Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-08 14:59:10 UTC

Update Date

2022-03-07 03:17:33 UTC

HMDB ID

HMDB0029187

Secondary Accession Numbers

HMDB29187

Metabolite Identification

Common Name

5-(3',5')-Dihydroxyphenyl-gamma-valerolactone

Description

5-(3',5')-Dihydroxyphenyl-gamma-valerolactone belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3. Based on a literature review very few articles have been published on 5-(3',5')-Dihydroxyphenyl-gamma-valerolactone.

Structure

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

HMDB0029187
     RDKit          3D
5-(3',5')-Dihydroxyphenyl-gamma-valerolactone
 29 30  0  0  0  0  0  0  0  0999 V2000
    4.1004   -2.0262   -0.1058 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1998   -0.9939   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5084    0.1526    0.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6395    1.2057    0.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0042    2.3255    1.4654 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4170    1.0903    0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0551   -0.0287   -0.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2627   -0.1175   -1.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3323   -0.7084   -0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5494    0.1046    0.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0343   -0.1826    1.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5295   -0.2862   -0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0496    0.9426   -0.7804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5074   -0.7558   -1.1034 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9593   -1.0680   -0.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8158   -2.1469   -0.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4619    0.2293    1.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3441    3.1111    1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7362    1.9209    0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1300   -0.6651   -2.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5929    0.9135   -1.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9806   -1.7122   -0.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9256   -0.2093    1.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5080    1.2054    0.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4666    0.6620    1.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1124   -1.1550    1.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3797   -1.0073   -0.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6306    1.1807   -1.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7498   -1.9812   -1.2222 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  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
  7 15  2  0
 15  2  1  0
 14  9  1  0
  1 16  1  0
  3 17  1  0
  5 18  1  0
  6 19  1  0
  8 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 15 29  1  0
M  END

  Mrv0541 09081214472D          

 15 16  0  0  0  0            999 V2000
   -3.4473    1.3205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1147    0.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8598    0.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0348    0.0510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7799    0.8356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1965    1.4190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7840    0.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9590    0.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1965   -0.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7840   -0.7245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9590   -0.7245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5465   -0.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2785   -0.0100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3674   -1.3078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8292    1.2481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  0  0  0  0
  7  9  2  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 14  1  0  0  0  0
  2 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0029187

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1CCC(CC2=CC(O)=CC(O)=C2)O1

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O4/c12-8-3-7(4-9(13)6-8)5-10-1-2-11(14)15-10/h3-4,6,10-14H,1-2,5H2

> <INCHI_KEY>
NYNURYJSLOFNTQ-UHFFFAOYSA-N

> <FORMULA>
C11H14O4

> <MOLECULAR_WEIGHT>
210.2265

> <EXACT_MASS>
210.089208936

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
21.58128826030707

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(5-hydroxyoxolan-2-yl)methyl]benzene-1,3-diol

> <ALOGPS_LOGP>
0.55

> <JCHEM_LOGP>
1.403192243

> <ALOGPS_LOGS>
-1.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.749213724327376

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.304245380311613

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9080592992629777

> <JCHEM_POLAR_SURFACE_AREA>
69.92

> <JCHEM_REFRACTIVITY>
54.693400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.89e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(5-hydroxyoxolan-2-yl)methyl]benzene-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029187
     RDKit          3D
5-(3',5')-Dihydroxyphenyl-gamma-valerolactone
 29 30  0  0  0  0  0  0  0  0999 V2000
    4.1004   -2.0262   -0.1058 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1998   -0.9939   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5084    0.1526    0.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6395    1.2057    0.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0042    2.3255    1.4654 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4170    1.0903    0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0551   -0.0287   -0.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2627   -0.1175   -1.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3323   -0.7084   -0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5494    0.1046    0.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0343   -0.1826    1.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5295   -0.2862   -0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0496    0.9426   -0.7804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5074   -0.7558   -1.1034 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9593   -1.0680   -0.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8158   -2.1469   -0.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4619    0.2293    1.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3441    3.1111    1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7362    1.9209    0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1300   -0.6651   -2.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5929    0.9135   -1.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9806   -1.7122   -0.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9256   -0.2093    1.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5080    1.2054    0.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4666    0.6620    1.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1124   -1.1550    1.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3797   -1.0073   -0.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6306    1.1807   -1.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7498   -1.9812   -1.2222 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  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
  7 15  2  0
 15  2  1  0
 14  9  1  0
  1 16  1  0
  3 17  1  0
  5 18  1  0
  6 19  1  0
  8 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 15 29  1  0
M  END

HEADER    PROTEIN                                 08-SEP-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-12         0                                  
HETATM    1  O   UNK     0      -6.435   2.465   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -7.681   1.560   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.205   0.095   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.665   0.095   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.189   1.560   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.100   2.649   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.330   1.315   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.790   1.315   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.100  -0.019   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.330  -1.352   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.790  -1.352   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.020  -0.019   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.520  -0.019   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -4.419  -2.441   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -9.015   2.330   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3   15                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    1    4    6                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7   12                                                       
CONECT    9    7   10                                                       
CONECT   10    9   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12    8   11   13                                                  
CONECT   13   12                                                            
CONECT   14   10                                                            
CONECT   15    2                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

COMPND    HMDB0029187
HETATM    1  O1  UNL     1       4.100  -2.026  -0.106  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.200  -0.994  -0.043  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.508   0.153   0.660  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.640   1.206   0.748  1.00  0.00           C  
HETATM    5  O2  UNL     1       3.004   2.325   1.465  1.00  0.00           O  
HETATM    6  C4  UNL     1       1.417   1.090   0.100  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.055  -0.029  -0.615  1.00  0.00           C  
HETATM    8  C6  UNL     1      -0.263  -0.118  -1.296  1.00  0.00           C  
HETATM    9  C7  UNL     1      -1.332  -0.708  -0.409  1.00  0.00           C  
HETATM   10  C8  UNL     1      -1.549   0.105   0.834  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.034  -0.183   1.097  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.529  -0.286  -0.329  1.00  0.00           C  
HETATM   13  O3  UNL     1      -4.050   0.943  -0.780  1.00  0.00           O  
HETATM   14  O4  UNL     1      -2.507  -0.756  -1.103  1.00  0.00           O  
HETATM   15  C11 UNL     1       1.959  -1.068  -0.680  1.00  0.00           C  
HETATM   16  H1  UNL     1       4.816  -2.147  -0.806  1.00  0.00           H  
HETATM   17  H2  UNL     1       4.462   0.229   1.159  1.00  0.00           H  
HETATM   18  H3  UNL     1       2.344   3.111   1.525  1.00  0.00           H  
HETATM   19  H4  UNL     1       0.736   1.921   0.172  1.00  0.00           H  
HETATM   20  H5  UNL     1      -0.130  -0.665  -2.226  1.00  0.00           H  
HETATM   21  H6  UNL     1      -0.593   0.913  -1.550  1.00  0.00           H  
HETATM   22  H7  UNL     1      -0.981  -1.712  -0.106  1.00  0.00           H  
HETATM   23  H8  UNL     1      -0.926  -0.209   1.673  1.00  0.00           H  
HETATM   24  H9  UNL     1      -1.508   1.205   0.631  1.00  0.00           H  
HETATM   25  H10 UNL     1      -3.467   0.662   1.647  1.00  0.00           H  
HETATM   26  H11 UNL     1      -3.112  -1.155   1.630  1.00  0.00           H  
HETATM   27  H12 UNL     1      -4.380  -1.007  -0.415  1.00  0.00           H  
HETATM   28  H13 UNL     1      -3.631   1.181  -1.653  1.00  0.00           H  
HETATM   29  H14 UNL     1       1.750  -1.981  -1.222  1.00  0.00           H  
CONECT    1    2   16
CONECT    2    3    3   15
CONECT    3    4   17
CONECT    4    5    6    6
CONECT    5   18
CONECT    6    7   19
CONECT    7    8   15   15
CONECT    8    9   20   21
CONECT    9   10   14   22
CONECT   10   11   23   24
CONECT   11   12   25   26
CONECT   12   13   14   27
CONECT   13   28
CONECT   15   29
END

HMDB0029187
     RDKit          3D
5-(3',5')-Dihydroxyphenyl-gamma-valerolactone
 29 30  0  0  0  0  0  0  0  0999 V2000
    4.1004   -2.0262   -0.1058 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1998   -0.9939   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5084    0.1526    0.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6395    1.2057    0.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0042    2.3255    1.4654 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4170    1.0903    0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0551   -0.0287   -0.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2627   -0.1175   -1.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3323   -0.7084   -0.4093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5494    0.1046    0.8344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0343   -0.1826    1.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5295   -0.2862   -0.3295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0496    0.9426   -0.7804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5074   -0.7558   -1.1034 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9593   -1.0680   -0.6797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8158   -2.1469   -0.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4619    0.2293    1.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3441    3.1111    1.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7362    1.9209    0.1718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1300   -0.6651   -2.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5929    0.9135   -1.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9806   -1.7122   -0.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9256   -0.2093    1.6729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5080    1.2054    0.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4666    0.6620    1.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1124   -1.1550    1.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3797   -1.0073   -0.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6306    1.1807   -1.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7498   -1.9812   -1.2222 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  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
  7 15  2  0
 15  2  1  0
 14  9  1  0
  1 16  1  0
  3 17  1  0
  5 18  1  0
  6 19  1  0
  8 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 10 24  1  0
 11 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 15 29  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
5-(3',5')-Dihydroxyphenyl-g-valerolactone	Generator
5-(3',5')-Dihydroxyphenyl-γ-valerolactone	Generator

Chemical Formula

C₁₁H₁₄O₄

Average Molecular Weight

210.2265

Monoisotopic Molecular Weight

210.089208936

IUPAC Name

5-[(5-hydroxyoxolan-2-yl)methyl]benzene-1,3-diol

Traditional Name

5-[(5-hydroxyoxolan-2-yl)methyl]benzene-1,3-diol

CAS Registry Number

Not Available

SMILES

OC1CCC(CC2=CC(O)=CC(O)=C2)O1

InChI Identifier

InChI=1S/C11H14O4/c12-8-3-7(4-9(13)6-8)5-10-1-2-11(14)15-10/h3-4,6,10-14H,1-2,5H2

InChI Key

NYNURYJSLOFNTQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as resorcinols. Resorcinols are compounds containing a resorcinol moiety, which is a benzene ring bearing two hydroxyl groups at positions 1 and 3.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monocyclic benzene moiety
Tetrahydrofuran
Hemiacetal
Oxacycle
Organoheterocyclic compound
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0029187)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

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
Water Solubility	3.89 g/L	ALOGPS
logP	0.55	ALOGPS
logP	1.4	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	9.3	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	69.92 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	54.69 m³·mol⁻¹	ChemAxon
Polarizability	21.58 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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
DarkChem	[M+H]+	149.287	31661259
DarkChem	[M-H]-	147.503	31661259
DeepCCS	[M+H]+	149.661	30932474
DeepCCS	[M-H]-	147.303	30932474
DeepCCS	[M-2H]-	182.211	30932474
DeepCCS	[M+Na]+	157.636	30932474
AllCCS	[M+H]+	148.2	32859911
AllCCS	[M+H-H2O]+	144.0	32859911
AllCCS	[M+NH4]+	152.2	32859911
AllCCS	[M+Na]+	153.3	32859911
AllCCS	[M-H]-	148.5	32859911
AllCCS	[M+Na-2H]-	148.8	32859911
AllCCS	[M+HCOO]-	149.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-(3',5')-Dihydroxyphenyl-gamma-valerolactone	OC1CCC(CC2=CC(O)=CC(O)=C2)O1	3680.9	Standard polar	33892256
5-(3',5')-Dihydroxyphenyl-gamma-valerolactone	OC1CCC(CC2=CC(O)=CC(O)=C2)O1	2156.5	Standard non polar	33892256
5-(3',5')-Dihydroxyphenyl-gamma-valerolactone	OC1CCC(CC2=CC(O)=CC(O)=C2)O1	2148.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-(3',5')-Dihydroxyphenyl-gamma-valerolactone,1TMS,isomer #1	C[Si](C)(C)OC1CCC(CC2=CC(O)=CC(O)=C2)O1	2132.6	Semi standard non polar	33892256
5-(3',5')-Dihydroxyphenyl-gamma-valerolactone,1TMS,isomer #2	C[Si](C)(C)OC1=CC(O)=CC(CC2CCC(O)O2)=C1	2110.1	Semi standard non polar	33892256
5-(3',5')-Dihydroxyphenyl-gamma-valerolactone,2TMS,isomer #1	C[Si](C)(C)OC1=CC(O)=CC(CC2CCC(O[Si](C)(C)C)O2)=C1	2122.7	Semi standard non polar	33892256
5-(3',5')-Dihydroxyphenyl-gamma-valerolactone,2TMS,isomer #2	C[Si](C)(C)OC1=CC(CC2CCC(O)O2)=CC(O[Si](C)(C)C)=C1	2112.4	Semi standard non polar	33892256
5-(3',5')-Dihydroxyphenyl-gamma-valerolactone,3TMS,isomer #1	C[Si](C)(C)OC1=CC(CC2CCC(O[Si](C)(C)C)O2)=CC(O[Si](C)(C)C)=C1	2131.6	Semi standard non polar	33892256
5-(3',5')-Dihydroxyphenyl-gamma-valerolactone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1CCC(CC2=CC(O)=CC(O)=C2)O1	2418.0	Semi standard non polar	33892256
5-(3',5')-Dihydroxyphenyl-gamma-valerolactone,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(CC2CCC(O)O2)=C1	2374.6	Semi standard non polar	33892256
5-(3',5')-Dihydroxyphenyl-gamma-valerolactone,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(O)=CC(CC2CCC(O[Si](C)(C)C(C)(C)C)O2)=C1	2577.1	Semi standard non polar	33892256
5-(3',5')-Dihydroxyphenyl-gamma-valerolactone,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC1=CC(CC2CCC(O)O2)=CC(O[Si](C)(C)C(C)(C)C)=C1	2555.9	Semi standard non polar	33892256
5-(3',5')-Dihydroxyphenyl-gamma-valerolactone,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC(CC2CCC(O[Si](C)(C)C(C)(C)C)O2)=CC(O[Si](C)(C)C(C)(C)C)=C1	2785.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(3',5')-Dihydroxyphenyl-gamma-valerolactone GC-MS (Non-derivatized) - 70eV, Positive	splash10-00fr-8900000000-34e41ddc2c8cf349c079	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(3',5')-Dihydroxyphenyl-gamma-valerolactone GC-MS (3 TMS) - 70eV, Positive	splash10-03xr-9774700000-fd7bee413c47981d36b4	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(3',5')-Dihydroxyphenyl-gamma-valerolactone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(3',5')-Dihydroxyphenyl-gamma-valerolactone 10V, Positive-QTOF	splash10-03di-0690000000-62d52ef107ffa964c663	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(3',5')-Dihydroxyphenyl-gamma-valerolactone 20V, Positive-QTOF	splash10-01p9-2910000000-d70d9811f9edcce0faeb	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(3',5')-Dihydroxyphenyl-gamma-valerolactone 40V, Positive-QTOF	splash10-05g1-5900000000-b9602ebdf28c2adaaa37	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(3',5')-Dihydroxyphenyl-gamma-valerolactone 10V, Negative-QTOF	splash10-0a4i-0290000000-73ea3a1ecceb20b22c33	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(3',5')-Dihydroxyphenyl-gamma-valerolactone 20V, Negative-QTOF	splash10-08fu-0930000000-47d84a1628aecaeadcf5	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(3',5')-Dihydroxyphenyl-gamma-valerolactone 40V, Negative-QTOF	splash10-0006-9300000000-54e279f88d78b9bb9006	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(3',5')-Dihydroxyphenyl-gamma-valerolactone 10V, Negative-QTOF	splash10-0a4i-0790000000-38605df02f12b30413b7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(3',5')-Dihydroxyphenyl-gamma-valerolactone 20V, Negative-QTOF	splash10-059i-1910000000-3282af2f48aa252fc097	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(3',5')-Dihydroxyphenyl-gamma-valerolactone 40V, Negative-QTOF	splash10-06du-8900000000-58ef5981496003afde98	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(3',5')-Dihydroxyphenyl-gamma-valerolactone 10V, Positive-QTOF	splash10-03di-0950000000-13a4ebf7702be2dc1873	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(3',5')-Dihydroxyphenyl-gamma-valerolactone 20V, Positive-QTOF	splash10-0ac0-3900000000-32baa887a5a240be91bc	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-(3',5')-Dihydroxyphenyl-gamma-valerolactone 40V, Positive-QTOF	splash10-0abi-3900000000-259bff490b99a7094ac6	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

35032832

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131750805

PDB ID

Not Available

ChEBI ID

168254

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 5-(3',5')-Dihydroxyphenyl-gamma-valerolactone (HMDB0029187)

MOL for HMDB0029187 (5-(3',5')-Dihydroxyphenyl-gamma-valerolactone)

3D MOL for HMDB0029187 (5-(3',5')-Dihydroxyphenyl-gamma-valerolactone)

3D SDF for HMDB0029187 (5-(3',5')-Dihydroxyphenyl-gamma-valerolactone)

3D-SDF for HMDB0029187 (5-(3',5')-Dihydroxyphenyl-gamma-valerolactone)

PDB for HMDB0029187 (5-(3',5')-Dihydroxyphenyl-gamma-valerolactone)

3D PDB for HMDB0029187 (5-(3',5')-Dihydroxyphenyl-gamma-valerolactone)

SMILES for HMDB0029187 (5-(3',5')-Dihydroxyphenyl-gamma-valerolactone)

INCHI for HMDB0029187 (5-(3',5')-Dihydroxyphenyl-gamma-valerolactone)

Structure for HMDB0029187 (5-(3',5')-Dihydroxyphenyl-gamma-valerolactone)

3D Structure for HMDB0029187 (5-(3',5')-Dihydroxyphenyl-gamma-valerolactone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra