Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000304

Phytochemical name: Ascorbic acid

Synonymous chemical names:
ascorbic acid, l-ascorbic acid, c vitamin, ascorbate, ascorbic-acid, vitamin c

External chemical identifiers:
CID:CID_54670067, ChEMBL:CHEMBL196, ChEBI:CHEBI:29073, ZINC:ZINC000100006770, FDASRS:PQ6CK8PD0R, SureChEMBL:SCHEMBL785, MolPort-001-792-501

---

Chemical structure information

SMILES:
OC[C@@H]([C@H]1OC(=O)C(=C1O)O)O

InChI:
InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5+/m0/s1

InChIKey:
CIWBSHSKHKDKBQ-JLAZNSOCSA-N

DeepSMILES:
OC[C@@H][C@H]OC=O)C=C5O))O)))))O

Functional groups:
CO, O=C1OCC(O)=C1O

Link to spectral information:
MSBNK-RIKEN-PR010207, MSBNK-RIKEN-PR010206, MSBNK-RIKEN-PR010208

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCO1

Scaffold Graph/Node level:
OC1CCCO1

Scaffold Graph level:
CC1CCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Dihydrofurans

ClassyFire Subclass: Furanones

NP Classifier Biosynthetic pathway: Polyketides

NP-Likeness score: 2.263

---

Chemical structure download