Record Information Version 1.0 Status Detected and Quantified Creation Date 2021-11-19 05:00:40 UTC Update Date 2022-08-31 22:38:04 UTC MiMeDB ID MMDBc0033727 Metabolite Identification Common Name Vanillyl acetate Description Vanillin acetate is found in pulses. Vanillin acetate is a flavouring material. Vanillin acetate is present in fermented soya hydrolysate (shoyu Structure Synonyms Value Source 4-(Acetyloxy)-3-methoxybenzaldehyde ChEBI 4-O-Acetylvanillin ChEBI Acetylvanillin ChEBI Vanillin acetic acid Generator Benzaldehyde, 4-acetoxy-3-methoxy HMDB FEMA 3108 HMDB
Chemical Formula C10 H10 O4 Average Molecular Weight 194.184 Monoisotopic Molecular Weight 194.057908808 IUPAC Name Not Available Traditional Name Not Available CAS Registry Number 881-68-5 SMILES Not Available InChI Identifier InChI=1S/C10H10O4/c1-7(12)14-9-4-3-8(6-11)5-10(9)13-2/h3-6H,1-2H3
InChI Key PZSJOBKRSVRODF-UHFFFAOYSA-N Chemical Taxonomy Description Belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. Kingdom Organic compounds Super Class Benzenoids Class Phenol esters Sub Class Not Available Direct Parent Phenol esters Alternative Parents Substituents Phenol ester
Phenoxy compound
Anisole
Benzaldehyde
Methoxybenzene
Phenol ether
Benzoyl
Alkyl aryl ether
Aryl-aldehyde
Monocyclic benzene moiety
Carboxylic acid ester
Ether
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Carbonyl group
Organooxygen compound
Aldehyde
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic homomonocyclic compound Molecular Framework Aromatic homomonocyclic compounds External Descriptors Functional Ontology Not Available Physical Properties State Expected Solid Predicted Properties Not Available Spectra Not Available Biological Properties Cellular Locations Biospecimen Locations Not Available Tissue Locations Not Available Associated OMIM IDs 114500 (Colorectal cancer)610247 (Eosinophilic esophagitis)Human Proteins and Enzymes Proteins Human Pathways Pathways Metabolic Reactions Not Available
Health Effects and Bioactivity Health Outcome/Bioactivity Metabolite Response/Effect Related Health Condition Evidence Type Measured in Matrix Data Source Reference
Microbial Sources Kingdom Phylum Total species Hosts and Body Sites Microbial Links Fungi Ascomycota 1 Human Feces Unknown
Exposure Sources Source Type Source Sub-type Species Data Source Reference Details
Host Biospecimen and Location Host and Biospecimen Status Mean Std Min Max Units Age Sex Health Condition Data Source Reference
External Links HMDB ID HMDB0029663 DrugBank ID Not Available Phenol Explorer Compound ID Not Available FooDB ID FDB000839 KNApSAcK ID Not Available Chemspider ID 55171 KEGG Compound ID Not Available BioCyc ID Not Available BiGG ID Not Available Wikipedia Link Not Available METLIN ID Not Available PubChem Compound 61229 PDB ID Not Available ChEBI ID 86956 Food Biomarker Ontology Not Available References Synthesis Reference Not Available General References Ramirez-Gaona M, Marcu A, Pon A, Guo AC, Sajed T, Wishart NA, Karu N, Djoumbou Feunang Y, Arndt D, Wishart DS: YMDB 2.0: a significantly expanded version of the yeast metabolome database. Nucleic Acids Res. 2017 Jan 4;45(D1):D440-D445. doi: 10.1093/nar/gkw1058. Epub 2016 Nov 28. [PubMed:27899612 ] Yannai, Shmuel (2004). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. Boca Raton: Chapman & Hall/CRC..
