Summary

IMPPAT Phytochemical identifier: IMPHY014256

Phytochemical name: 1,3,4-Pentanetricarboxylic acid

Synonymous chemical names:
1,3,4-pentanetricarboxylin acid

External chemical identifiers:
CID:13116441, SureChEMBL:SCHEMBL8606739

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Chemical structure information

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

InChI:
InChI=1S/C8H12O6/c1-4(7(11)12)5(8(13)14)2-3-6(9)10/h4-5H,2-3H2,1H3,(H,9,10)(H,11,12)(H,13,14)

InChIKey:
WLKKNWKEGHLJAM-UHFFFAOYSA-N

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

Functional groups:
CC(=O)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 Acids and Conjugates

NP Classifier Class: Dicarboxylic acids

NP-Likeness score: 1.231

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Chemical structure download