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Showing metabocard for Histidinal (HMDB0012234)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2009-04-06 16:21:28 UTC
Update Date2023-02-21 17:17:45 UTC
HMDB IDHMDB0012234
Secondary Accession Numbers
  • HMDB12234
Metabolite Identification
Common NameHistidinal
DescriptionHistidinal (CAS: 23784-33-0), also known as histidinaldehyde, belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group. Histidinal is a very strong basic compound (based on its pKa). Histidinal is involved in the histidine biosynthesis pathway. Histidinal is produced by the reaction between histidinol and NAD+, with NADH as a byproduct. The reaction is catalyzed by histidinol dehydrogenase. Histidinal reacts with NAD+ and H2O to produce L-histidine and NADH. Histidinol dehydrogenase catalyzes this reaction.
Structure
Data?1676999865
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0012234 (Histidinal)

  Mrv1652309042000352D          

 10 10  0  0  0  0            999 V2000
 9999.3048 9999.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0191 9999.4724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.7350 9999.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4507 9999.4724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.0191 9998.6468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9176 9999.9660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2503 9999.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5052 9998.6965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.3301 9998.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5849 9999.4809    0.0000 C   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  5  1  1  0  0  0
  3  4  2  0  0  0  0
  9 10  2  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0012234 (Histidinal)

HMDB0012234
     RDKit          3D
Histidinal
 19 19  0  0  0  0  0  0  0  0999 V2000
    1.5207    0.9846    0.9968 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7035   -0.1325    0.1072 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5222    0.3070   -1.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    1.4947   -1.5406 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6693   -1.2209    0.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6876   -0.6310    0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4503    0.0129    1.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5860    0.3749    0.5877 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5410   -0.0255   -0.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3814   -0.6422   -0.9117 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0661    0.9015    1.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8146    1.8791    0.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7220   -0.5415    0.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6178   -0.3794   -2.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8158   -2.0844   -0.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7973   -1.4907    1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1961    0.2036    2.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3597    0.8825    1.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3027    0.1072   -1.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  6  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  6
  3 14  1  0
  5 15  1  0
  5 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
M  END
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3D SDF for HMDB0012234 (Histidinal)

  Mrv1652309042000352D          

 10 10  0  0  0  0            999 V2000
 9999.3048 9999.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.0191 9999.4724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.7350 9999.8851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4507 9999.4724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.0191 9998.6468    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.9176 9999.9660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9997.2503 9999.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5052 9998.6965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
 9998.3301 9998.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5849 9999.4809    0.0000 C   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  5  1  1  0  0  0
  3  4  2  0  0  0  0
  9 10  2  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0012234

> <DATABASE_NAME>
hmdb

> <SMILES>
N[C@@H](CC1=CNC=N1)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H9N3O/c7-5(3-10)1-6-2-8-4-9-6/h2-5H,1,7H2,(H,8,9)/t5-/m0/s1

> <INCHI_KEY>
VYOIELONWKIZJS-YFKPBYRVSA-N

> <FORMULA>
C6H9N3O

> <MOLECULAR_WEIGHT>
139.158

> <EXACT_MASS>
139.074561922

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
13.971886346828853

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-(1H-imidazol-4-yl)propanal

> <ALOGPS_LOGP>
-0.95

> <JCHEM_LOGP>
-1.1696478006666664

> <ALOGPS_LOGS>
-0.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
18.615918678100275

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.092913831095217

> <JCHEM_PKA_STRONGEST_BASIC>
7.508623880864101

> <JCHEM_POLAR_SURFACE_AREA>
71.77000000000001

> <JCHEM_REFRACTIVITY>
36.567899999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.40e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-amino-3-(1H-imidazol-4-yl)propanal

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0012234 (Histidinal)

HMDB0012234
     RDKit          3D
Histidinal
 19 19  0  0  0  0  0  0  0  0999 V2000
    1.5207    0.9846    0.9968 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7035   -0.1325    0.1072 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5222    0.3070   -1.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    1.4947   -1.5406 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6693   -1.2209    0.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6876   -0.6310    0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4503    0.0129    1.1886 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5860    0.3749    0.5877 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5410   -0.0255   -0.6911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3814   -0.6422   -0.9117 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0661    0.9015    1.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8146    1.8791    0.5251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7220   -0.5415    0.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6178   -0.3794   -2.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8158   -2.0844   -0.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7973   -1.4907    1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1961    0.2036    2.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3597    0.8825    1.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3027    0.1072   -1.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10  6  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  6
  3 14  1  0
  5 15  1  0
  5 16  1  0
  7 17  1  0
  8 18  1  0
  9 19  1  0
M  END
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PDB for HMDB0012234 (Histidinal)

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0    8665.3698666.452   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8666.7028665.682   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8668.0398666.452   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0    8669.3758665.682   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0    8666.7028664.141   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0    8662.7808666.603   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0    8661.5348665.698   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0    8662.0108664.233   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0    8663.5508664.233   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8664.0258665.698   0.000  0.00  0.00           C+0
CONECT    1    2   10                                                       
CONECT    2    1    3    5                                                  
CONECT    3    2    4                                                       
CONECT    4    3                                                            
CONECT    5    2                                                            
CONECT    6    7   10                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9   10    8                                                       
CONECT   10    9    6    1                                                  
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0012234 (Histidinal)

COMPND    HMDB0012234
HETATM    1  N1  UNL     1       1.521   0.985   0.997  1.00  0.00           N  
HETATM    2  C1  UNL     1       1.704  -0.132   0.107  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.522   0.307  -1.314  1.00  0.00           C  
HETATM    4  O1  UNL     1       1.255   1.495  -1.541  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.669  -1.221   0.426  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.688  -0.631   0.239  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.450   0.013   1.189  1.00  0.00           C  
HETATM    8  N2  UNL     1      -2.586   0.375   0.588  1.00  0.00           N  
HETATM    9  C6  UNL     1      -2.541  -0.025  -0.691  1.00  0.00           C  
HETATM   10  N3  UNL     1      -1.381  -0.642  -0.912  1.00  0.00           N  
HETATM   11  H1  UNL     1       2.066   0.902   1.885  1.00  0.00           H  
HETATM   12  H2  UNL     1       1.815   1.879   0.525  1.00  0.00           H  
HETATM   13  H3  UNL     1       2.722  -0.542   0.258  1.00  0.00           H  
HETATM   14  H4  UNL     1       1.618  -0.379  -2.131  1.00  0.00           H  
HETATM   15  H5  UNL     1       0.816  -2.084  -0.225  1.00  0.00           H  
HETATM   16  H6  UNL     1       0.797  -1.491   1.493  1.00  0.00           H  
HETATM   17  H7  UNL     1      -1.196   0.204   2.240  1.00  0.00           H  
HETATM   18  H8  UNL     1      -3.360   0.883   1.060  1.00  0.00           H  
HETATM   19  H9  UNL     1      -3.303   0.107  -1.466  1.00  0.00           H  
CONECT    1    2   11   12
CONECT    2    3    5   13
CONECT    3    4    4   14
CONECT    5    6   15   16
CONECT    6    7    7   10
CONECT    7    8   17
CONECT    8    9   18
CONECT    9   10   10   19
END
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SMILES for HMDB0012234 (Histidinal)

N[C@@H](CC1=CNC=N1)C=O
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INCHI for HMDB0012234 (Histidinal)

InChI=1S/C6H9N3O/c7-5(3-10)1-6-2-8-4-9-6/h2-5H,1,7H2,(H,8,9)/t5-/m0/s1
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
HistidinaldehydeChEBI
L-HistidinaldehydeChEBI
(AlphaS)-alpha-amino-1H-imidazole-5-propanalHMDB
(ΑS)-α-amino-1H-imidazole-5-propanalHMDB
L-HistidinalHMDB
alpha-Amino-1H-imidazole-5-propanalHMDB
Α-amino-1H-imidazole-5-propanalHMDB
HistidinalChEBI
Chemical FormulaC6H9N3O
Average Molecular Weight139.158
Monoisotopic Molecular Weight139.074561922
IUPAC Name(2S)-2-amino-3-(1H-imidazol-4-yl)propanal
Traditional Name(2S)-2-amino-3-(1H-imidazol-4-yl)propanal
CAS Registry Number23784-15-8
SMILES
N[C@@H](CC1=CNC=N1)C=O
InChI Identifier
InChI=1S/C6H9N3O/c7-5(3-10)1-6-2-8-4-9-6/h2-5H,1,7H2,(H,8,9)/t5-/m0/s1
InChI KeyVYOIELONWKIZJS-YFKPBYRVSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentAralkylamines
Alternative Parents
Substituents
  • Aralkylamine
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Organoheterocyclic compound
  • Azacycle
  • Organic oxide
  • Aldehyde
  • Primary amine
  • Organooxygen compound
  • Primary aliphatic amine
  • Organopnictogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Route of exposureSource
Process
Naturally occurring process
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB028877
KNApSAcK IDC00007495
Chemspider ID134549
KEGG Compound IDC01929
BioCyc IDHISTIDINAL
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound152657
PDB IDNot Available
ChEBI ID27676
Food Biomarker OntologyNot Available
VMH IDHISTL_L
MarkerDB IDNot Available
Good Scents IDrw1910131
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available