ContaminantDB: (3beta,5alpha,6beta,22E,24R)-23-Methylergosta-7,22-diene-3,5,6-triol

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

Record Information

Version

1.0

Creation Date

2016-05-25 23:59:44 UTC

Update Date

2016-11-09 01:18:32 UTC

Accession Number

CHEM027807

Identification

Common Name

(3beta,5alpha,6beta,22E,24R)-23-Methylergosta-7,22-diene-3,5,6-triol

Class

Small Molecule

Description

(3beta,5alpha,6beta,22E,24R)-23-Methylergosta-7,22-diene-3,5,6-triol is found in mushrooms. (3beta,5alpha,6beta,22E,24R)-23-Methylergosta-7,22-diene-3,5,6-triol is a constituent of Lentinula edodes (shiitake).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(3b,5a,6b,22E,24R)-23-Methylergosta-7,22-diene-3,5,6-triol	Generator
(3Β,5α,6β,22E,24R)-23-methylergosta-7,22-diene-3,5,6-triol	Generator

Chemical Formula

C₂₉H₄₈O₃

Average Molecular Mass

444.690 g/mol

Monoisotopic Mass

444.360 g/mol

CAS Registry Number

243449-54-9

IUPAC Name

2,15-dimethyl-14-[(3E)-4,5,6-trimethylhept-3-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-ene-5,7,8-triol

Traditional Name

2,15-dimethyl-14-[(3E)-4,5,6-trimethylhept-3-en-2-yl]tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-ene-5,7,8-triol

SMILES

CC(C)C(C)C(\C)=C\C(C)C1CCC2C3=CC(O)C4(O)CC(O)CCC4(C)C3CCC12C

InChI Identifier

InChI=1S/C29H48O3/c1-17(2)20(5)18(3)14-19(4)23-8-9-24-22-15-26(31)29(32)16-21(30)10-13-28(29,7)25(22)11-12-27(23,24)6/h14-15,17,19-21,23-26,30-32H,8-13,16H2,1-7H3/b18-14+

InChI Key

CZRJCGNHTAJYEV-NBVRZTHBSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as ergosterols and derivatives. These are steroids containing ergosta-5,7,22-trien-3beta-ol or a derivative thereof, which is based on the 3beta-hydroxylated ergostane skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Ergostane steroids

Direct Parent

Ergosterols and derivatives

Alternative Parents

Substituents

Ergosterol-skeleton
3-hydroxy-delta-7-steroid
3-hydroxysteroid
6-hydroxysteroid
5-hydroxysteroid
Hydroxysteroid
Delta-7-steroid
Cyclic alcohol
Tertiary alcohol
Secondary alcohol
Polyol
Hydrocarbon derivative
Organic oxygen compound
Alcohol
Organooxygen compound
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	0.0066 g/L	ALOGPS
logP	5.13	ALOGPS
logP	5.13	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	13.13	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	60.69 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	133.26 m³·mol⁻¹	ChemAxon
Polarizability	53.43 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	splash10-0fb9-1209800000-1ec4fc7c90d7d51a36e4	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (3 TMS) - 70eV, Positive	splash10-0002-2100039000-06d925b1b908c8a6105f	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	splash10-002b-1002900000-44089188431f66b8ae7c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-002b-9328700000-9b65da17d386944349dc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f6t-9164200000-afca7e9ea5ad48219947	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0000900000-28d306dd2c4aaa744232	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0000900000-3a3fb3da36838ebe4e12	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-4108900000-e198c79f67c8871acc13	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0000900000-bd91a2756ebb8372ba0c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0000900000-5638677914920c7115d0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002f-0004900000-f8485d75b502a3e5878d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-8104900000-df6f18cbfc9437b765eb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014m-9103100000-1e38c044a4c9ddb4f0a7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a59-8902000000-0b45a1639f02e863eb0c	Spectrum