Record Information |
---|
Version | 1.0 |
---|
Creation date | 2010-04-08 22:13:23 UTC |
---|
Update date | 2019-11-26 03:15:25 UTC |
---|
Primary ID | FDB017906 |
---|
Secondary Accession Numbers | Not Available |
---|
Chemical Information |
---|
FooDB Name | Methyl 2-(10-heptadecenyl)-6-hydroxybenzoate |
---|
Description | Methyl 2-(10-heptadecenyl)-6-hydroxybenzoate belongs to the class of organic compounds known as o-hydroxybenzoic acid esters. These are benzoic acid esters where the benzene ring is ortho-substituted with a hydroxy group. Methyl 2-(10-heptadecenyl)-6-hydroxybenzoate has been detected, but not quantified in, fats and oils. This could make methyl 2-(10-heptadecenyl)-6-hydroxybenzoate a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Methyl 2-(10-heptadecenyl)-6-hydroxybenzoate. |
---|
CAS Number | 111047-31-5 |
---|
Structure | |
---|
Synonyms | |
---|
Predicted Properties | |
---|
Chemical Formula | C25H40O3 |
---|
IUPAC name | methyl 2-[(10Z)-heptadec-10-en-1-yl]-6-hydroxybenzoate |
---|
InChI Identifier | InChI=1S/C25H40O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-20-18-21-23(26)24(22)25(27)28-2/h8-9,18,20-21,26H,3-7,10-17,19H2,1-2H3/b9-8- |
---|
InChI Key | ASEOLGYFIXYYFV-HJWRWDBZSA-N |
---|
Isomeric SMILES | CCCCCC\C=C/CCCCCCCCCC1=C(C(=O)OC)C(O)=CC=C1 |
---|
Average Molecular Weight | 388.5833 |
---|
Monoisotopic Molecular Weight | 388.297745146 |
---|
Classification |
---|
Description | Belongs to the class of organic compounds known as o-hydroxybenzoic acid esters. These are benzoic acid esters where the benzene ring is ortho-substituted with a hydroxy group. |
---|
Kingdom | Organic compounds |
---|
Super Class | Benzenoids |
---|
Class | Benzene and substituted derivatives |
---|
Sub Class | Benzoic acids and derivatives |
---|
Direct Parent | o-Hydroxybenzoic acid esters |
---|
Alternative Parents | |
---|
Substituents | - O-hydroxybenzoic acid ester
- Salicylic acid or derivatives
- Benzoyl
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Vinylogous acid
- Methyl ester
- Carboxylic acid ester
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Organic oxygen compound
- Organic oxide
- Organooxygen compound
- Hydrocarbon derivative
- Aromatic homomonocyclic compound
|
---|
Molecular Framework | Aromatic homomonocyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
|
Disposition | Route of exposure: Biological location: Source: |
---|
Role | Biological role: |
---|
Physico-Chemical Properties |
---|
Physico-Chemical Properties - Experimental | |
---|
Spectra |
---|
Spectra | |
---|
EI-MS/GC-MS | Type | Description | Splash Key | View |
---|
Predicted GC-MS | Methyl 2-(10-heptadecenyl)-6-hydroxybenzoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0avi-5945000000-c3ccad1ecc25b27498ad | Spectrum | Predicted GC-MS | Methyl 2-(10-heptadecenyl)-6-hydroxybenzoate, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-009b-9753800000-8fb27959ddd75155ff8a | Spectrum | Predicted GC-MS | Methyl 2-(10-heptadecenyl)-6-hydroxybenzoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | Methyl 2-(10-heptadecenyl)-6-hydroxybenzoate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
|
---|
MS/MS | Type | Description | Splash Key | View |
---|
Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0009000000-ad811fb050abff5cce50 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-059i-5469000000-dcea338ddaebf71c082e | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0096-4982000000-95048dec1b7951d10fe0 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0009000000-a1e0cfad07dfdf2a27ec | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0009000000-3eaf93665002d810ffec | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-3119000000-4c177135af05b1225376 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-000i-0019000000-ea40230340289c890911 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00kr-3369000000-5fff86cc2d1b5a823d6d | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014i-9411000000-495a4c649b42f47875a4 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0009000000-cd8429983164064ec2d9 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-002r-0109000000-300a86bd8b55085613bf | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00dl-3933000000-b00a0f51e51c6a54a300 | 2021-09-24 | View Spectrum |
|
---|
NMR | Not Available |
---|
External Links |
---|
ChemSpider ID | 30777263 |
---|
ChEMBL ID | Not Available |
---|
KEGG Compound ID | Not Available |
---|
Pubchem Compound ID | Not Available |
---|
Pubchem Substance ID | Not Available |
---|
ChEBI ID | Not Available |
---|
Phenol-Explorer ID | Not Available |
---|
DrugBank ID | Not Available |
---|
HMDB ID | HMDB38523 |
---|
CRC / DFC (Dictionary of Food Compounds) ID | LBQ70-S:LBQ72-U |
---|
EAFUS ID | Not Available |
---|
Dr. Duke ID | Not Available |
---|
BIGG ID | Not Available |
---|
KNApSAcK ID | Not Available |
---|
HET ID | Not Available |
---|
Food Biomarker Ontology | Not Available |
---|
VMH ID | Not Available |
---|
Flavornet ID | Not Available |
---|
GoodScent ID | Not Available |
---|
SuperScent ID | Not Available |
---|
Wikipedia ID | Not Available |
---|
Phenol-Explorer Metabolite ID | Not Available |
---|
Duplicate IDS | Not Available |
---|
Old DFC IDS | Not Available |
---|
Associated Foods |
---|
|
Biological Effects and Interactions |
---|
Health Effects / Bioactivities | Not Available |
---|
Enzymes | Not Available |
---|
Pathways | Not Available |
---|
Metabolism | Not Available |
---|
Biosynthesis | Not Available |
---|
Organoleptic Properties |
---|
Flavours | Not Available |
---|
Files |
---|
MSDS | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
General Reference | Not Available |
---|
Content Reference | |
---|