Summary

IMPPAT Phytochemical identifier: IMPHY012649

Phytochemical name: Tomentosic acid

Synonymous chemical names:
tomentosic acid

External chemical identifiers:
CID:622032, ChEBI:168066, SureChEMBL:SCHEMBL14028928

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Chemical structure information

SMILES:
OCC1(C)C(O)C(O)CC2(C1CCC1(C2CC=C2C1(C)CCC1(C2C(O)C(CC1)(C)C)C(=O)O)C)C

InChI:
InChI=1S/C30H48O6/c1-25(2)11-13-30(24(35)36)14-12-28(5)17(21(30)23(25)34)7-8-20-26(3)15-18(32)22(33)27(4,16-31)19(26)9-10-29(20,28)6/h7,18-23,31-34H,8-16H2,1-6H3,(H,35,36)

InChIKey:
IFIQVSCCFRXSJV-UHFFFAOYSA-N

DeepSMILES:
OCCC)CO)CO)CCC6CCCC6CC=CC6C)CCCC6CO)CCC6))C)C))))C=O)O))))))))))C)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C3CCCCC3CCC2C2CCC3CCCCC3C2C1

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C2CCC2C3CCCCC3CCC21

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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: Oleanane triterpenoids

NP-Likeness score: 3.178

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Chemical structure download