Showing Compound gamma-Himachalene (FDB017399)

Record Information

Version

1.0

Creation date

2010-04-08 22:13:04 UTC

Update date

2019-11-26 03:14:48 UTC

Primary ID

FDB017399

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

gamma-Himachalene

Description

gamma-Himachalene, also known as γ-himachalene, belongs to the class of organic compounds known as himachalane and lippifoliane sesquiterpenoids. These are sesquiterpenoids with a structure based on either the himachalane or the lippifoliane skeleton. Thus, gamma-himachalene is considered to be an isoprenoid. Based on a literature review a significant number of articles have been published on gamma-Himachalene.

CAS Number

53111-25-4

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
g-Himachalene	Generator
Γ-himachalene	Generator
(1R,6S)-gamma-Himachalene	HMDB
Himachal-4,10-diene	HMDB
(1R,6S)-gamma-himachalene	biospider
gamma-Himachalene	biospider
himachal-4,10-diene	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.0085 g/L	ALOGPS
logP	5.57	ALOGPS
logP	4.46	ChemAxon
logS	-4.4	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	68.52 m³·mol⁻¹	ChemAxon
Polarizability	26.01 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C15H24

IUPAC name

3,5,5,9-tetramethyl-2,4a,5,6,7,9a-hexahydro-1H-benzo[7]annulene

InChI Identifier

InChI=1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h6,10,13-14H,5,7-9H2,1-4H3

InChI Key

PUWNTRHCKNHSAT-UHFFFAOYSA-N

Isomeric SMILES

CC1=CC2C(CC1)C(C)=CCCC2(C)C

Average Molecular Weight

204.357

Monoisotopic Molecular Weight

204.187800773

Classification

Description

Belongs to the class of organic compounds known as himachalane and lippifoliane sesquiterpenoids. These are sesquiterpenoids with a structure based on either the himachalane or the lippifoliane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Himachalane and lippifoliane sesquiterpenoids

Alternative Parents

Substituents

Himachalane sesquiterpenoid
Branched unsaturated hydrocarbon
Polycyclic hydrocarbon
Cyclic olefin
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Olefin
Hydrocarbon
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

himachalene (CHEBI:49224 )
Lippifoliane and himachalane sesquiterpenoids (LMPR0103480007 )
a sesquiterpenoid (CPD-8734 )

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Extracellular

Subcellular:

Biofluid and excreta:

Urine

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 - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 88.16%; H 11.84%	DFC
Melting Point	Not Available
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	[a]24D -9 (c, 0.24 in CHCl3)	DFC
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	gamma-Himachalene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-01p2-1900000000-38b6680cd70b73d40c7b	Spectrum
Predicted GC-MS	gamma-Himachalene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	gamma-Himachalene, 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	splash10-0a4i-0290000000-a81f2e021a74d7e7a2bc	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-3950000000-30bb0ea9f97a24b0a090	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-029i-4900000000-3b643f45a326a4f18f4c	2015-04-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0090000000-080d7272458a2c9e6cb3	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0190000000-77f27cd1c1698ff65b65	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01y9-1900000000-3b07b289b9d6c277e869	2015-04-25	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0190000000-8239d79b18cfbbeb1176	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052n-7930000000-5710676bde45ab96a8e8	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9300000000-67cc55866990b74ec764	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0090000000-7ccf03fa1149a1e9f55f	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0090000000-7ccf03fa1149a1e9f55f	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udi-0390000000-223e3a6874c2b06b6569	2021-09-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

501668

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

577062

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB38168

CRC / DFC (Dictionary of Food Compounds) ID

KXM88-W:KXM88-W

EAFUS ID

Not Available

Dr. Duke ID

GAMMA-HIMACHALENE

BIGG ID

Not Available

KNApSAcK ID

C00021310

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

Food	Content Range	Average	Reference
Food			Reference

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

— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).

Showing Compound gamma-Himachalene (FDB017399)

Structure for FDB017399 (gamma-Himachalene)