Summary
SMILES: OC[C@H]1O[C@@H](Oc2cc(O)cc3c2cc(O[C@@H]2O[C@H](CO[C@H]4O[C@@H](C)[C@@H]([C@H]([C@H]4O)O)OC(=O)/C=C/c4ccc(cc4)O)[C@H]([C@@H]([C@H]2O)O)O)c([o+]3)c2cc(O)c(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O.[Cl-]InChI: InChI=1S/C42H46O23.ClH/c1-15-38(65-28(48)7-4-16-2-5-18(44)6-3-16)34(54)37(57)40(59-15)58-14-27-31(51)33(53)36(56)42(64-27)62-25-12-20-23(60-39(25)17-8-21(46)29(49)22(47)9-17)10-19(45)11-24(20)61-41-35(55)32(52)30(50)26(13-43)63-41;/h2-12,15,26-27,30-38,40-43,50-57H,13-14H2,1H3,(H4-,44,45,46,47,48,49);1H/t15-,26+,27+,30+,31+,32-,33-,34-,35+,36+,37+,38-,40-,41+,42+;/m0./s1InChIKey: OUUYNFWYLXMNQZ-HNPHZNNWSA-N
DeepSMILES: OC[C@H]O[C@@H]OcccO)ccc6ccO[C@@H]O[C@H]CO[C@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))OC=O)/C=C/cccccc6))O)))))))))))))))[C@H][C@@H][C@H]6O))O))O))))))c[o+]6)cccO)ccc6)O))O)))))))))))))))[C@@H][C@H][C@@H]6O))O))O.[Cl-]
Scaffold Graph/Node/Bond level: O=C(C=Cc1ccccc1)OC1CCC(OCC2CCCC(Oc3cc4c(OC5CCCCO5)cccc4[o+]c3-c3ccccc3)O2)OC1
Scaffold Graph/Node level: OC(CCC1CCCCC1)OC1CCC(OCC2CCCC(OC3CC4C(OC5CCCCO5)CCCC4OC3C3CCCCC3)O2)OC1
Scaffold Graph level: CC(CCC1CCCCC1)CC1CCC(CCC2CCCC(CC3CC4C(CC5CCCCC5)CCCC4CC3C3CCCCC3)C2)CC1
Functional groups: CO; CO[C@H](C)OC; [Cl-]; c/C=C/C(=O)OC; cO; cO[C@@H](C)OC; c[o+]c
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: Anthocyanidins
Synonymous chemical names:delphinidin-3-bioside (nasunin), nasunin
External chemical identifiers:CID:5320022
Chemical structure download
