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- ChemComp-J6O: 2-[3,4-bis(oxidanyl)phenyl]-3-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)... -

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Basic information

EntryDatabase: PDB chemical components / ID: J6O
NameName: 2-[3,4-bis(oxidanyl)phenyl]-3-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5,7-bis(oxidanyl)chromen-4-one
Synonyms: Hyperoside

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Chemical information

Composition
Formula: C21H20O12 / Number of atoms: 53 / Formula weight: 464.376 / Formal charge: 0
Others

7eli
PDB Unreleased entry

Type: non-polymer / PDB classification: HETAIN / Three letter code: J6O / Ideal coordinates details: Corina / Model coordinates PDB-ID: 7ELI
History
Create componentApr 16, 2021
Initial releaseMay 18, 2022
External linksUniChem / ChemSpider / Wikipedia search / Google search

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Details

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SMILES

CACTVS 3.385OC[CH]1O[CH](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)c(O)c4)[CH](O)[CH](O)[CH]1O
OpenEye OEToolkits 2.0.7c1cc(c(cc1C2=C(C(=O)c3c(cc(cc3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O

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SMILES CANONICAL

CACTVS 3.385OC[C@H]1O[C@@H](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)c(O)c4)[C@H](O)[C@@H](O)[C@H]1O
OpenEye OEToolkits 2.0.7c1cc(c(cc1C2=C(C(=O)c3c(cc(cc3O2)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O

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InChI

InChI 1.03InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1

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InChIKey

InChI 1.03OVSQVDMCBVZWGM-DTGCRPNFSA-N

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