CHEBI:145972 - hexadecyl benzoate

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ChEBI Name hexadecyl benzoate
ChEBI ID CHEBI:145972
Definition A benzoate ester resulting from the formal condensation of the carboxy group of benzoic acid with the hydroxy group of hexadecan-1-ol.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Mark Williams
Supplier Information
Download Molfile XML SDF
Formula C23H38O2
Net Charge 0
Average Mass 346.555
Monoisotopic Mass 346.28718
InChI InChI=1S/C23H38O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-25-23(24)22-19-16-15-17-20-22/h15-17,19-20H,2-14,18,21H2,1H3
InChIKey RAMRROOXFMYSNA-UHFFFAOYSA-N
SMILES O(CCCCCCCCCCCCCCCC)C(=O)C1=CC=CC=C1
Metabolite of Species Details
Rhodococcus rhodochrous (NCBI:txid1829) See: PubMed
Roles Classification
Biological Role(s): bacterial xenobiotic metabolite
Any bacterial metabolite produced by metabolism of a xenobiotic compound in bacteria.
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ChEBI Ontology
Outgoing hexadecyl benzoate (CHEBI:145972) has functional parent benzoic acid (CHEBI:30746)
hexadecyl benzoate (CHEBI:145972) has functional parent hexadecan-1-ol (CHEBI:16125)
hexadecyl benzoate (CHEBI:145972) has role bacterial xenobiotic metabolite (CHEBI:76976)
hexadecyl benzoate (CHEBI:145972) is a benzoate ester (CHEBI:36054)
IUPAC Name
hexadecyl benzoate
Synonyms Sources
benzoic acid cetyl ester ChEBI
benzoic acid hexadecyl ester ChEBI
cetyl benzoate ChemIDplus
Manual Xref Database
HMDB0094685 HMDB
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Registry Number Type Source
22485-54-7 CAS Registry Number ChemIDplus
Citation Waiting for Citations Type Source
19125399 PubMed citation Europe PMC
Last Modified
06 February 2020