Ketcher 02281712142D 1   1.00000     0.00000     0

 20 20  0     1  0            999 V2000
   21.2555  -27.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2555  -28.4948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1201  -26.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3908  -26.9971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9847  -27.4964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.1201  -25.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9847  -25.4994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9847  -24.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8495  -24.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.1201  -24.0017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3790  -22.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3812  -22.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2474  -22.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8862  -23.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5169  -22.4820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1159  -22.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9844  -22.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8529  -23.0039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9886  -21.5007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3790  -21.9902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0     0  0
  3  1  1  0     0  0
  4  1  1  0     0  0
  3  5  1  6     0  0
  6  3  1  0     0  0
  7  6  1  0     0  0
  8  7  1  0     0  0
  8  9  2  0     0  0
  8 10  1  0     0  0
 11 12  1  0     0  0
 11 13  1  0     0  0
 11 14  1  0     0  0
 12 15  2  0     0  0
 13 16  1  0     0  0
 16 17  1  0     0  0
 16 10  1  1     0  0
 17 18  1  0     0  0
 17 19  2  0     0  0
 12 14  1  0     0  0
 11 20  1  1     0  0
M  END
> <ID>
CHEBI:6332

> <NAME>
(2S,4S)-hypoglycin B

> <DEFINITION>
An L-glutamyl amino acid that is (2S,4S)-hypoglycin A in which the amino group has been acylated by the γ-carboxy group of L-glutamic acid.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:136295

> <SYNONYM>
L-gamma-glutamyl-(2S,4S)-hypoglycin A

> <IUPAC_NAME>
L-gamma-glutamyl-3-[(1S)-2-methylenecyclopropyl]-L-alanine

> <FORMULA>
C12H18N2O5

> <MASS>
270.282

> <MONOISOTOPIC_MASS>
270.12157

> <CHARGE>
0

> <SMILES>
C(=O)([C@@H](N)CCC(=O)N[C@@H](C[C@]1(C(=C)C1)[H])C(O)=O)O

> <INCHI>
InChI=1S/C12H18N2O5/c1-6-4-7(6)5-9(12(18)19)14-10(15)3-2-8(13)11(16)17/h7-9H,1-5,13H2,(H,14,15)(H,16,17)(H,18,19)/t7-,8-,9-/m0/s1

> <INCHIKEY>
UYDZYCPIQSRXKU-CIUDSAMLSA-N

> <REAXYS_REGISTRY_NUMBER>
20294329

> <METACYC_ACCESSION>
CPD-9700

> <PUBMED_CITATION>
19653254

$$$$