ContaminantDB: (5x,6x)-5,6-Epoxyergosta-7,22-dien-3-ol

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

Record Information

Version

1.0

Creation Date

2016-05-25 23:52:09 UTC

Update Date

2016-11-09 01:18:29 UTC

Accession Number

CHEM027629

Identification

Common Name

(5x,6x)-5,6-Epoxyergosta-7,22-dien-3-ol

Class

Small Molecule

Description

(5x,6x)-5,6-Epoxyergosta-7,22-dien-3-ol is found in mushrooms. (5x,6x)-5,6-Epoxyergosta-7,22-dien-3-ol is a constituent of Armillaria mellea (honey mushroom).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Not Available

Chemical Formula

C₂₈H₄₄O₂

Average Molecular Mass

412.648 g/mol

Monoisotopic Mass

412.334 g/mol

CAS Registry Number

216302-95-3

IUPAC Name

15-[(3E)-5,6-dimethylhept-3-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-10-en-5-ol

Traditional Name

15-[(3E)-5,6-dimethylhept-3-en-2-yl]-2,16-dimethyl-8-oxapentacyclo[9.7.0.0²,⁷.0⁷,⁹.0¹²,¹⁶]octadec-10-en-5-ol

SMILES

CC(C)C(C)\C=C\C(C)C1CCC2C3=CC4OC44CC(O)CCC4(C)C3CCC12C

InChI Identifier

InChI=1S/C28H44O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-15-25-28(30-25)16-20(29)11-14-27(28,6)24(21)12-13-26(22,23)5/h7-8,15,17-20,22-25,29H,9-14,16H2,1-6H3/b8-7+

InChI Key

KVMYKLHJBYIOKD-BQYQJAHWSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as ergostane steroids. These are steroids with a structure based on the ergostane skeleton, which arises from the methylation of cholestane at the 24-position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Ergostane steroids

Direct Parent

Ergostane steroids

Alternative Parents

Substituents

Ergostane-skeleton
3-hydroxy-delta-7-steroid
5,6-epoxysteroid
Delta-7-steroid
Cyclic alcohol
Secondary alcohol
Oxacycle
Dialkyl ether
Oxirane
Ether
Organoheterocyclic compound
Alcohol
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	0.00011 g/L	ALOGPS
logP	5.94	ALOGPS
logP	6.05	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	15.16	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	32.76 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	125.46 m³·mol⁻¹	ChemAxon
Polarizability	50.63 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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	splash10-052b-7029000000-56c48054b60d3d32b98b	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-06dl-4402900000-6c7dd264f216657bde43	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	splash10-03dj-2019400000-cd574ed70007459d33f5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0561-7029100000-2030c34aa7329d743080	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00lr-9063000000-ae36df49f9f4e22619de	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0002900000-84dc1a515c6d0baf6f06	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0006900000-dbe04195cd42069da7cb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0f72-1019000000-47778f6c7ac16d06f738	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0000900000-8da6a37c1c523d28a4f2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0000900000-8da6a37c1c523d28a4f2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0bt9-0006900000-b93dfd97a4ea95ad507a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ika-0029500000-a4046934a330fd1d651d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ce9-9143300000-a406d1371a28674f7504	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a59-9310000000-3fcfc3ad9419c33970b0	Spectrum