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- ChemComp-ISD: ISOASCORBIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: ISD
NameName: isoascorbic acid
Synonyms: (5R)-5-[(1R)-1,2-DIHYDROXYETHYL]-3,4-DIHYDROXYFURAN-2(5H)-ONE

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Chemical information

Composition
Formula: C6H8O6 / Number of atoms: 20 / Formula weight: 176.124 / Formal charge: 0
OthersType: D-saccharide / PDB classification: ATOMS / Three letter code: ISD / Ideal coordinates details: Corina V3.40
History
Create componentApr 24, 2007
Modify descriptorJun 4, 2011
Other modificationJul 3, 2020
Modify nameJul 17, 2020
Modify synonymsJul 17, 2020
Modify internal typeJul 17, 2020
Modify linking typeJul 17, 2020
Modify atom idJul 17, 2020
Modify component atom idJul 17, 2020
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / CompTox / NMRShiftDB / Nikkaji / PubChem / PubChem_TPharma / SureChEMBL / ZINC / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

ACDLabs 10.04O=C1OC(C(O)=C1O)C(O)CO
CACTVS 3.341OC[CH](O)[CH]1OC(=O)C(=C1O)O
OpenEye OEToolkits 1.5.0C(C(C1C(=C(C(=O)O1)O)O)O)O

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SMILES CANONICAL

CACTVS 3.341OC[C@@H](O)[C@H]1OC(=O)C(=C1O)O
OpenEye OEToolkits 1.5.0C([C@H]([C@@H]1C(=C(C(=O)O1)O)O)O)O

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InChI

InChI 1.03InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-10H,1H2/t2-,5-/m1/s1

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InChIKey

InChI 1.03CIWBSHSKHKDKBQ-DUZGATOHSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyfuran-2(5H)-one (non-preferred name)
OpenEye OEToolkits 1.5.0(5R)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxy-5H-furan-2-one

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PDB entries

Showing all 2 items

PDB-2poq:
Dimeric Dihydrodiol Dehydrogenase complexed with inhibitor, Isoascorbic acid

PDB-5jcm:
Structure and catalytic mechanism of monodehydroascorbate reductase, MDHAR, from Oryza sativa L. japonica

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