Showing metabocard for BAY-o-6997 (MMDBc0007852)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-05-15 00:53:23 UTC
Update Date2022-08-31 06:27:49 UTC
Metabolite IDMMDBc0007852
Metabolite Identification
Common NameBAY-o-6997
DescriptionHistidinal, 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 produced by the reaction between histidinol and NAD+, with NADH as a byproduct. The reaction is catalyzed by histidinol dehydrogenase. Histidinal is a very strong basic compound (based on its pKa). Histidinal exists in all living species, ranging from bacteria to humans. Outside of the human body, Histidinal has been detected, but not quantified in, several different foods, such as common wheats, corns, fox grapes, strawberry guava, and corn salad. This could make histidinal a potential biomarker for the consumption of these foods. Histidinol dehydrogenase catalyzes this reaction. Histidinal is involved in the histidine biosynthesis I pathway. Histidinal reacts with NAD+ and H2O to produce L-histidine and NADH.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb4381e5b8>


  Mrv0541 02241203522D          

 10 10  0  0  0  0            999 V2000
   13.9475   -9.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2543   -8.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7068   -9.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0428   -9.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5340   -9.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7690   -9.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9475  -10.5931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0428   -8.7514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2543   -9.8321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2932   -9.1649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  6  2  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fdb4381e5b8>

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3D SDF for #<Metabolite:0x00007fdb4381e5b8>

  Mrv0541 02241203522D          

 10 10  0  0  0  0            999 V2000
   13.9475   -9.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2543   -8.4977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7068   -9.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0428   -9.5729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5340   -9.8762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7690   -9.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9475  -10.5931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0428   -8.7514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2543   -9.8321    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2932   -9.1649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  6  2  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0007852

> <DATABASE_NAME>
MIME

> <SMILES>
NC(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)

> <INCHI_KEY>
VYOIELONWKIZJS-UHFFFAOYSA-N

> <FORMULA>
C6H9N3O

> <MOLECULAR_WEIGHT>
139.1552

> <EXACT_MASS>
139.074561925

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
13.971914244339397

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
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>
16.38640967681109

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.092428567532039

> <JCHEM_PKA_STRONGEST_BASIC>
7.508651860990346

> <JCHEM_POLAR_SURFACE_AREA>
71.77000000000001

> <JCHEM_REFRACTIVITY>
36.5679

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.40e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fdb4381e5b8>
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PDB for #<Metabolite:0x00007fdb4381e5b8>
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  C   UNK     0      26.035 -17.108   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      28.475 -15.862   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      23.719 -18.436   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      29.947 -17.869   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      25.263 -18.436   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      27.569 -17.108   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      26.035 -19.774   0.000  0.00  0.00           N+0
HETATM    8  N   UNK     0      29.947 -16.336   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      28.475 -18.353   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0      22.947 -17.108   0.000  0.00  0.00           O+0
CONECT    1    5    6                                                       
CONECT    2    6    8                                                       
CONECT    3    5   10                                                       
CONECT    4    8    9                                                       
CONECT    5    1    3    7                                                  
CONECT    6    1    2    9                                                  
CONECT    7    5                                                            
CONECT    8    2    4                                                       
CONECT    9    4    6                                                       
CONECT   10    3                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

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3D PDB for #<Metabolite:0x00007fdb4381e5b8>
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SMILES for #<Metabolite:0x00007fdb4381e5b8>
NC(CC1=CNC=N1)C=O
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INCHI for #<Metabolite:0x00007fdb4381e5b8>
InChI=1S/C6H9N3O/c7-5(3-10)1-6-2-8-4-9-6/h2-5H,1,7H2,(H,8,9)
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Synonyms
ValueSource
L-HistidinalHMDB
L-HistidinaldehydeHMDB
HistidinaldehydeHMDB
Molecular FormulaC6H9N3O
Average Mass139.1552
Monoisotopic Mass139.074561925
IUPAC Name2-amino-3-(1H-imidazol-4-yl)propanal
Traditional Name2-amino-3-(1H-imidazol-4-yl)propanal
CAS Registry NumberNot Available
SMILES
NC(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)
InChI KeyVYOIELONWKIZJS-UHFFFAOYSA-N