Summary

IMPPAT Phytochemical identifier: IMPHY012516

Phytochemical name: Limonoic acid

Synonymous chemical names:
limonoic acid

External chemical identifiers:
CID:439529, ChEBI:16419, ZINC:ZINC000004095675

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Chemical structure information

SMILES:
OC[C@]12[C@H](CC(=O)O)OC([C@@H]1CC(=O)[C@@]1([C@@H]2CC[C@@]([C@]21O[C@@H]2C(=O)O)(C)[C@H](c1cocc1)O)C)(C)C

InChI:
InChI=1S/C26H34O10/c1-22(2)15-9-16(28)24(4)14(25(15,12-27)17(35-22)10-18(29)30)5-7-23(3,19(31)13-6-8-34-11-13)26(24)20(36-26)21(32)33/h6,8,11,14-15,17,19-20,27,31H,5,7,9-10,12H2,1-4H3,(H,29,30)(H,32,33)/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1

InChIKey:
WOJQWDNWUNSRTA-MSGMIQHVSA-N

DeepSMILES:
OC[C@][C@H]CC=O)O)))OC[C@@H]5CC=O)[C@@][C@@H]9CC[C@@][C@@]6O[C@@H]3C=O)O)))))C)[C@H]ccocc5)))))O))))))C)))))C)C

Functional groups:
CC(=O)O, CC(C)=O, CO, COC, C[C@]1(C)O[C@@H]1C(=O)O, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2COCC2C2CCC(Cc3ccoc3)C3(CO3)C12

Scaffold Graph/Node level:
OC1CC2COCC2C2CCC(CC3CCOC3)C3(CO3)C12

Scaffold Graph level:
CC1CC2CCCC2C2CCC(CC3CCCC3)C3(CC3)C12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Limonoids

NP-Likeness score: 2.597

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Chemical structure download