Showing Compound Methyl 2-(10-heptadecenyl)-6-hydroxybenzoate (FDB017906)

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

MOL SDF PDB SMILES InChI

Synonyms

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Showing 1 to 3 of 3 entries

Predicted Properties

Property	Value	Source
Water Solubility	6.0e-05 g/L	ALOGPS
logP	8.97	ALOGPS
logP	9.59	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Acidic)	9.84	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	119.84 m³·mol⁻¹	ChemAxon
Polarizability	48.91 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

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:

Enteral:

Ingestion

Biological location:

Subcellular:

Source:

Food

Role

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 77.27%; H 10.37%; O 12.35%	DFC
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

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

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Food	Content Range	Average	Reference

No data available in table

Showing 0 to 0 of 0 entries

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

Showing Compound Methyl 2-(10-heptadecenyl)-6-hydroxybenzoate (FDB017906)

Structure for FDB017906 (Methyl 2-(10-heptadecenyl)-6-hydroxybenzoate)