Showing Compound (7R,10Z)-alpha-Santal-10-en-12-ol (FDB013533)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:46 UTC

Update date

2018-05-29 01:05:47 UTC

Primary ID

FDB013533

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

(7R,10Z)-alpha-Santal-10-en-12-ol

Description

alpha-Santal-10-en-12-ol 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 alpha-Santal-10-en-12-ol.

CAS Number

115-71-9

Structure

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

Synonyms

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Synonym	Source
(+)-α-santalol	biospider
(z)- α-santalool	biospider
(z)-alpha-santalol	biospider
5-(2,3-dimethyltricyclo[2.2.1.02,6]Hept-3-yl)-2-methyl-2-penten-1-ol, 9ci	HMDB
a-Santal-10-en-12-ol	Generator
a-Santalol	HMDB
alpha-Santalol	biospider
Argeol	biospider
Cis-alpha-santalol	biospider
Cis-α-santalol	biospider

Showing 1 to 10 of 16 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.015 g/L	ALOGPS
logP	3.93	ALOGPS
logP	2.82	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	16.64	ChemAxon
pKa (Strongest Basic)	-2.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	67.47 m³·mol⁻¹	ChemAxon
Polarizability	27.19 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

C15H24O

IUPAC name

(2Z)-5-{2,3-dimethyltricyclo[2.2.1.0²,⁶]heptan-3-yl}-2-methylpent-2-en-1-ol

InChI Identifier

InChI=1S/C15H24O/c1-10(9-16)5-4-6-14(2)11-7-12-13(8-11)15(12,14)3/h5,11-13,16H,4,6-9H2,1-3H3/b10-5-

InChI Key

PDEQKAVEYSOLJX-YHYXMXQVSA-N

Isomeric SMILES

C\C(CO)=C\CCC1(C)C2CC3C(C2)C13C

Average Molecular Weight

220.3505

Monoisotopic Molecular Weight

220.18271539

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
Fatty alcohol
Fatty acyl
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Bp14 166-167°	DFC
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 81.76%; H 10.98%; O 7.26%	DFC
Melting Point	Not Available
Optical Rotation	[a]23D +17.5 (c, 3.3 in CHCl3)	DFC

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	alpha-Santal-10-en-12-ol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-05tr-5920000000-5c94c4b713c93cbd292a	Spectrum
Predicted GC-MS	alpha-Santal-10-en-12-ol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00bi-7950000000-4aca81a01aa3a0860646	Spectrum
Predicted GC-MS	alpha-Santal-10-en-12-ol, 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	splash10-0fk9-1290000000-9da9dd3a4ca1d6f1364f	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0uk9-4970000000-31c14b6de0a0ce1c016e	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01bj-5900000000-beffbb9516ff30028ef1	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0090000000-f1a065a990b21cc00e02	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0390000000-d0e410ea849ac48ee63e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-059i-4910000000-163a57db7e33ebb82221	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0090000000-4af4c4ee1c4acef7e18b	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0090000000-fa53349ff4f5af0ce1cd	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-0490000000-1a6295279bacd86d0b4e	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0790000000-4de1cf3305d07674a52a	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00e9-4940000000-bf032b605a0554179f3c	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00lr-9100000000-d8f4c523be4d0071a46c	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

4444863

ChEMBL ID

Not Available

KEGG Compound ID

C09719

Pubchem Compound ID

5281531

Pubchem Substance ID

Not Available

ChEBI ID

10330

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB34940

CRC / DFC (Dictionary of Food Compounds) ID

JDZ70-D:JDZ72-F

EAFUS ID

3368

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

C00003182

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1343671

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

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

Showing 1 to 2 of 2 entries

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference