Summary

IMPPAT Phytochemical identifier: IMPHY010038

Phytochemical name: Pelargonidin 3-rhamnoside

Synonymous chemical names:
3-rhamnosides of pelargonidin

External chemical identifiers:
CID:44256696

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Chemical structure information

SMILES:
Oc1ccc(cc1)c1[o+]c2cc(O)cc(c2cc1O[C@@H]1OC(C)[C@@H](C([C@@H]1O)O)O)O

InChI:
InChI=1S/C21H20O9/c1-9-17(25)18(26)19(27)21(28-9)30-16-8-13-14(24)6-12(23)7-15(13)29-20(16)10-2-4-11(22)5-3-10/h2-9,17-19,21,25-27H,1H3,(H2-,22,23,24)/p+1/t9?,17-,18?,19-,21-/m0/s1

InChIKey:
RFOBAKWGJRIIMU-NXNGTVNRSA-O

DeepSMILES:
Occcccc6))c[o+]cccO)ccc6cc%10O[C@@H]OCC)[C@@H]C[C@@H]6O))O))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:
c1ccc(-c2[o+]c3ccccc3cc2OC2CCCCO2)cc1

Scaffold Graph/Node level:
C1CCC(C2OC3CCCCC3CC2OC2CCCCO2)CC1

Scaffold Graph level:
C1CCC(CC2CC3CCCCC3CC2C2CCCCC2)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: 2.004

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Chemical structure download