Showing Compound Hericenone E (FDB018660)

Record Information

Version

1.0

Creation date

2010-04-08 22:13:51 UTC

Update date

2019-11-26 03:16:27 UTC

Primary ID

FDB018660

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Hericenone E

Description

Hericenone E belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions. Based on a literature review a significant number of articles have been published on Hericenone E.

CAS Number

137592-05-3

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
4-(3',7'-Dimethyl-5'-oxo-2',6'-octadienyl)-2-formyl-3-hydroxy-5-methoxybenzyl-linoleate	HMDB
[4-(3,7-Dimethyl-5-oxoocta-2,6-dien-1-yl)-2-formyl-3-hydroxy-5-methoxyphenyl]methyl (9E,12E)-octadeca-9,12-dienoic acid	Generator
Hericenone E	db_source

Showing 1 to 3 of 3 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.00016 g/L	ALOGPS
logP	8.14	ALOGPS
logP	10.76	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	8	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	89.9 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	181.59 m³·mol⁻¹	ChemAxon
Polarizability	70.71 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

C37H54O6

IUPAC name

{4-[(2E)-3,7-dimethyl-5-oxoocta-2,6-dien-1-yl]-2-formyl-3-hydroxy-5-methoxyphenyl}methyl (9E,12E)-octadeca-9,12-dienoate

InChI Identifier

InChI=1S/C37H54O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-36(40)43-28-31-26-35(42-5)33(37(41)34(31)27-38)23-22-30(4)25-32(39)24-29(2)3/h10-11,13-14,22,24,26-27,41H,6-9,12,15-21,23,25,28H2,1-5H3/b11-10+,14-13+,30-22+

InChI Key

SUAXEWQRYKSWIW-JWUQTBJASA-N

Isomeric SMILES

CCCCC\C=C\C\C=C\CCCCCCCC(=O)OCC1=CC(OC)=C(C\C=C(/C)CC(=O)C=C(C)C)C(O)=C1C=O

Average Molecular Weight

594.8211

Monoisotopic Molecular Weight

594.39203946

Classification

Description

Belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Lineolic acids and derivatives

Direct Parent

Lineolic acids and derivatives

Alternative Parents

Substituents

Octadecanoid
Aromatic monoterpenoid
Benzyloxycarbonyl
Methoxyphenol
Monocyclic monoterpenoid
Monoterpenoid
Hydroxybenzaldehyde
Methoxybenzene
Benzaldehyde
Phenol ether
Benzoyl
Anisole
Phenoxy compound
1-hydroxy-4-unsubstituted benzenoid
Aryl-aldehyde
Phenol
Fatty acid ester
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Enone
Vinylogous acid
Acryloyl-group
Alpha,beta-unsaturated ketone
Carboxylic acid ester
Ketone
Ether
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Carbonyl group
Aldehyde
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Source:

Biological:

Biological location:

Biofluid and excreta:

Urine

Cell and elements:

Extracellular

Subcellular:

Process

Naturally occurring process:

Biological process:

Biochemical process:

Chemical reaction:

Lipid peroxidation

Biochemical pathway:

Lipid metabolism pathway

Cellular process:

Cell signaling

Role

Industrial application:

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 74.71%; H 9.15%; O 16.14%	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	Hericenone E, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-06si-9453230000-59c58e53abbcd7e4a5a7	Spectrum
Predicted GC-MS	Hericenone E, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0uei-9352013000-cac92bc269f7091e9460	Spectrum
Predicted GC-MS	Hericenone E, "Hericenone E,1TMS,#1" TMS, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Hericenone E, TMS_1_2, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Hericenone E, TBDMS_1_1, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Hericenone E, TBDMS_1_2, 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	splash10-02bb-0043190000-9b2c4dfd94f97aa11761	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-02t9-2192220000-d937271505d107861431	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00lr-3190010000-87c6d0f89324e66b8e99	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01ox-1071090000-706015d4dea36c791ced	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03fr-3092030000-307c93c6db5ba237a770	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0btc-8094020000-f7da776ba4a8e69e03bb	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014j-1165090000-cd558421bbab839945ac	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-017i-3593000000-7bb4ad960c5f68cf571e	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-3296000000-5300dd9531eaac6c55e5	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0068090000-8d29ef22adb102cf5be1	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-016r-0091010000-1c3d500a4ca47f9499b7	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fy9-0091160000-8ddf4bb20f14742dca0b	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

30777326

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

HMDB39140

CRC / DFC (Dictionary of Food Compounds) ID

LMF04-X:LMF08-B

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

C00023977

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

Common mushroom	Expected but not quantified	Not Available	DFC CODES
Oyster mushroom	Expected but not quantified	Not Available	DFC CODES

Showing 1 to 2 of 2 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 Hericenone E (FDB018660)

Structure for FDB018660 (Hericenone E)