Marvin  11030612432D          

  8  7  0  0  1  0            999 V2000
    0.7145    0.9281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.3094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.3094    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -1.1344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.1031    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -0.7145    0.9281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  2  1  0  0  0  0
  4  5  1  1  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
M  END
> <ID>
CHEBI:16414

> <NAME>
L-valine

> <DEFINITION>
The L-enantiomer of valine.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:46376; CHEBI:46282; CHEBI:46484; CHEBI:46418; CHEBI:13186; CHEBI:21417; CHEBI:6321

> <SYNONYM>
VALINE; Val; V; L-Valine; L-Valin; L-alpha-Amino-beta-methylbutyric acid; L-(+)-alpha-Aminoisovaleric acid; 2-Amino-3-methylbutyric acid; (S)-valine; (2S)-2-amino-3-methylbutanoic acid

> <IUPAC_NAME>
L-valine

> <FORMULA>
C5H11NO2

> <MASS>
117.14638

> <MONOISOTOPIC_MASS>
117.07898

> <CHARGE>
0

> <SMILES>
CC(C)[C@H](N)C(O)=O

> <INCHI>
InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1

> <INCHIKEY>
KZSNJWFQEVHDMF-BYPYZUCNSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1721136

> <CAS_REGISTRY_NUMBER>
72-18-4

> <GMELIN_REGISTRY_NUMBER>
2827

> <REAXYS_REGISTRY_NUMBER>
1721136

> <CHEMIDPLUS>
72-18-4

> <DRUGBANK_ACCESSION>
DB00161

> <KEGG_COMPOUND_ACCESSION>
C00183

> <KEGG_DRUG_ACCESSION>
D00039

> <KNAPSACK_ACCESSION>
C00001398

> <METACYC_ACCESSION>
VAL

> <NIST_CHEMISTRY_WEBBOOK>
72-18-4

> <PDBECHEM_ACCESSION>
VAL

> <WIKIPEDIA_ACCESSION>
L-valine

> <PUBMED_CITATION>
14608070; 17670823; 21706252; 22138982; 22287678; 22585822

$$$$