Showing Compound Capsiate (FDB013333)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:39 UTC

Update date

2019-11-26 03:08:19 UTC

Primary ID

FDB013333

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Capsiate

Description

Capsiate, also known as capsiic acid, belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety. Capsiate has been detected, but not quantified in, several different foods, such as green bell peppers (Capsicum annuum), yellow bell peppers (Capsicum annuum), italian sweet red peppers (Capsicum annuum), orange bell peppers (Capsicum annuum), and herbs and spices. This could make capsiate a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Capsiate.

CAS Number

205687-01-0

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
4-Hydroxy-3-methoxybenzyl 8-methyl-6-nonenoate	HMDB
Capsiate	db_source
Capsiic acid	Generator
Dihydrocapsiate	MeSH, HMDB
Nonanoic acid, 8-methyl-, (4-hydroxy-3-methoxyphenyl)methyl ester	MeSH
Vanillyl (6E)-8-methylnon-6-enoate	ChEBI
Vanillyl (6E)-8-methylnon-6-enoic acid	Generator

Showing 1 to 7 of 7 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.011 g/L	ALOGPS
logP	4.5	ALOGPS
logP	4.48	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	9.91	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	88.37 m³·mol⁻¹	ChemAxon
Polarizability	35.59 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C18H26O4

IUPAC name

(4-hydroxy-3-methoxyphenyl)methyl (6E)-8-methylnon-6-enoate

InChI Identifier

InChI=1S/C18H26O4/c1-14(2)8-6-4-5-7-9-18(20)22-13-15-10-11-16(19)17(12-15)21-3/h6,8,10-12,14,19H,4-5,7,9,13H2,1-3H3/b8-6+

InChI Key

ZICNYIDDNJYKCP-SOFGYWHQSA-N

Isomeric SMILES

COC1=C(O)C=CC(COC(=O)CCCC\C=C\C(C)C)=C1

Average Molecular Weight

306.3966

Monoisotopic Molecular Weight

306.18310932

Classification

Description

Belongs to the class of organic compounds known as methoxyphenols. Methoxyphenols are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Benzyloxycarbonyl
Methoxyphenol
Anisole
Phenoxy compound
Phenol ether
Methoxybenzene
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Alkyl aryl ether
Fatty acyl
Monocyclic benzene moiety
Carboxylic acid ester
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Subcellular:

Source:

Food

Biological:

Plant

Role

Biological role:

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 70.56%; H 8.55%; O 20.89%	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	Capsiate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-055u-5920000000-60d000d43b1f9096c192	Spectrum
Predicted GC-MS	Capsiate, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-01t9-7965000000-9061c1d933cf836a3a4c	Spectrum
Predicted GC-MS	Capsiate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Capsiate, 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	splash10-0a4r-0915000000-d19997b754042e7519cd	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-2900000000-f589d122afe9d7c95df2	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052r-8900000000-45c9e4b9e1a49bb886d2	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0pb9-0908000000-d0650030a37b0e1edd5f	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0uxr-0901000000-41bf8df5d7f9f5c0de1d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0k9f-3900000000-ea96ed7aae0cb04b6649	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-3af65de2869b973825d6	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0v6r-1900000000-973956f425d4207c3559	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udi-3912000000-fa5e9b2552f99de0f277	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052r-0900000000-7fa0654d4ef4c85920a2	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4r-1900000000-f6058625f5a778bf7299	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052r-3900000000-97d9169adb4f26f974b8	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

8015237

ChEMBL ID

Not Available

KEGG Compound ID

C20203

Pubchem Compound ID

9839519

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB34780

CRC / DFC (Dictionary of Food Compounds) ID

DSQ58-Z:HSY38-Z

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

Processing...

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 Capsiate (FDB013333)

Structure for FDB013333 (Capsiate)