Showing metabocard for Homocysteine (MMDBc0031988)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 01:57:40 UTC
Update Date2022-12-15 22:51:50 UTC
Metabolite IDMMDBc0031988
Metabolite Identification
Common NameHomocysteine
DescriptionNULL
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f9230bbade0>


  Mrv1652305201900462D          

  8  7  0  0  0  0            999 V2000
   23.7337  -12.6807    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.8772  -10.6181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1627   -9.3806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7337  -10.2056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4482  -10.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4482  -11.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7337  -11.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1627  -10.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f9230bbade0>

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3D SDF for #<Metabolite:0x00007f9230bbade0>

  Mrv1652305201900462D          

  8  7  0  0  0  0            999 V2000
   23.7337  -12.6807    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   25.8772  -10.6181    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.1627   -9.3806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.7337  -10.2056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.4482  -10.6181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4482  -11.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7337  -11.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1627  -10.2056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0031988

> <DATABASE_NAME>
MIME

> <SMILES>
NC(CCS)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)

> <INCHI_KEY>
FFFHZYDWPBMWHY-UHFFFAOYSA-N

> <FORMULA>
C4H9NO2S

> <MOLECULAR_WEIGHT>
135.185

> <EXACT_MASS>
135.035399227

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
13.436789867145489

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-4-sulfanylbutanoic acid

> <ALOGPS_LOGP>
-2.29

> <JCHEM_LOGP>
-2.5764673824810185

> <ALOGPS_LOGS>
-0.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.279400411474743

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.458553724459435

> <JCHEM_PKA_STRONGEST_BASIC>
9.413365429707895

> <JCHEM_POLAR_SURFACE_AREA>
63.31999999999999

> <JCHEM_REFRACTIVITY>
32.935

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
homocysteine

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007f9230bbade0>
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PDB for #<Metabolite:0x00007f9230bbade0>
HEADER    PROTEIN                                 20-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAY-19         0                                  
HETATM    1  S   UNK     0      44.303 -23.671   0.000  0.00  0.00           S+0
HETATM    2  O   UNK     0      48.304 -19.820   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      46.970 -17.510   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      44.303 -19.050   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      45.637 -19.820   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      45.637 -21.360   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      44.303 -22.130   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      46.970 -19.050   0.000  0.00  0.00           C+0
CONECT    1    7                                                            
CONECT    2    8                                                            
CONECT    3    8                                                            
CONECT    4    5                                                            
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    1    6                                                       
CONECT    8    2    3    5                                                  
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END

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3D PDB for #<Metabolite:0x00007f9230bbade0>
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SMILES for #<Metabolite:0x00007f9230bbade0>
NC(CCS)C(O)=O
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INCHI for #<Metabolite:0x00007f9230bbade0>
InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)
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Synonyms
ValueSource
2-Amino-4-mercaptobutyric acidChEBI
HcyChEBI
2-Amino-4-mercaptobutyrateGenerator
(+-)-HomocysteineHMDB
(S)-2-amino-4-mercapto-ButanoateHMDB
(S)-2-amino-4-mercapto-Butanoic acidHMDB
2-amino-4-mercapto-ButanoateHMDB
2-amino-4-mercapto-Butanoic acidHMDB
2-amino-4-mercapto-Butyric acidHMDB
2-amino-4-mercapto-DL-ButyrateHMDB
2-amino-4-mercapto-DL-Butyric acidHMDB
2-amino-4-SulfanylbutanoateHMDB
2-amino-4-Sulfanylbutanoic acidHMDB
D,L-HomocysteineHMDB
DL-2-amino-4-mercapto-Butyric acidHMDB
DL-2-amino-4-Mercaptobutyric acidHMDB
DL-HomocysteineHMDB
DL-Homocysteine (free base)HMDB
homo-CYSHMDB
L-2-amino-4-mercapto-Butyric acidHMDB
L-HomocysteineHMDB
Usaf b-12HMDB
Homocysteine, L isomerMeSH, HMDB
Homocysteine, L-isomerMeSH, HMDB
2 amino 4 Mercaptobutyric acidMeSH, HMDB
L-Isomer homocysteineMeSH, HMDB
Molecular FormulaC4H9NO2S
Average Mass135.185
Monoisotopic Mass135.035399227
IUPAC Name2-amino-4-sulfanylbutanoic acid
Traditional Namehomocysteine
CAS Registry NumberNot Available
SMILES
NC(CCS)C(O)=O
InChI Identifier
InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)
InChI KeyFFFHZYDWPBMWHY-UHFFFAOYSA-N