Mrv0541 02241513562D          

 14 15  0  0  0  0            999 V2000
    2.4776   -4.8431    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7631   -5.2556    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7631   -6.0807    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4776   -6.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1921   -6.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1921   -5.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0487   -5.6682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4776   -4.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4776   -7.3182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1921   -3.6057    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9065   -4.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6209   -3.6057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9065   -4.8431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1921   -2.7807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  6  0  0  0
  2  7  1  6  0  0  0
  1  8  1  6  0  0  0
  4  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 10 14  1  6  0  0  0
M  END
> <ID>
CHEBI:85005

> <NAME>
anticapsin

> <DEFINITION>
An alanine derivative that is L-alanine bearing a 5-oxo-7-oxabicyclo[4.1.0]hept-2-yl substituent at position 3.

> <STAR>
3

> <SYNONYM>
NSC 177854

> <IUPAC_NAME>
3-[(1R,2S,6R)-5-oxo-7-oxabicyclo[4.1.0]hept-2-yl]-L-alanine

> <FORMULA>
C9H13NO4

> <MASS>
199.20380

> <MONOISOTOPIC_MASS>
199.08446

> <CHARGE>
0

> <SMILES>
N[C@@H](C[C@@H]1CCC(=O)[C@@H]2O[C@H]12)C(O)=O

> <INCHI>
InChI=1S/C9H13NO4/c10-5(9(12)13)3-4-1-2-6(11)8-7(4)14-8/h4-5,7-8H,1-3,10H2,(H,12,13)/t4-,5-,7+,8-/m0/s1

> <INCHIKEY>
KHVZXXWDPSCGEK-MGVQOFIGSA-N

> <CAS_REGISTRY_NUMBER>
28978-07-6

> <REAXYS_REGISTRY_NUMBER>
6370535

> <CHEMIDPLUS>
28978-07-6

> <KNAPSACK_ACCESSION>
C00018799

> <PUBMED_CITATION>
16349914; 3450099; 3527630; 3884731; 5481496; 6389459; 6426523; 6430854

$$$$