Showing metabocard for BAY-o-6997 (MMDBc0007852)

Plant
Animal
Record Information
Version2.0
StatusDetected and Quantified
Creation Date2021-05-15 00:53:23 UTC
Update Date2025-10-07 16:05:23 UTC
Metabolite IDMMDBc0007852
Metabolite Identification
Common NameBAY-o-6997
DescriptionBAY-o-6997 is a metabolite belonging to the class of small organic compounds. There is limited literature available on this metabolite, indicating a need for further research to fully understand its properties and potential biological significance.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x0000564f9fabe4e8>


  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:0x0000564f9fabe4e8>

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3D SDF for #<Metabolite:0x0000564f9fabe4e8>

  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:0x0000564f9fabe4e8>
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PDB for #<Metabolite:0x0000564f9fabe4e8>
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:0x0000564f9fabe4e8>
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SMILES for #<Metabolite:0x0000564f9fabe4e8>
NC(CC1=CNC=N1)C=O
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INCHI for #<Metabolite:0x0000564f9fabe4e8>
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