Summary

IMPPAT Phytochemical identifier: IMPHY001159

Phytochemical name: 1,3,4-Pentanetricarboxylic acid trimethyl ester

Synonymous chemical names:
1,3,4-pentane-tricarboxylic-acid-trimethyl-ester, 1,3,4-pentanetricarboxylic acid trimethyl ester

External chemical identifiers:
CID:129715912

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Chemical structure information

SMILES:
COC(=O)CCC(C(C(=O)OC)C)C(=O)OC

InChI:
InChI=1S/C11H18O6/c1-7(10(13)16-3)8(11(14)17-4)5-6-9(12)15-2/h7-8H,5-6H2,1-4H3

InChIKey:
MYPBIHDFMPYZQN-UHFFFAOYSA-N

DeepSMILES:
COC=O)CCCCC=O)OC)))C))C=O)OC

Functional groups:
COC(C)=O

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Tricarboxylic acids and derivatives

NP Classifier Biosynthetic pathway: Fatty acids

NP Classifier Superclass: Fatty esters

NP Classifier Class: Wax monoesters

NP-Likeness score: 0.62

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Chemical structure download