Showing Compound (4E,9a)-9-(3-Methyl-2E-pentenoyloxy)-4,10(14)-oplopadien-3-one (FDB013154)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:33 UTC

Update date

2019-11-26 03:08:03 UTC

Primary ID

FDB013154

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

(4E,9a)-9-(3-Methyl-2E-pentenoyloxy)-4,10(14)-oplopadien-3-one

Description

(4E,9a)-9-(3-Methyl-2E-pentenoyloxy)-4,10(14)-oplopadien-3-one belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a small amount of articles have been published on (4E,9a)-9-(3-Methyl-2E-pentenoyloxy)-4,10(14)-oplopadien-3-one.

CAS Number

237407-01-1

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Showing 1 to 2 of 2 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.0038 g/L	ALOGPS
logP	5.06	ALOGPS
logP	5.11	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	43.37 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	98.09 m³·mol⁻¹	ChemAxon
Polarizability	38.15 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C21H30O3

IUPAC name

(1E)-1-ethylidene-4-methylidene-2-oxo-7-(propan-2-yl)-octahydro-1H-inden-5-yl (2E)-3-methylpent-2-enoate

InChI Identifier

InChI=1S/C21H30O3/c1-7-13(5)9-20(23)24-19-11-16(12(3)4)21-15(8-2)18(22)10-17(21)14(19)6/h8-9,12,16-17,19,21H,6-7,10-11H2,1-5H3/b13-9+,15-8-

InChI Key

ORVROQPLYIDWBD-VERMXVBFSA-N

Isomeric SMILES

CC\C(C)=C\C(=O)OC1CC(C(C)C)C2C(CC(=O)\C2=C\C)C1=C

Average Molecular Weight

330.4611

Monoisotopic Molecular Weight

330.219494826

Classification

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Oplopane sesquiterpenoid
Fatty acid ester
Fatty acyl
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Cyclic ketone
Ketone
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Biological location:

Cell and elements:

Extracellular

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 76.33%; H 9.15%; O 14.52%	DFC
Melting Point	Not Available
Optical Rotation	[a]25D -33.3 (c, 0.03 in CHCl3)	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	(4E,9a)-9-(3-Methyl-2E-pentenoyloxy)-4,10(14)-oplopadien-3-one, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-066v-9451000000-cd7da0f4e63d4eb13dd3	Spectrum
Predicted GC-MS	(4E,9a)-9-(3-Methyl-2E-pentenoyloxy)-4,10(14)-oplopadien-3-one, 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	splash10-05o1-9057000000-d9738fada9b6a0a87bef	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0pb9-9110000000-e30c1c7fcbcc39faa4fe	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pb9-9300000000-fa2663616971eb3dc7d2	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-2059000000-52faae33fe86c577aa0d	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-3193000000-33d9f78249940e703a20	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0gc3-9180000000-a1551c505aba05c57d4a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-003r-0197000000-37632b539082636652a0	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-02ai-3392000000-cde68c60fd14d1381d56	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-3490000000-817e8f7c7650602244f3	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00or-0971000000-06ee1946c0ea2d81e238	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kr-1940000000-6c3ee6c976f1b1765ecb	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052o-9410000000-2812805ad3a36f277529	2021-09-24	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

HMDB34632

CRC / DFC (Dictionary of Food Compounds) ID

PCT06-R:HOZ29-A

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

Black tea	Expected but not quantified	Not Available	DFC CODES
Green tea	Expected but not quantified	Not Available	DFC CODES
Herbal tea	Expected but not quantified	Not Available	DFC CODES
Red tea	Expected but not quantified	Not Available	DFC CODES