Summary

IMPPAT Phytochemical identifier: IMPHY001029

Phytochemical name: Delphinidin 3-(6-rhamnosylglucosuide)

Synonymous chemical names:
delphinidin 3-rutinoside

External chemical identifiers:
CID:44256887

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Chemical structure information

SMILES:
Oc1cc(O)c2c(c1)[o+]c(c(c2)O[C@@H]1OC(CO[C@@H]2OC(C)[C@@H]([C@@H](C2O)O)O)[C@H](C(C1O)O)O)c1cc(O)c(c(c1)O)O

InChI:
InChI=1S/C27H30O16/c1-8-18(32)21(35)23(37)26(40-8)39-7-17-20(34)22(36)24(38)27(43-17)42-16-6-11-12(29)4-10(28)5-15(11)41-25(16)9-2-13(30)19(33)14(31)3-9/h2-6,8,17-18,20-24,26-27,32,34-38H,7H2,1H3,(H4-,28,29,30,31,33)/p+1/t8?,17?,18-,20+,21-,22?,23?,24?,26+,27+/m0/s1

InChIKey:
PLKUTZNSKRWCCA-MCNIPVOGSA-O

DeepSMILES:
OcccO)ccc6)[o+]ccc6)O[C@@H]OCCO[C@@H]OCC)[C@@H][C@@H]C6O))O))O)))))))[C@H]CC6O))O))O)))))))cccO)ccc6)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+]c3ccccc3cc2OC2CCCC(COC3CCCCO3)O2)cc1

Scaffold Graph/Node level:
C1CCC(C2OC3CCCCC3CC2OC2CCCC(COC3CCCCO3)O2)CC1

Scaffold Graph level:
C1CCC(CCC2CCCC(CC3CC4CCCCC4CC3C3CCCCC3)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: 1.956

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Chemical structure download