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- ChemComp-SKM: (3R,4S,5R)-3,4,5-TRIHYDROXYCYCLOHEX-1-ENE-1-CARBOXYLIC ACID -

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Basic information

EntryDatabase: PDB chemical components / ID: SKM
NameName: (3R,4S,5R)-3,4,5-trihydroxycyclohex-1-ene-1-carboxylic acid
Synonyms: SHIKIMATE

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Chemical information

Composition
Formula: C7H10O5 / Number of atoms: 22 / Formula weight: 174.151 / Formal charge: 0
Others

1u8a

Type: NON-POLYMER / PDB classification: HETAIN / Three letter code: SKM / Model coordinates PDB-ID: 1U8A
History
Create componentAug 16, 2004
Modify descriptorJun 4, 2011
Modify synonymsMar 1, 2021
External linksUniChem / ChemSpider / BindingDB / Brenda / ChEBI / ChEMBL / ChemicalBook / CompTox / 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=C(O)C1=CC(O)C(O)C(O)C1
CACTVS 3.341O[CH]1CC(=C[CH](O)[CH]1O)C(O)=O
OpenEye OEToolkits 1.5.0C1C(C(C(C=C1C(=O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.341O[C@@H]1CC(=C[C@@H](O)[C@H]1O)C(O)=O
OpenEye OEToolkits 1.5.0C1[C@H]([C@@H]([C@@H](C=C1C(=O)O)O)O)O

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InChI

InChI 1.03InChI=1S/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1,4-6,8-10H,2H2,(H,11,12)/t4-,5-,6-/m1/s1

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InChIKey

InChI 1.03JXOHGGNKMLTUBP-HSUXUTPPSA-N

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SYSTEMATIC NAME

ACDLabs 10.04(3R,4S,5R)-3,4,5-trihydroxycyclohex-1-ene-1-carboxylic acid
OpenEye OEToolkits 1.5.0(3R,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylic acid

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