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- ChemComp-ASC: ASCORBIC ACID -

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ID or keywords:

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Basic information

EntryDatabase: PDB chemical components / ID: ASC
NameName: ascorbic acid / Synonyms: Vitamin C
Commentmedication*YM

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Chemical information

Composition
Formula: C6H8O6 / Number of atoms: 20 / Formula weight: 176.124 / Formal charge: 0
Others

1xid

Type: L-saccharide / PDB classification: ATOMS / Three letter code: ASC / Model coordinates PDB-ID: 1XID
History
Create componentJul 8, 1999
Modify descriptorJun 4, 2011
Other modificationJul 3, 2020
Modify synonymsJul 17, 2020
Modify internal typeJul 17, 2020
Modify linking typeJul 17, 2020
External linksUniChem / ChemSpider / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / DailyMed / DrugBank / GtoPharmacology / HMDB / KEGG_Ligand / Metabolights / 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+/m0/s1

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InChIKey

InChI 1.03CIWBSHSKHKDKBQ-JLAZNSOCSA-N

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SYSTEMATIC NAME

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

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