Summary

IMPPAT Phytochemical identifier: IMPHY001046

Phytochemical name: 3,5-di-O-(beta-Glucopyranosyl) pelargonidin 6''-O-4, 6'''-O-1-cyclic malate

Synonymous chemical names:
3,5-di-o-(beta-glucopyranosyl)-pelargonidin-6''-o-4,6'''-o-1-cyclic-malate

External chemical identifiers:
CID:44256672

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Chemical structure information

SMILES:
Oc1ccc(cc1)C1=C2O[C@@H]3O[C@H](COC(=O)CC(C(=O)OC[C@H]4OC(/[O+]=c/5c(=C2)c(O1)cc(O)c5)[C@H](O)C([C@@H]4O)O)O)[C@H](C(C3O)O)O

InChI:
InChI=1S/C31H32O18/c32-12-3-1-11(2-4-12)28-18-7-14-16(45-28)5-13(33)6-17(14)46-30-26(40)25(39)23(37)20(49-30)10-44-29(42)15(34)8-21(35)43-9-19-22(36)24(38)27(41)31(47-18)48-19/h1-7,15,19-20,22-27,30-31,34,36-41H,8-10H2,(H-,32,33)/p+1/t15?,19-,20-,22-,23-,24?,25?,26-,27?,30?,31-/m1/s1

InChIKey:
MDSZBCFPVUABGB-SVUMSXGASA-O

DeepSMILES:
Occcccc6))C=CO[C@@H]O[C@H]COC=O)CCC=O)OC[C@H]OC/[O+]=cc=C%20)cO%22)ccO)c6)))))))[C@H]O)C[C@@H]6O))O)))))))))O))))))[C@H]CC6O))O))O

Functional groups:
CO, COC(C)=O, c=[O+]/C(C)OC, cO, cOC(c)=C(C)O[C@@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC(=O)OCC2CCCC(O2)[O+]=c2cccc3c2=CC(=C(c2ccccc2)O3)OC2CCCC(CO1)O2

Scaffold Graph/Node level:
OC1CCC(O)OCC2CCCC(O2)OC2CC3C(CCCC3OC2C2CCCCC2)OC2CCCC(CO1)O2

Scaffold Graph level:
CC1CCC(C)CCC2CCCC(C2)CC2CC3C(CCCC3CC2C2CCCCC2)CC2CCCC(CC1)C2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Saccharolipids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Anthocyanidins

NP-Likeness score: 1.443

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Chemical structure download