Summary

IMPPAT Phytochemical identifier: IMPHY002467

Phytochemical name: 2-Acetoxymalabaric acid

Synonymous chemical names:
2-acetoxymalabaric acid

External chemical identifiers:
CID:101593160

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Chemical structure information

SMILES:
CC(=O)OC1/C=C(/C)CC/C=C(CC/C=C(CCC1C(=C)C)/C)/C(=O)O

InChI:
InChI=1S/C22H32O4/c1-15(2)20-13-12-16(3)8-6-10-19(22(24)25)11-7-9-17(4)14-21(20)26-18(5)23/h8,11,14,20-21H,1,6-7,9-10,12-13H2,2-5H3,(H,24,25)/b16-8-,17-14-,19-11+

InChIKey:
UEZWBWGIEOHSAA-RHFHHHDOSA-N

DeepSMILES:
CC=O)OC/C=C/C)CC/C=CCC/C=CCCC%14C=C)C)))))/C)))))/C=O)O

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

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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: 2.436

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Chemical structure download