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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 03:38:40 UTC

Update Date

2021-09-24 03:38:40 UTC

HMDB ID

HMDB0303660

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Leucocyanidin

Description

Leucocyanidin, also known as 3,3',4,4',5,7-flavanhexol or resivit, is a member of the class of compounds known as catechins. Catechins are compounds containing a catechin moiety, which is a 3,4-dihydro-2-chromene-3,5.7-tiol. Thus, leucocyanidin is considered to be a flavonoid lipid molecule. Leucocyanidin is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Leucocyanidin can be found in a number of food items such as climbing bean, black mulberry, corn salad, and caraway, which makes leucocyanidin a potential biomarker for the consumption of these food products. Leucocyanidin is a colorless chemical compound that is a member of the class of natural products known as leucoanthocyanidins .

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0303660
     RDKit          3D
Leucocyanidin
 36 38  0  0  0  0  0  0  0  0999 V2000
   -4.8016   -1.6867    2.2171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9432   -1.1160    1.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3549   -0.5982    0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5103   -0.0202   -0.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0206    0.4721   -2.0235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1637    0.0200   -0.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7045   -0.5057    0.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5887   -1.0536    1.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3369   -0.4198    0.9095 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5845   -0.7933   -0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.2623    0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0862   -1.0242   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3352   -0.4605    0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4486    0.8391    0.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6783    1.4178    1.0075 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2876    1.5865    0.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3846    2.8874    1.3208 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0566    1.0322    0.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0474   -0.4024   -1.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3839   -1.5003   -2.2256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1010    0.5839   -1.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4244    1.0368   -2.6139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2440   -1.1187    2.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4077   -0.6294   -0.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5497    0.8969   -2.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2385   -1.4566    2.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6686   -1.9116   -0.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9819   -2.0390   -0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2183   -1.0479    0.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5536    0.9325    0.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5857    3.4752    1.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1669    1.6250    0.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8411    0.0959   -2.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0046   -2.3336   -1.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6597    1.4600   -0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4304    2.0185   -2.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 10 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  8  2  1  0
 18 11  1  0
 21  6  1  0
  1 23  1  0
  3 24  1  0
  5 25  1  0
  8 26  1  0
 10 27  1  0
 12 28  1  0
 13 29  1  0
 15 30  1  0
 17 31  1  0
 18 32  1  0
 19 33  1  0
 20 34  1  0
 21 35  1  0
 22 36  1  0
M  END

  Mrv0541 02241218272D          

 22 24  0  0  0  0            999 V2000
    0.3280   -2.2566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4101   -1.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0667   -1.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0667   -0.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8056    0.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5443   -0.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5443   -1.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8056   -1.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8056   -2.2566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0667   -1.4357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3280   -1.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3280   -0.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4101    0.2045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2010    1.4357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4623    1.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4623    0.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8056   -0.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0667    0.2045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0667    1.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8056    1.4357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7234    2.2566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2010    0.2045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303660

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1C(O)C2=C(O)C=C(O)C=C2OC1C1=CC(O)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13-21H

> <INCHI_KEY>
SBZWTSHAFILOTE-UHFFFAOYSA-N

> <FORMULA>
C15H14O7

> <MOLECULAR_WEIGHT>
306.2675

> <EXACT_MASS>
306.073952802

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
28.84175887246468

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,4,5,7-tetrol

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
0.8761108683333332

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.54750159896668

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.950550451971058

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6966922314631683

> <JCHEM_POLAR_SURFACE_AREA>
130.61

> <JCHEM_REFRACTIVITY>
75.2072

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
leucocyanidin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303660
     RDKit          3D
Leucocyanidin
 36 38  0  0  0  0  0  0  0  0999 V2000
   -4.8016   -1.6867    2.2171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9432   -1.1160    1.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3549   -0.5982    0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5103   -0.0202   -0.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0206    0.4721   -2.0235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1637    0.0200   -0.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7045   -0.5057    0.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5887   -1.0536    1.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3369   -0.4198    0.9095 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5845   -0.7933   -0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.2623    0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0862   -1.0242   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3352   -0.4605    0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4486    0.8391    0.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6783    1.4178    1.0075 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2876    1.5865    0.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3846    2.8874    1.3208 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0566    1.0322    0.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0474   -0.4024   -1.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3839   -1.5003   -2.2256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1010    0.5839   -1.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4244    1.0368   -2.6139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2440   -1.1187    2.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4077   -0.6294   -0.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5497    0.8969   -2.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2385   -1.4566    2.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6686   -1.9116   -0.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9819   -2.0390   -0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2183   -1.0479    0.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5536    0.9325    0.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5857    3.4752    1.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1669    1.6250    0.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8411    0.0959   -2.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0046   -2.3336   -1.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6597    1.4600   -0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4304    2.0185   -2.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 10 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  8  2  1  0
 18 11  1  0
 21  6  1  0
  1 23  1  0
  3 24  1  0
  5 25  1  0
  8 26  1  0
 10 27  1  0
 12 28  1  0
 13 29  1  0
 15 30  1  0
 17 31  1  0
 18 32  1  0
 19 33  1  0
 20 34  1  0
 21 35  1  0
 22 36  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       0.612  -4.212   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       0.766  -2.680   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.991  -1.914   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.991  -0.383   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.370   0.382   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.749  -0.383   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.749  -1.914   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.370  -2.680   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       3.370  -4.212   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -1.991  -2.680   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.612  -1.914   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.612  -0.383   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.766   0.382   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -5.975   2.680   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -4.596   1.914   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.596   0.382   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.370  -0.383   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.991   0.382   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.991   1.914   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.370   2.680   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.217   4.212   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       5.975   0.382   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5   13                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   22                                                  
CONECT    7    6    8                                                       
CONECT    8    3    7    9                                                  
CONECT    9    8                                                            
CONECT   10   11                                                            
CONECT   11    2   10   12                                                  
CONECT   12   11   13   18                                                  
CONECT   13    4   12                                                       
CONECT   14   15                                                            
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   12   17   19                                                  
CONECT   19   18   20                                                       
CONECT   20   15   19   21                                                  
CONECT   21   20                                                            
CONECT   22    6                                                            
MASTER        0    0    0    0    0    0    0    0   22    0   48    0
END

COMPND    HMDB0303660
HETATM    1  O1  UNL     1      -4.802  -1.687   2.217  1.00  0.00           O  
HETATM    2  C1  UNL     1      -3.943  -1.116   1.288  1.00  0.00           C  
HETATM    3  C2  UNL     1      -4.355  -0.598   0.094  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.510  -0.020  -0.854  1.00  0.00           C  
HETATM    5  O2  UNL     1      -4.021   0.472  -2.024  1.00  0.00           O  
HETATM    6  C4  UNL     1      -2.164   0.020  -0.540  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.704  -0.506   0.685  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.589  -1.054   1.559  1.00  0.00           C  
HETATM    9  O3  UNL     1      -0.337  -0.420   0.909  1.00  0.00           O  
HETATM   10  C7  UNL     1       0.584  -0.793  -0.131  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.934  -0.262   0.150  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.086  -1.024  -0.015  1.00  0.00           C  
HETATM   13  C10 UNL     1       4.335  -0.461   0.272  1.00  0.00           C  
HETATM   14  C11 UNL     1       4.449   0.839   0.717  1.00  0.00           C  
HETATM   15  O4  UNL     1       5.678   1.418   1.007  1.00  0.00           O  
HETATM   16  C12 UNL     1       3.288   1.586   0.877  1.00  0.00           C  
HETATM   17  O5  UNL     1       3.385   2.887   1.321  1.00  0.00           O  
HETATM   18  C13 UNL     1       2.057   1.032   0.594  1.00  0.00           C  
HETATM   19  C14 UNL     1       0.047  -0.402  -1.482  1.00  0.00           C  
HETATM   20  O6  UNL     1      -0.384  -1.500  -2.226  1.00  0.00           O  
HETATM   21  C15 UNL     1      -1.101   0.584  -1.374  1.00  0.00           C  
HETATM   22  O7  UNL     1      -1.424   1.037  -2.614  1.00  0.00           O  
HETATM   23  H1  UNL     1      -5.244  -1.119   2.954  1.00  0.00           H  
HETATM   24  H2  UNL     1      -5.408  -0.629  -0.153  1.00  0.00           H  
HETATM   25  H3  UNL     1      -3.550   0.897  -2.758  1.00  0.00           H  
HETATM   26  H4  UNL     1      -2.239  -1.457   2.502  1.00  0.00           H  
HETATM   27  H5  UNL     1       0.669  -1.912  -0.137  1.00  0.00           H  
HETATM   28  H6  UNL     1       2.982  -2.039  -0.363  1.00  0.00           H  
HETATM   29  H7  UNL     1       5.218  -1.048   0.144  1.00  0.00           H  
HETATM   30  H8  UNL     1       6.554   0.932   0.913  1.00  0.00           H  
HETATM   31  H9  UNL     1       2.586   3.475   1.455  1.00  0.00           H  
HETATM   32  H10 UNL     1       1.167   1.625   0.725  1.00  0.00           H  
HETATM   33  H11 UNL     1       0.841   0.096  -2.075  1.00  0.00           H  
HETATM   34  H12 UNL     1       0.005  -2.334  -1.912  1.00  0.00           H  
HETATM   35  H13 UNL     1      -0.660   1.460  -0.802  1.00  0.00           H  
HETATM   36  H14 UNL     1      -1.430   2.019  -2.668  1.00  0.00           H  
CONECT    1    2   23
CONECT    2    3    3    8
CONECT    3    4   24
CONECT    4    5    6    6
CONECT    5   25
CONECT    6    7   21
CONECT    7    8    8    9
CONECT    8   26
CONECT    9   10
CONECT   10   11   19   27
CONECT   11   12   12   18
CONECT   12   13   28
CONECT   13   14   14   29
CONECT   14   15   16
CONECT   15   30
CONECT   16   17   18   18
CONECT   17   31
CONECT   18   32
CONECT   19   20   21   33
CONECT   20   34
CONECT   21   22   35
CONECT   22   36
END

HMDB0303660
     RDKit          3D
Leucocyanidin
 36 38  0  0  0  0  0  0  0  0999 V2000
   -4.8016   -1.6867    2.2171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9432   -1.1160    1.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3549   -0.5982    0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5103   -0.0202   -0.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0206    0.4721   -2.0235 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1637    0.0200   -0.5397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7045   -0.5057    0.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5887   -1.0536    1.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3369   -0.4198    0.9095 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5845   -0.7933   -0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.2623    0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0862   -1.0242   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3352   -0.4605    0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4486    0.8391    0.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6783    1.4178    1.0075 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2876    1.5865    0.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3846    2.8874    1.3208 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0566    1.0322    0.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0474   -0.4024   -1.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3839   -1.5003   -2.2256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1010    0.5839   -1.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4244    1.0368   -2.6139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2440   -1.1187    2.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4077   -0.6294   -0.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5497    0.8969   -2.7576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2385   -1.4566    2.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6686   -1.9116   -0.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9819   -2.0390   -0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2183   -1.0479    0.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5536    0.9325    0.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5857    3.4752    1.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1669    1.6250    0.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8411    0.0959   -2.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0046   -2.3336   -1.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6597    1.4600   -0.8018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4304    2.0185   -2.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  2  0
 10 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
  8  2  1  0
 18 11  1  0
 21  6  1  0
  1 23  1  0
  3 24  1  0
  5 25  1  0
  8 26  1  0
 10 27  1  0
 12 28  1  0
 13 29  1  0
 15 30  1  0
 17 31  1  0
 18 32  1  0
 19 33  1  0
 20 34  1  0
 21 35  1  0
 22 36  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,4,5,7-tetrol	ChEBI
3,3',4,4',5,7-Flavanhexol	ChEBI
3,4-Cyanidiol	ChEBI
Leucoanthocyanidol	ChEBI
Leucocianidol	ChEBI
Leucocyanidol	ChEBI
Leukocyanidine	ChEBI
Procyanidol	ChEBI
Resivit	ChEBI
3,3',4,4',5,7-Flavanhexanol	MeSH
3,3',4,4',5,7-Hexahydroflavane	MeSH
5,7,3,4-Tetrahydroxyflavan-3',4'-diol	MeSH
Venen tabs	MeSH
Flavanhexanol	MeSH
Leucodyanidol	MeSH

Chemical Formula

C₁₅H₁₄O₇

Average Molecular Weight

306.2675

Monoisotopic Molecular Weight

306.073952802

IUPAC Name

2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,4,5,7-tetrol

Traditional Name

leucocyanidin

CAS Registry Number

Not Available

SMILES

OC1C(O)C2=C(O)C=C(O)C=C2OC1C1=CC(O)=C(O)C=C1

InChI Identifier

InChI=1S/C15H14O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,13-21H

InChI Key

SBZWTSHAFILOTE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as catechins. Catechins are compounds containing a catechin moiety, which is a 3,4-dihydro-2-chromene-3,5.7-Tiol.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavans

Direct Parent

Catechins

Alternative Parents

Substituents

Catechin
Leucoanthocyanidin-skeleton
3'-hydroxyflavonoid
3-hydroxyflavonoid
4'-hydroxyflavonoid
7-hydroxyflavonoid
Hydroxyflavonoid
4-hydroxyflavonoid
5-hydroxyflavonoid
Chromane
Benzopyran
1-benzopyran
Catechol
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Secondary alcohol
1,2-diol
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

leucoanthocyanidin (CHEBI:15758 )
Flavans, Flavanols and Leucoanthocyanidins (LMPK12020202 )
a leucoanthocyanidin (CPD-590 )

Ontology

Not Available

Exogenous (HMDB: HMDB0303660)

Herbs and Spices (FooDB: FOOD00866)

Nut

Almond (FooDB: FOOD00148)
Brazil nut (FooDB: FOOD00024)
Cashew nut (FooDB: FOOD00011)
Chestnut (FooDB: FOOD00045)
Hazelnut (FooDB: FOOD00376)
Peanut (FooDB: FOOD00016)
Pecan nut (FooDB: FOOD00044)
Pine nut (FooDB: FOOD00138)
Pistachio (FooDB: FOOD00140)
Walnut (FooDB: FOOD00608)
Acorn (FooDB: FOOD00282)
Beech nut (FooDB: FOOD00299)
Butternut (FooDB: FOOD00316)
Chinese chestnut (FooDB: FOOD00331)
European chestnut (FooDB: FOOD00363)
Hickory nut (FooDB: FOOD00377)
Macadamia nut (FooDB: FOOD00525)
Mixed nuts (FooDB: FOOD00771)
Pili nut (FooDB: FOOD00432)
Colorado pinyon (FooDB: FOOD00433)
Black walnut (FooDB: FOOD00093)
Common walnut (FooDB: FOOD00094)
Japanese chestnut (FooDB: FOOD00385)
Common hazelnut (FooDB: FOOD00062)
Macadamia nut (M. tetraphylla) (FooDB: FOOD00225)
Japanese walnut (FooDB: FOOD00240)
Nuts (FooDB: FOOD00869)

Fruit

Pome

Drupe

Apricot (FooDB: FOOD00144)
Prunus (Cherry, Plum) (FooDB: FOOD00143)
Nectarine (FooDB: FOOD00229)
Peach (FooDB: FOOD00149)
European plum (FooDB: FOOD00147)
Sour cherry (FooDB: FOOD00146)
Sweet cherry (FooDB: FOOD00145)
Common chokecherry (FooDB: FOOD00562)
Peach (var.) (FooDB: FOOD00230)

Tropical fruit

Berry

Bilberry (FooDB: FOOD00193)
Rubus (Blackberry, Raspberry) (FooDB: FOOD00160)
Vaccinium (Blueberry, Cranberry, Huckleberry) (FooDB: FOOD00188)
Blackcurrant (FooDB: FOOD00155)
Redcurrant (FooDB: FOOD00156)
Elderberry (FooDB: FOOD00358)
Gooseberry (FooDB: FOOD00157)
Grape (FooDB: FOOD00369)
Lingonberry (FooDB: FOOD00194)
Loganberry (FooDB: FOOD00400)
Strawberry (FooDB: FOOD00083)
Boysenberry (FooDB: FOOD00542)
American cranberry (FooDB: FOOD00192)
Common grape (FooDB: FOOD00204)
Strawberry guava (FooDB: FOOD00482)
Black mulberry (FooDB: FOOD00117)
Red raspberry (FooDB: FOOD00162)
Muscadine grape (FooDB: FOOD00203)
Salmonberry (FooDB: FOOD00456)
Alaska blueberry (FooDB: FOOD00380)
Sea-buckthornberry (FooDB: FOOD00087)
Black elderberry (FooDB: FOOD00166)
Black crowberry (FooDB: FOOD00075)
Black huckleberry (FooDB: FOOD00084)
Mulberry (FooDB: FOOD00116)
Black chokeberry (FooDB: FOOD00136)
Cloudberry (FooDB: FOOD00161)
Black raspberry (FooDB: FOOD00163)
Rowanberry (FooDB: FOOD00176)
Lowbush blueberry (FooDB: FOOD00189)
Sparkleberry (FooDB: FOOD00190)
Highbush blueberry (FooDB: FOOD00191)
Arctic blackberry (FooDB: FOOD00207)
Bayberry (FooDB: FOOD00209)
Elliott's blueberry (FooDB: FOOD00210)
Canada blueberry (FooDB: FOOD00211)
Bog bilberry (FooDB: FOOD00212)
Buffalo currant (FooDB: FOOD00213)
European cranberry (FooDB: FOOD00217)
Deerberry (FooDB: FOOD00218)
Cascade huckleberry (FooDB: FOOD00220)
Oval-leaf huckleberry (FooDB: FOOD00221)
Evergreen huckleberry (FooDB: FOOD00222)
Red huckleberry (FooDB: FOOD00223)
Summer grape (FooDB: FOOD00227)
Fox grape (FooDB: FOOD00228)
Half-highbush blueberry (FooDB: FOOD00248)
Jostaberry (FooDB: FOOD00257)
Sweet rowanberry (FooDB: FOOD00265)
Skunk currant (FooDB: FOOD00267)
Squashberry (FooDB: FOOD00344)
Ohelo berry (FooDB: FOOD00419)
Chinese bayberry (FooDB: FOOD00852)
Saskatoon berry (FooDB: FOOD00884)
Nanking cherry (FooDB: FOOD00885)

Other fruit

Date (FooDB: FOOD00135)
Fig (FooDB: FOOD00081)
Jujube (FooDB: FOOD00388)

Citrus

Grapefruit (FooDB: FOOD00256)
Lemon (FooDB: FOOD00054)
Lime (FooDB: FOOD00053)
Sweet orange (FooDB: FOOD00057)
Mandarin orange (Clementine, Tangerine) (FooDB: FOOD00056)
Persian lime (FooDB: FOOD00543)
Pummelo (FooDB: FOOD00055)
Grapefruit/Pummelo hybrid (FooDB: FOOD00255)
Citrus (FooDB: FOOD00859)

Fruits (FooDB: FOOD00871)

Vegetable

Shoot vegetable

Fruit vegetable

Eggplant (FooDB: FOOD00174)
Avocado (FooDB: FOOD00130)
Groundcherry (FooDB: FOOD00371)
Olive (FooDB: FOOD00121)
Pepper (FooDB: FOOD00040)
Garden tomato (FooDB: FOOD00171)
Mexican groundcherry (FooDB: FOOD00491)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Garden tomato (var.) (FooDB: FOOD00173)
Cherry tomato (FooDB: FOOD00172)
Pepper (C. baccatum) (FooDB: FOOD00231)
Pepper (C. chinense) (FooDB: FOOD00232)
Pepper (Capsicum) (FooDB: FOOD00233)
Pepper (C. frutescens) (FooDB: FOOD00428)
Pepper (C. pubescens) (FooDB: FOOD00849)
Orange bell pepper (FooDB: FOOD00879)

Root vegetable

Cabbage

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Swiss chard (FooDB: FOOD00237)
Garden cress (FooDB: FOOD00099)
Endive (FooDB: FOOD00048)
Spinach (FooDB: FOOD00178)
Common beet (FooDB: FOOD00025)
Garland chrysanthemum (FooDB: FOOD00333)
Jute (FooDB: FOOD00389)
Lambsquarters (FooDB: FOOD00394)
New Zealand spinach (FooDB: FOOD00415)
Swamp cabbage (FooDB: FOOD00091)
Rocket salad (ssp.) (FooDB: FOOD00077)
Yautia (FooDB: FOOD00510)
Romaine lettuce (FooDB: FOOD00888)
Rocket salad (FooDB: FOOD00244)
Chicory leaves (FooDB: FOOD00250)
Corn salad (FooDB: FOOD00340)
Malabar spinach (FooDB: FOOD00404)
Ostrich fern (FooDB: FOOD00556)
Green vegetables (FooDB: FOOD00872)

Mushroom

Tuber

Onion-family vegetable

Leek (FooDB: FOOD00007)
Allium (FooDB: FOOD00005)
Wild leek (FooDB: FOOD00396)
Shallot (FooDB: FOOD00243)
Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Other vegetable

Okra (FooDB: FOOD00420)
Horseradish tree (FooDB: FOOD00379)
Sacred lotus (FooDB: FOOD00402)
Tree fern (FooDB: FOOD00797)
Chinese water chestnut (FooDB: FOOD00332)
Nopal (FooDB: FOOD00416)
Carob (FooDB: FOOD00321)
Agave (FooDB: FOOD00563)
Narrowleaf cattail (FooDB: FOOD00564)
Giant butterbur (FooDB: FOOD00314)
Sesbania flower (FooDB: FOOD00469)

Stalk vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Cereal and cereal product

Other bread

Other bread (FooDB: FOOD00269)

Cereal

Cereal product

Dough

Sourdough (FooDB: FOOD00275)

Cereals and cereal products (FooDB: FOOD00858)

Pulse

Bean

Lentil

Lentils (FooDB: FOOD00098)

Pea

Other pulse

White lupine (FooDB: FOOD00403)
Lupine (FooDB: FOOD00104)

Pulses (FooDB: FOOD00867)

Soy

Soy bean (FooDB: FOOD00085)

Soy product

Other soy product (FooDB: FOOD00271)

Abalone (FooDB: FOOD00279)
Conch (FooDB: FOOD00611)

Gourd

Chayote (FooDB: FOOD00325)
Cucumber (FooDB: FOOD00065)
Muskmelon (FooDB: FOOD00064)
Cucurbita (FooDB: FOOD00066)
Watermelon (FooDB: FOOD00052)
Bitter gourd (FooDB: FOOD00115)
Calabash (FooDB: FOOD00318)
Towel gourd (FooDB: FOOD00492)
Winter squash (FooDB: FOOD00283)
Butternut squash (FooDB: FOOD00317)
Wax gourd (FooDB: FOOD00499)
Green zucchini (FooDB: FOOD00875)
Yellow zucchini (FooDB: FOOD00876)
Japanese pumpkin (FooDB: FOOD00886)
Sunburst squash (pattypan squash) (FooDB: FOOD00874)
Tinda (FooDB: FOOD00559)
Horned melon (FooDB: FOOD00761)

Tea

Herbal tea

Greenthread tea (FooDB: FOOD00820)

Cocoa and cocoa product

Cocoa

Cocoa bean (FooDB: FOOD00182)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Flavonoid Biosynthesis (PathBank: SMP0012021)

Role

Biological role

Capillariprotective (HMDB: HMDB0303660)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.44	ALOGPS
logP	0.88	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	8.95	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	130.61 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	75.21 m³·mol⁻¹	ChemAxon
Polarizability	28.84 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	172.013	32859911
AllCCS	[M+H-H2O]+	168.454	32859911
AllCCS	[M+Na]+	176.263	32859911
AllCCS	[M+NH4]+	175.314	32859911
AllCCS	[M-H]-	169.416	32859911
AllCCS	[M+Na-2H]-	168.974	32859911
AllCCS	[M+HCOO]-	168.623	32859911
DeepCCS	[M+H]+	170.481	30932474
DeepCCS	[M-H]-	168.123	30932474
DeepCCS	[M-2H]-	201.699	30932474
DeepCCS	[M+Na]+	176.926	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Leucocyanidin ESI-TOF 20V, Negative-QTOF	splash10-004r-0950000000-538e24b231bc36c09f48	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Leucocyanidin ESI-TOF 30V, Negative-QTOF	splash10-004i-0900000000-797dae0ccbdefbfd105b	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Leucocyanidin ESI-TOF 10V, Negative-QTOF	splash10-004r-0591000000-e96e5118c1fd0f849dad	2017-08-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Leucocyanidin ESI-TOF 10V, Negative-QTOF	splash10-0ufr-0696101000-edfdbd9489a088bbb600	2017-08-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucocyanidin 10V, Positive-QTOF	splash10-0a4i-0229000000-f16f1b0ba3ccec0c57f6	2015-05-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucocyanidin 20V, Positive-QTOF	splash10-0a4r-0921000000-7b8492b35e171f503e18	2015-05-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucocyanidin 40V, Positive-QTOF	splash10-059i-2900000000-5d19792f638eed489573	2015-05-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucocyanidin 10V, Negative-QTOF	splash10-0a4i-0309000000-a9fdfdae71bf3feadbdd	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucocyanidin 20V, Negative-QTOF	splash10-0pb9-0933000000-7b7b8949cd99285d0f5f	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucocyanidin 40V, Negative-QTOF	splash10-0a6r-3910000000-2217a1d0c4ee0b928648	2015-05-27	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucocyanidin 10V, Positive-QTOF	splash10-0a4i-0239000000-88a49cd6374b617d22aa	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucocyanidin 20V, Positive-QTOF	splash10-0pi0-0911000000-06fdf563a5ddcdb02d8d	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucocyanidin 40V, Positive-QTOF	splash10-00di-1910000000-e895c788a190d251d066	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucocyanidin 10V, Negative-QTOF	splash10-0a4i-0009000000-408fca4c89a0c93ccd33	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucocyanidin 20V, Negative-QTOF	splash10-056s-0941000000-4f41d8f8c299bca544b6	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Leucocyanidin 40V, Negative-QTOF	splash10-0zmi-0920000000-c9e0db584f9840cf1fbd	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB017699

KNApSAcK ID

C00007235

Chemspider ID

64694

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71629

PDB ID

Not Available

ChEBI ID

15758

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1019381

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Leucocyanidin (HMDB0303660)

MOL for HMDB0303660 (Leucocyanidin)

3D MOL for HMDB0303660 (Leucocyanidin)

3D SDF for HMDB0303660 (Leucocyanidin)

3D-SDF for HMDB0303660 (Leucocyanidin)

PDB for HMDB0303660 (Leucocyanidin)

3D PDB for HMDB0303660 (Leucocyanidin)

SMILES for HMDB0303660 (Leucocyanidin)

INCHI for HMDB0303660 (Leucocyanidin)

Structure for HMDB0303660 (Leucocyanidin)

3D Structure for HMDB0303660 (Leucocyanidin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra