Summary

IMPPAT Phytochemical identifier: IMPHY012508

Phytochemical name: Ipolearoside

Synonymous chemical names:
ipolearoside

External chemical identifiers:
CID:426000

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Chemical structure information

SMILES:
CC1OC(O)C(C(C1OC1OC(C)C(C(C1O)O)O)O)O.OCC1OC(O)C(C(C1O)O)O.CCCCCC(OC1OC(C)C(C(C1O)O)O)CCCCCCCC(CC(=O)O)O

InChI:
InChI=1S/C22H42O8.C12H22O9.C6H12O6/c1-3-4-8-12-17(30-22-21(28)20(27)19(26)15(2)29-22)13-10-7-5-6-9-11-16(23)14-18(24)25;1-3-5(13)6(14)9(17)12(20-3)21-10-4(2)19-11(18)8(16)7(10)15;7-1-2-3(8)4(9)5(10)6(11)12-2/h15-17,19-23,26-28H,3-14H2,1-2H3,(H,24,25);3-18H,1-2H3;2-11H,1H2

InChIKey:
UFBDGBNOGRHXFT-UHFFFAOYSA-N

DeepSMILES:
CCOCO)CCC6OCOCC)CCC6O))O))O)))))))O))O.OCCOCO)CCC6O))O))O.CCCCCCOCOCC)CCC6O))O))O))))))CCCCCCCCCC=O)O)))O

Functional groups:
CC(=O)O, CO, COC(C)O, COC(C)OC

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Fatty acids and conjugates

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty acyls

NP Classifier Class: Resin glycosides

NP-Likeness score: 1.453

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Chemical structure download