Summary

IMPPAT Phytochemical identifier: IMPHY005325

Phytochemical name: Desmodilactone

Synonymous chemical names:
desmodilactone

External chemical identifiers:
CID:191545

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Chemical structure information

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

InChI:
InChI=1S/C8H13NO3/c1-4-5(2)12-8(11)7(4)9-6(3)10/h4-5,7H,1-3H3,(H,9,10)/t4-,5+,7+/m0/s1

InChIKey:
ZPMSJPDTFABBSV-HBPOCXIASA-N

DeepSMILES:
CC=O)N[C@H]C=O)O[C@@H][C@@H]5C))C

Functional groups:
CC(=O)NC, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCCO1

Scaffold Graph/Node level:
OC1CCCO1

Scaffold Graph level:
CC1CCCC1

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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-Likeness score: 1.055

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Chemical structure download