Summary

IMPPAT Phytochemical identifier: IMPHY009801

Phytochemical name: Pelargonidin 3-sophoroside-7-glucoside

Synonymous chemical names:
pelargonidin-3-sophoroside-7-glucoside, pelargonidine-3-sophorosido-7-glucoside

External chemical identifiers:
CID:44256633

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Chemical structure information

SMILES:
OCC1O[C@@H](Oc2cc3c(O)cc(cc3[o+]c2c2ccc(cc2)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/C33H40O20/c34-8-18-21(39)24(42)27(45)31(50-18)47-13-5-15(38)14-7-17(29(48-16(14)6-13)11-1-3-12(37)4-2-11)49-33-30(26(44)23(41)20(10-36)52-33)53-32-28(46)25(43)22(40)19(9-35)51-32/h1-7,18-28,30-36,39-46H,8-10H2,(H-,37,38)/p+1/t18?,19?,20?,21-,22-,23-,24+,25?,26?,27?,28-,30?,31-,32+,33-/m1/s1

InChIKey:
BJOPHLFZGFZTLP-UOVHCIAHSA-O

DeepSMILES:
OCCO[C@@H]OccccO)cccc6[o+]c%10cccccc6))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+]c3cc(OC4CCCCO4)ccc3cc2OC2OCCCC2OC2CCCCO2)cc1

Scaffold Graph/Node level:
C1CCC(C2OC3CC(OC4CCCCO4)CCC3CC2OC2OCCCC2OC2CCCCO2)CC1

Scaffold Graph level:
C1CCC(CC2CCC3CC(CC4CCCCC4CC4CCCCC4)C(C4CCCCC4)CC3C2)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: 1.497

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Chemical structure download