Showing Compound Piperenol B (FDB019245)

Record Information

Version

1.0

Creation date

2010-04-08 22:14:14 UTC

Update date

2019-11-26 03:17:18 UTC

Primary ID

FDB019245

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Piperenol B

Description

Piperenol B belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. Piperenol B has been detected, but not quantified in, herbs and spices. This could make piperenol b a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Piperenol B.

CAS Number

134476-91-8

Structure

MOL SDF PDB SMILES InChI

Synonyms

Predicted Properties

Property	Value	Source
Water Solubility	0.3 g/L	ALOGPS
logP	1.78	ALOGPS
logP	2.23	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	12.3	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	99.99 m³·mol⁻¹	ChemAxon
Polarizability	38.75 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Chemical Formula

C21H20O7

IUPAC name

[4-(benzoyloxy)-1,5,6-trihydroxycyclohex-2-en-1-yl]methyl benzoate

InChI Identifier

InChI=1S/C21H20O7/c22-17-16(28-20(25)15-9-5-2-6-10-15)11-12-21(26,18(17)23)13-27-19(24)14-7-3-1-4-8-14/h1-12,16-18,22-23,26H,13H2

InChI Key

PCFGXGDGOLIQTE-UHFFFAOYSA-N

Isomeric SMILES

OC1C(O)C(O)(COC(=O)C2=CC=CC=C2)C=CC1OC(=O)C1=CC=CC=C1

Average Molecular Weight

384.3793

Monoisotopic Molecular Weight

384.120902994

Classification

Description

Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acid esters

Alternative Parents

Substituents

Benzoate ester
Benzoyl
Dicarboxylic acid or derivatives
Cyclitol or derivatives
Tertiary alcohol
Secondary alcohol
Carboxylic acid ester
Polyol
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Food

Biological:

Plant

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

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 65.62%; H 5.24%; O 29.14%	DFC
Melting Point	Not Available
Optical Rotation	[a]D +50 (c, 1 in MeOH)	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Piperenol B, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a6r-6930000000-f86c102f958f6f43a51e	Spectrum
Predicted GC-MS	Piperenol B, 3 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0a4i-3923340000-d63096e6c6857a8d4ed1	Spectrum
Predicted GC-MS	Piperenol B, 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	splash10-06ri-0689000000-330836f554db681c760e	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0bt9-0973000000-d71d33acff7743fbb5de	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-2900000000-8332eed262d20624dc6b	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-06ri-0689000000-330836f554db681c760e	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0bt9-0973000000-d71d33acff7743fbb5de	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-2900000000-8332eed262d20624dc6b	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-1529000000-f78a711204b1cd399321	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00fr-3933000000-9bab59350a932d0115d8	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00fr-4900000000-00c3ee2528681a5186eb	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-1529000000-f78a711204b1cd399321	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00fr-3933000000-9bab59350a932d0115d8	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00fr-4900000000-00c3ee2528681a5186eb	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001l-2956000000-27d0000c2ebc840dab1c	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9400000000-49c11b7922d419d29031	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-8910000000-02d4ec975d7e2fbec6c3	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01p9-0589000000-1162d82eaed61eba15ba	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0bt9-1941000000-83067abaa884d783c51d	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4r-4910000000-1dd2c6a593a68eee04c7	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

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

HMDB39617

CRC / DFC (Dictionary of Food Compounds) ID

LVT76-X:LVT78-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

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 Piperenol B (FDB019245)

Structure for FDB019245 (Piperenol B)