Mrv0541 01071512102D          

 15 15  0  0  0  0            999 V2000
    3.6416   -7.8428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9686   -7.3629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0378   -6.5751    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2161   -6.5751    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8112   -5.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9940   -5.7536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8722   -6.3543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2844   -5.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5419   -4.9902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2298   -5.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4625   -5.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3058   -7.3504    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0202   -8.5879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0202   -7.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7347   -7.3504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
 12  1  1  0  0  0  0
  4  2  1  0  0  0  0
 12  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  6  0  0  0
  4  5  1  6  0  0  0
  5 10  2  0  0  0  0
  5  6  1  0  0  0  0
  8  7  2  0  0  0  0
 11  8  1  0  0  0  0
  8  9  1  0  0  0  0
 12 14  1  1  0  0  0
 14 13  2  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <ID>
CHEBI:31746

> <NAME>
kainic acid

> <STAR>
3

> <SYNONYM>
L-alpha-kainic acid; Kainsaeure; Kainic acid; Helminal; Digensaeure; Digenin; digenic acid; alpha-Kainic acid; alpha- Kainic acid; (2S-(2alpha,3beta,4beta))-2-carboxy-4-(1-methylethenyl)-3-pyrrolidineacetic acid

> <IUPAC_NAME>
(3S,4R)-3-(carboxymethyl)-4-(prop-1-en-2-yl)-L-proline

> <INN>
kainic acid; acidum kainicum; acido kainico; acide kainique

> <FORMULA>
C10H15NO4

> <MASS>
213.23040

> <MONOISOTOPIC_MASS>
213.10011

> <CHARGE>
0

> <SMILES>
CC(=C)[C@H]1CN[C@@H]([C@H]1CC(O)=O)C(O)=O

> <INCHI>
InChI=1S/C10H15NO4/c1-5(2)7-4-11-9(10(14)15)6(7)3-8(12)13/h6-7,9,11H,1,3-4H2,2H3,(H,12,13)(H,14,15)/t6-,7+,9-/m0/s1

> <INCHIKEY>
VLSMHEGGTFMBBZ-OOZYFLPDSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
86660

> <CAS_REGISTRY_NUMBER>
487-79-6

> <CHEMIDPLUS>
487-79-6

> <KEGG_COMPOUND_ACCESSION>
C12819

> <PDBECHEM_ACCESSION>
KAI

$$$$