Summary

IMPPAT Phytochemical identifier: IMPHY007042

Phytochemical name: Trimethyl citrate

Synonymous chemical names:
trimethyl citrate

External chemical identifiers:
CID:74112, ChEMBL:CHEMBL455514, ZINC:ZINC000001701815, FDASRS:2P8176332L, SureChEMBL:SCHEMBL168730, MolPort-000-159-276

---

Chemical structure information

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

InChI:
InChI=1S/C9H14O7/c1-14-6(10)4-9(13,8(12)16-3)5-7(11)15-2/h13H,4-5H2,1-3H3

InChIKey:
HDDLVZWGOPWKFW-UHFFFAOYSA-N

DeepSMILES:
COC=O)CCC=O)OC))))CC=O)OC))))O

Functional groups:
CO, COC(C)=O

---

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: 0.952

---

Chemical structure download