QCT

2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-deoxy-alpha-L-mannopyranoside

Created: 2012-08-31
Last modified:  2020-06-05

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Chemical Details

Formal Charge0
Atom Count52
Chiral Atom Count5
Bond Count55
Aromatic Bond Count12
2D diagram of QCT
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Chemical Component Summary

Name2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-deoxy-alpha-L-mannopyranoside
Synonymsquercitrin
Systematic Name (OpenEye OEToolkits)2-[3,4-bis(oxidanyl)phenyl]-3-[(2S,3R,4R,5R,6S)-6-methyl-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5,7-bis(oxidanyl)chromen-4-one
FormulaC21 H20 O11
Molecular Weight448.377
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01O=C2C(OC1OC(C(O)C(O)C1O)C)=C(Oc3cc(O)cc(O)c23)c4ccc(O)c(O)c4
SMILESCACTVS3.370C[CH]1O[CH](OC2=C(Oc3cc(O)cc(O)c3C2=O)c4ccc(O)c(O)c4)[CH](O)[CH](O)[CH]1O
SMILESOpenEye OEToolkits1.7.6CC1C(C(C(C(O1)OC2=C(Oc3cc(cc(c3C2=O)O)O)c4ccc(c(c4)O)O)O)O)O
Canonical SMILESCACTVS3.370 C[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
Canonical SMILESOpenEye OEToolkits1.7.6 C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(Oc3cc(cc(c3C2=O)O)O)c4ccc(c(c4)O)O)O)O)O
InChIInChI1.03 InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1
InChIKeyInChI1.03 OXGUCUVFOIWWQJ-HQBVPOQASA-N

Related Resource References

Resource NameReference
Pharos CHEMBL82242
PubChem 5280459
ChEMBL CHEMBL82242
ChEBI CHEBI:17558
CCDC/CSD SOWKUL