Summary

IMPPAT Phytochemical identifier: IMPHY003463

Phytochemical name: Dehydroascorbic acid

Synonymous chemical names:
dehydroascorbate, dehydroascorbic acid, dehydroascorbic-acid, gamma lactone

External chemical identifiers:
CID:440667, ChEBI:27956, ZINC:ZINC000001532648, FDASRS:Y2Z3ZTP9UM, SureChEMBL:SCHEMBL66326, MolPort-001-792-396

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Chemical structure information

SMILES:
OC[C@@H]([C@H]1OC(=O)C(=O)C1=O)O

InChI:
InChI=1S/C6H6O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8H,1H2/t2-,5+/m0/s1

InChIKey:
SBJKKFFYIZUCET-JLAZNSOCSA-N

DeepSMILES:
OC[C@@H][C@H]OC=O)C=O)C5=O))))))O

Functional groups:
CO, O=C1COC(=O)C1=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1COC(=O)C1=O

Scaffold Graph/Node level:
OC1COC(O)C1O

Scaffold Graph level:
CC1CCC(C)C1C

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Lactones

ClassyFire Subclass: Gamma butyrolactones

NP Classifier Biosynthetic pathway: Polyketides

NP-Likeness score: 1.749

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Chemical structure download