Summary

IMPPAT Phytochemical identifier: IMPHY002494

Phytochemical name: Malabaric acid

Synonymous chemical names:
malabaric acid

External chemical identifiers:
CID:101603279

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Chemical structure information

SMILES:
C/C/1=C/CC/C(=CCC/C(=CCC(CC1)C(=C)C)/C)/C(=O)O

InChI:
InChI=1S/C20H30O2/c1-15(2)18-13-11-16(3)7-5-9-19(20(21)22)10-6-8-17(4)12-14-18/h7,10,12,18H,1,5-6,8-9,11,13-14H2,2-4H3,(H,21,22)/b16-7-,17-12-,19-10+

InChIKey:
VEFNCYGNRHYTPX-MOOUWTAJSA-N

DeepSMILES:
C/C=C/CC/C=CCC/C=CCCCC%14))C=C)C)))))/C)))))/C=O)O

Functional groups:
C/C=C(C)C, C/C=C(C)C(=O)O, C=C(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CCCC=CCCCCC=CCC1

Scaffold Graph/Node level:
C1CCCCCCCCCCCCC1

Scaffold Graph level:
C1CCCCCCCCCCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Cembrane diterpenoids

NP-Likeness score: 1.912

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Chemical structure download