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Homocysteine - Compound Summary (CID 91552)

A thiol-containing amino acid formed by a demethylation of METHIONINE.


Drug and Chemical Information: (Total:1)         

  Chemical Classification
Amino Acids, Peptides, and Proteins
      Amino Acids
            Amino Acids, Sulfur
                  Homocysteine
Organic Chemicals
      Sulfur Compounds
            Amino Acids, Sulfur
                  Homocysteine


Safety and Toxicology

EINECS - European Inventory of Existing Commercial Chemical Substances

TOXLINE - Citations to the toxicological literature


Literature Choose by Subheadings:

Literature Keyword Mining Tool


Depositor-Supplied Synonyms: (Total: 25)
Display: Next 10 | All | Sort:
L-Homocysteine
homocysteine
Homocysteine (VAN)
nchembio.153-comp16
L-2-Amino-4-mercaptobutyric acid
2-Amino-4-mercaptobutyric acid
CHEBI:17588
CID91552
Butyric acid, 2-amino-4-mercapto-
EINECS 227-891-0


Properties Computed from Structure:
Molecular Weight135.18476 [g/mol]
Molecular FormulaC4H9NO2S
XLogP3-3.4
H-Bond Donor2
H-Bond Acceptor3
Rotatable Bond Count3
Exact Mass135.035399
MonoIsotopic Mass135.035399
Topological Polar Surface Area63.3
Heavy Atom Count8
Formal Charge0
Complexity86.1
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1


Descriptors Computed from Structure:
IUPAC Name: (2S)-2-amino-4-sulfanylbutanoic acid
Canonical SMILES: C(CS)C(C(=O)O)N
Isomeric SMILES: C(CS)[C@@H](C(=O)O)N
InChI: InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1
InChIKey: FFFHZYDWPBMWHY-VKHMYHEASA-N


Compound Information:
CID 91552   
Create Date: 2004-09-16

Related Compounds:
Same, Connectivity: 4 Links
Same, Isotopes: 3 Links

Similar Compounds: 83 Links
Similar Conformers: 1225 Links    View Conformers


Substance Information:
Substances:
    All: 42 Links
    Same structure: 22 Links
    Mixture: 20 Links

Category: [for same structure substances]
Biological Properties: 4 Links
   ChEBI ( 1 )
SID 8144088 - External ID: CHEBI:17588
   DiscoveryGate ( 1 )
SID 10224872 - External ID: 91552
   LeadScope ( 1 )
SID 49976926 - External ID: LS-75889
   NextBio ( 1 )
SID 50140759 - External ID: 91552

Chemical Reactions: 1 Link
   Biosynth ( 1 )
SID 49747693 - External ID: H-2800

Imaging Agents: 1 Link
   Biosynth ( 1 )
SID 49747693 - External ID: H-2800

Journal Publishers: 2 Links
   Nature Chemical Biology ( 1 )
SID 57244613 - External ID: nchembio.153-comp16
   Thomson Pharma ( 1 )
SID 14747714 - External ID: 00075310

Metabolic Pathways: 2 Links
   Biosynth ( 1 )
SID 49747693 - External ID: H-2800
   KEGG ( 1 )
SID 3455 - External ID: C00155

Protein 3D Structures: 11 Links
   MMDB ( 10 )   
   SMID ( 1 )
SID 7888100 - External ID: HCS

Substance Vendors: 2 Links
   Biosynth ( 1 )
SID 49747693 - External ID: H-2800
   ChemSpider ( 1 )
SID 44422487 - External ID: 82666

Toxicology: 2 Links
   ChemIDplus ( 1 )
SID 668316 - External ID: 006027130
   EPA DSSTox ( 1 )
SID 57288579 - External ID: 57638
     

2D

3D
Compound ID91552
Molecular Weight135.18476 [g/mol]
Molecular FormulaC4H9NO2S
XLogP3-3.4
H-Bond Donor2
H-Bond Acceptor3


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