ContaminantDB: (3beta,5alpha,7alpha)-14-Methylcholesta-9(11),24-diene-3,7-diol

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

Record Information

Version

1.0

Creation Date

2016-05-26 04:46:25 UTC

Update Date

2016-11-09 01:21:05 UTC

Accession Number

CHEM034244

Identification

Common Name

(3beta,5alpha,7alpha)-14-Methylcholesta-9(11),24-diene-3,7-diol

Class

Small Molecule

Description

Constituent of the tubers of Colocasia esculenta (taro). (3beta,5alpha,7alpha)-14-Methylcholesta-9(11),24-diene-3,7-diol is found in root vegetables.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(3b,5a,7a)-14-Methylcholesta-9(11),24-diene-3,7-diol	Generator
(3Β,5α,7α)-14-methylcholesta-9(11),24-diene-3,7-diol	Generator

Chemical Formula

C₂₈H₄₆O₂

Average Molecular Mass

414.664 g/mol

Monoisotopic Mass

414.350 g/mol

CAS Registry Number

138523-61-2

IUPAC Name

2,11,15-trimethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(17)-ene-5,9-diol

Traditional Name

2,11,15-trimethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-1(17)-ene-5,9-diol

SMILES

CC(CCC=C(C)C)C1CCC2(C)C3C(O)CC4CC(O)CCC4(C)C3=CCC12C

InChI Identifier

InChI=1S/C28H46O2/c1-18(2)8-7-9-19(3)22-11-15-28(6)25-23(12-14-27(22,28)5)26(4)13-10-21(29)16-20(26)17-24(25)30/h8,12,19-22,24-25,29-30H,7,9-11,13-17H2,1-6H3

InChI Key

GVYKPOLJSCOPHA-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as cholesterols and derivatives. Cholesterols and derivatives are compounds containing a 3-hydroxylated cholestane core.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cholestane steroids

Direct Parent

Cholesterols and derivatives

Alternative Parents

Not Available

Substituents

Not Available

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	0.0024 g/L	ALOGPS
logP	6.7	ALOGPS
logP	5.7	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	18.36	ChemAxon
pKa (Strongest Basic)	-0.44	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	4	ChemAxon
Refractivity	127.53 m³·mol⁻¹	ChemAxon
Polarizability	51.59 Å³	ChemAxon
Number of Rings	4	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	splash10-05tk-0019000000-aeb8760714380fd34cc4	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-0006-3010690000-172e0885dec139ee8ab9	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	splash10-00kb-0009200000-c5705e62bf4d13b4c982	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05ot-2029000000-1fb351d96e68f863a948	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pvl-4139000000-e34b78312ae0a89bad29	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0004900000-928e5588aa86a40264f8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03dj-0009800000-e504c0a4857fef1a1efa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001j-0019000000-155521062020221d5c0f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-067i-9102300000-7691bb716ac81c2f2c4f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0aou-9022000000-c25200d85850545ff993	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0aov-9422000000-e07a77df862645d7e310	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0000900000-324536fb6b1e1aa9b48c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0000900000-324536fb6b1e1aa9b48c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-1004900000-296db2c8b7acac25d2cb	Spectrum