ContaminantDB: beta-Santalic acid

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-26 03:49:04 UTC

Update Date

2016-11-09 01:20:49 UTC

Accession Number

CHEM032942

Identification

Common Name

beta-Santalic acid

Class

Small Molecule

Description

beta-Santalic acid is a flavouring ingredient. beta-Santalic acid is a constituent of Santalum album (sandalwood) oil.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
b-Santalate	Generator
b-Santalic acid	Generator
beta-Santalate	Generator
Β-santalate	Generator
Β-santalic acid	Generator
b-Santala-3(15),10-dien-12-Oic acid	HMDB
(2Z)-2-Methyl-5-{2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl}pent-2-enoate	Generator

Chemical Formula

C₁₅H₂₂O₂

Average Molecular Mass

234.334 g/mol

Monoisotopic Mass

234.162 g/mol

CAS Registry Number

73590-17-7

IUPAC Name

(2Z)-2-methyl-5-{2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl}pent-2-enoic acid

Traditional Name

(2Z)-2-methyl-5-{2-methyl-3-methylidenebicyclo[2.2.1]heptan-2-yl}pent-2-enoic acid

SMILES

C\C(=C\CCC1(C)C2CCC(C2)C1=C)C(O)=O

InChI Identifier

InChI=1S/C15H22O2/c1-10(14(16)17)5-4-8-15(3)11(2)12-6-7-13(15)9-12/h5,12-13H,2,4,6-9H2,1,3H3,(H,16,17)/b10-5-

InChI Key

PMCPDNGTLRPFQQ-YHYXMXQVSA-N

Chemical Taxonomy

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
Medium-chain fatty acid
Branched fatty acid
Methyl-branched fatty acid
Unsaturated fatty acid
Fatty acyl
Fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.015 g/L	ALOGPS
logP	4.49	ALOGPS
logP	3.71	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	5.06	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	69.17 m³·mol⁻¹	ChemAxon
Polarizability	27.37 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-9440000000-73245a62f30fc93ea33f	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0096-9360000000-583d410d2dfa82bc1d25	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-1690000000-0048f7ca1b60ae56fba6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01p9-3910000000-33c32ff59f1edb3e95d8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gb9-9300000000-1e1631df178b0c1108ca	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0190000000-a6e5c65565d1f19657ab	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001r-1970000000-7466957ad455d3b6f33e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-5910000000-afd7baf56516e1b5877b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0390000000-4c938725f6ee9864c142	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0910000000-ed1d1223bc0d2ac03eea	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-02t9-0900000000-01f9afcb647169063640	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-9510000000-66358136ba2efb432da0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01c0-5910000000-7f8c24eb09321a000479	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014l-9100000000-057e4f0fd9ac73b070ad	Spectrum