ContaminantDB: 3alpha-12-Ursene-3,24-diol

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

Record Information

Version

1.0

Creation Date

2016-05-26 04:48:05 UTC

Update Date

2016-11-09 01:21:06 UTC

Accession Number

CHEM034279

Identification

Common Name

3alpha-12-Ursene-3,24-diol

Class

Small Molecule

Description

3alpha-12-Ursene-3,24-diol is found in herbs and spices. 3alpha-12-Ursene-3,24-diol is a constituent of Boswellia serrata (Indian olibanum).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3a-12-Ursene-3,24-diol	Generator
3Α-12-ursene-3,24-diol	Generator

Chemical Formula

C₃₀H₅₀O₂

Average Molecular Mass

442.717 g/mol

Monoisotopic Mass

442.381 g/mol

CAS Registry Number

Not Available

IUPAC Name

4-(hydroxymethyl)-4,6a,6b,8a,11,12,14b-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-ol

Traditional Name

4-(hydroxymethyl)-4,6a,6b,8a,11,12,14b-heptamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-ol

SMILES

CC1CCC2(C)CCC3(C)C(=CCC4C5(C)CCC(O)C(C)(CO)C5CCC34C)C2C1C

InChI Identifier

InChI=1S/C30H50O2/c1-19-10-13-26(3)16-17-29(6)21(25(26)20(19)2)8-9-23-27(4)14-12-24(32)28(5,18-31)22(27)11-15-30(23,29)7/h8,19-20,22-25,31-32H,9-18H2,1-7H3

InChI Key

OWRQLFZZRDBJKV-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Steroid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
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	0.00028 g/L	ALOGPS
logP	6.26	ALOGPS
logP	6.11	ChemAxon
logS	-6.2	ALOGPS
pKa (Strongest Acidic)	14.49	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	133.76 m³·mol⁻¹	ChemAxon
Polarizability	54.99 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	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	splash10-01t9-0004900000-02e763baa7e109ce027f	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-00di-0000090000-91d08eccf71d446da8f9	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	splash10-004l-0000900000-1469d6c646aa5604c542	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-056r-1121900000-185a323e73dc7caa1f90	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fvi-2769600000-d7ea418af4fb9a055233	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0000900000-eaf697de8d20747debf9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0002900000-0a2875227f04a0ceeb4e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-0009300000-3988654cc62574d035da	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0012900000-bfe60458442d60d5f5a8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-054o-0492700000-7d604fa2506ef8f88a95	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-06dl-3941100000-1815a77a36a7ebcf7fbf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0000900000-849799f7ece1fdb1b84b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0000900000-347965a7156719ad7423	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000l-0000900000-483029bf02b10dce6ff9	Spectrum