Ketcher 02281712022D 1   1.00000     0.00000     0

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M  END
> <ID>
CHEBI:136292

> <NAME>
hypoglycin B

> <DEFINITION>
A diastereoisometic mixture containing (2S,4R)- and (2S,4S)-hypoglycin B. A metabolite of hypoglycin A found in unripe ackee fruit.

> <STAR>
3

> <SYNONYM>
L-gamma-glutamyl-L-hypoglycin

> <FORMULA>
C12H18N2O5

> <MASS>
270.282

> <MONOISOTOPIC_MASS>
270.12157

> <CHARGE>
0

> <SMILES>
C(=O)([C@@H](N)CCC(=O)N[C@@H](CC1(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-NPPUSCPJSA-N

> <CAS_REGISTRY_NUMBER>
502-37-4

> <REAXYS_REGISTRY_NUMBER>
3162184

> <CHEMIDPLUS>
502-37-4

> <AGRICOLA_CITATION>
IND44696471

> <PUBMED_CITATION>
19653254; 21410289; 26324727; 5020320

$$$$