Summary

IMPPAT Phytochemical identifier: IMPHY006023

Phytochemical name: Hypoglycine B

Synonymous chemical names:
hypoglycin b

External chemical identifiers:
CID:76966805, ChEBI:136293, FDASRS:T83F0X4NGN

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Chemical structure information

SMILES:
O=C(N[C@H](C(=O)O)C[C@H]1CC1=C)CC[C@@H](C(=O)O)N

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+/m1/s1

InChIKey:
UYDZYCPIQSRXKU-VGMNWLOBSA-N

DeepSMILES:
O=CN[C@H]C=O)O))C[C@H]CC3=C)))))))CC[C@@H]C=O)O))N

Functional groups:
C=C1CC1, CC(=O)NC, CC(=O)O, CN

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CC1

Scaffold Graph/Node level:
CC1CC1

Scaffold Graph level:
CC1CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Amino acids, peptides, and analogues

NP Classifier Biosynthetic pathway: Amino acids and Peptides

NP Classifier Superclass: Small peptides

NP Classifier Class: Dipeptides

NP-Likeness score: 1.364

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Chemical structure download