Summary
SMILES: OC[C@@H]1O[C@H](Oc2cc(O)c3c(c2)oc(c(c3=O)O[C@@H]2O[C@H](CO)[C@H]([C@H]([C@H]2O)O)O)c2ccc(c(c2)O)O)[C@H]([C@H]([C@H]1O)O)OInChI: InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)40-9-4-12(32)16-13(5-9)41-24(8-1-2-10(30)11(31)3-8)25(19(16)35)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/t14-,15+,17-,18+,20-,21+,22-,23+,26-,27-/m0/s1InChIKey: BNSCASRSSGJHQH-DLYJTTMZSA-N
DeepSMILES: OC[C@@H]O[C@H]OcccO)ccc6)occc6=O))O[C@@H]O[C@H]CO))[C@H][C@H][C@H]6O))O))O)))))))cccccc6)O))O)))))))))))))[C@H][C@H][C@H]6O))O))O
Scaffold Graph/Node/Bond level: O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2cc(OC3CCCCO3)ccc12
Scaffold Graph/Node level: OC1C2CCC(OC3CCCCO3)CC2OC(C2CCCCC2)C1OC1CCCCO1
Scaffold Graph level: CC1C2CCC(CC3CCCCC3)CC2CC(C2CCCCC2)C1CC1CCCCC1
Functional groups: CO; c=O; cO; cO[C@@H](C)OC; cO[C@H](C)OC; coc
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Phenylpropanoids and polyketidesClassyFire Class: Flavonoids
ClassyFire Subclass: Flavonoid glycosides
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Flavonoids
NP Classifier Class: Flavonols
Synonymous chemical names:quercetin-3,7-diglucoside
Chemical structure download