Summary

IMPPAT Phytochemical identifier: IMPHY001037

Phytochemical name: Cyanidin 3-sophoroside-5-glucoside

Synonymous chemical names:
cyanidin 3-sophoroside-5-glucoside, cyanidin-3-sophoroside-5-glucoside

External chemical identifiers:
CID:44256732

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Chemical structure information

SMILES:
OCC1O[C@@H](Oc2cc3c(cc(cc3[o+]c2c2ccc(c(c2)O)O)O)O[C@@H]2OC(CO)[C@H]([C@@H](C2O)O)O)C(C([C@@H]1O)O)O[C@@H]1OC(CO)[C@H](C([C@H]1O)O)O

InChI:
InChI=1S/C33H40O21/c34-7-18-21(40)24(43)27(46)31(51-18)49-16-5-11(37)4-15-12(16)6-17(29(48-15)10-1-2-13(38)14(39)3-10)50-33-30(26(45)23(42)20(9-36)53-33)54-32-28(47)25(44)22(41)19(8-35)52-32/h1-6,18-28,30-36,40-47H,7-9H2,(H2-,37,38,39)/p+1/t18?,19?,20?,21-,22-,23-,24+,25?,26?,27?,28-,30?,31-,32+,33-/m1/s1

InChIKey:
LOXRHOFBKUTJEZ-UOVHCIAHSA-O

DeepSMILES:
OCCO[C@@H]Occcccccc6[o+]c%10cccccc6)O))O)))))))))O)))O[C@@H]OCCO))[C@H][C@@H]C6O))O))O)))))))))))CC[C@@H]6O))O))O[C@@H]OCCO))[C@H]C[C@H]6O))O))O

Functional groups:
CO, CO[C@@H](C)OC, cO, cO[C@@H](C)OC, c[o+]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(-c2[o+]c3cccc(OC4CCCCO4)c3cc2OC2OCCCC2OC2CCCCO2)cc1

Scaffold Graph/Node level:
C1CCC(C2OC3CCCC(OC4CCCCO4)C3CC2OC2OCCCC2OC2CCCCO2)CC1

Scaffold Graph level:
C1CCC(CC2CCCCC2CC2CC3C(CC4CCCCC4)CCCC3CC2C2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavonoid glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Anthocyanidins

NP-Likeness score: 1.597

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Chemical structure download