Summary

IMPPAT Phytochemical identifier: IMPHY003171

Phytochemical name: Delphinidin 3,5,3'-triglucoside

Synonymous chemical names:
delphinidin-triglycoside

External chemical identifiers:
CID:23724707, ChEBI:55456

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2cc3c(cc(cc3[o+]c2c2cc(O)c(c(c2)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C33H40O22/c34-6-17-21(40)24(43)27(46)31(53-17)50-14-4-10(37)3-13-11(14)5-16(52-33-29(48)26(45)23(42)19(8-36)55-33)30(49-13)9-1-12(38)20(39)15(2-9)51-32-28(47)25(44)22(41)18(7-35)54-32/h1-5,17-19,21-29,31-36,40-48H,6-8H2,(H2-,37,38,39)/p+1/t17-,18-,19-,21-,22-,23-,24+,25+,26+,27-,28-,29-,31-,32-,33-/m1/s1

InChIKey:
YDAVXGXZAIUFTB-KCRRSQHJSA-O

DeepSMILES:
OC[C@H]O[C@@H]Occcccccc6[o+]c%10cccO)ccc6)O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O)))))))))O)))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc(OC2CCCCO2)cc(-c2[o+]c3cccc(OC4CCCCO4)c3cc2OC2CCCCO2)c1

Scaffold Graph/Node level:
C1CCC(OC2CCCC(C3OC4CCCC(OC5CCCCO5)C4CC3OC3CCCCO3)C2)OC1

Scaffold Graph level:
C1CCC(CC2CCCC(C3CC4CCCC(CC5CCCCC5)C4CC3CC3CCCCC3)C2)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: 1.368

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Chemical structure download