Showing Compound Nordihydrocapsiate (FDB013332)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:39 UTC

Update date

2019-11-26 03:08:18 UTC

Primary ID

FDB013332

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Nordihydrocapsiate

Description

Nordihydrocapsiate 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. Nordihydrocapsiate has been detected, but not quantified in, several different foods, such as italian sweet red peppers (Capsicum annuum), fruits, yellow bell peppers (Capsicum annuum), green bell peppers (Capsicum annuum), and orange bell peppers (Capsicum annuum). This could make nordihydrocapsiate a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Nordihydrocapsiate.

CAS Number

Not Available

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Show entries

Search:

Showing 1 to 4 of 4 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.036 g/L	ALOGPS
logP	4.54	ALOGPS
logP	4.4	ChemAxon
logS	-3.9	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	82.65 m³·mol⁻¹	ChemAxon
Polarizability	34.11 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

C17H26O4

IUPAC name

(4-hydroxy-3-methoxyphenyl)methyl 7-methyloctanoate

InChI Identifier

InChI=1S/C17H26O4/c1-13(2)7-5-4-6-8-17(19)21-12-14-9-10-15(18)16(11-14)20-3/h9-11,13,18H,4-8,12H2,1-3H3

InChI Key

BXBVPYSHEOQGHP-UHFFFAOYSA-N

Isomeric SMILES

COC1=C(O)C=CC(COC(=O)CCCCCC(C)C)=C1

Average Molecular Weight

294.3859

Monoisotopic Molecular Weight

294.18310932

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:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Show entries

Search:

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 69.36%; H 8.90%; O 21.74%	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	Nordihydrocapsiate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-01p6-8920000000-9adf2515b478230aee09	Spectrum
Predicted GC-MS	Nordihydrocapsiate, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0gvo-9742000000-3c309edccb491a025c56	Spectrum
Predicted GC-MS	Nordihydrocapsiate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Nordihydrocapsiate, 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	splash10-000b-1980000000-554b6acf55f2a929896d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-3910000000-47581d66b9ccd2a6f3ef	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4u-9700000000-8992ca6c4fc8fd26d30a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000f-0980000000-608c0998fb9c1c08e07c	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0910000000-9d0383f5b30d00f765b1	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052u-3900000000-6ba2025eb37d09cd9659	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052r-0900000000-afcf526e6ed1540692cb	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4r-3900000000-607875a0d9c36685d1a2	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052r-5900000000-2aaf6fbd5463b5ac55b9	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-da8cbe80a52df0f8f0cb	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0079-1900000000-a049fc3da629b8f59bcf	2021-09-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0079-2900000000-3953007b5f62c3dae62f	2021-09-25	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

7993357

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

9817607

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB34779

CRC / DFC (Dictionary of Food Compounds) ID

DSQ58-Z:HSY37-Y

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

Show entries

Search:

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 Nordihydrocapsiate (FDB013332)

Structure for FDB013332 (Nordihydrocapsiate)