AFCDB: alpha-Santalene (FDB013531)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:46 UTC

Update date

2019-11-26 03:08:34 UTC

Primary ID

FDB013531

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

alpha-Santalene

Description

alpha-Santalene, also known as α-santalene, belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. alpha-Santalene is possibly neutral.

CAS Number

512-61-8

Structure

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

Synonyms

Synonym	Source
Not Available	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0013 g/L	ALOGPS
logP	4.96	ALOGPS
logP	4.1	ChemAxon
logS	-5.2	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	65.69 m³·mol⁻¹	ChemAxon
Polarizability	26.39 Å³	ChemAxon
Number of Rings	3	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

1,7-dimethyl-7-(4-methylpent-3-en-1-yl)tricyclo[2.2.1.0²,⁶]heptane

InChI Identifier

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

InChI Key

KWFJIXPIFLVMPM-UHFFFAOYSA-N

Isomeric SMILES

CC(C)=CCCC1(C)C2CC3C(C2)C13C

Average Molecular Weight

204.3511

Monoisotopic Molecular Weight

204.187800768

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

Santalane sesquiterpenoid
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

a sesquiterpenoid (CPD-11377 )

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:

Food and nutrition:

Flavoring agent

Biological role:

Physico-Chemical Properties

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	Bp753 252°	DFC
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	[a]D -15	DFC
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
GC-MS	alpha-Santalene, non-derivatized, GC-MS Spectrum	splash10-0006-9300000000-ff99a56466c488e3c3f8	Spectrum
GC-MS	alpha-Santalene, non-derivatized, GC-MS Spectrum	splash10-0006-9300000000-ff99a56466c488e3c3f8	Spectrum
Predicted GC-MS	alpha-Santalene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00s6-7900000000-f2d64f042b60974495a8	Spectrum
Predicted GC-MS	alpha-Santalene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	alpha-Santalene, 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-0390000000-00bafd946213a0c92f7f	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0aor-3950000000-45641f6d606543b11674	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-015a-4900000000-8465850e4820629ed732	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0090000000-d804e5518293ca5295c5	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0090000000-994a93acf3125963c6ea	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fy9-3910000000-877a77a8d939397d772a	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0940000000-1ae175f6b8cc7ba32547	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ac3-8910000000-bb74ca49372cd2016227	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0159-9000000000-4e9d619ae85826246e98	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0090000000-7ccf03fa1149a1e9f55f	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0090000000-7ccf03fa1149a1e9f55f	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udi-0590000000-6fcaa228a762c51cb084	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

84980

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

94164

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB34939

CRC / DFC (Dictionary of Food Compounds) ID

JDZ68-I:JDZ68-I

EAFUS ID

Not Available

Dr. Duke ID

ALPHA-SANTALENE

BIGG ID

Not Available

KNApSAcK ID

C00021850

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1459201

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

Flavor	Citations
woody	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.

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).

alpha-Santalene (FDB013531)

Structure for FDB013531 (alpha-Santalene)