ContaminantDB: (3beta,5alpha,6alpha,7beta,22E,24R)-5,6-Epoxyergosta-8(14),22-diene-3,7-diol

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

Record Information

Version

1.0

Creation Date

2016-05-25 23:33:03 UTC

Update Date

2016-11-09 01:18:24 UTC

Accession Number

CHEM027177

Identification

Common Name

(3beta,5alpha,6alpha,7beta,22E,24R)-5,6-Epoxyergosta-8(14),22-diene-3,7-diol

Class

Small Molecule

Description

(3beta,5alpha,6alpha,7beta,22E,24R)-5,6-Epoxyergosta-8(14),22-diene-3,7-diol is found in mushrooms. (3beta,5alpha,6alpha,7beta,22E,24R)-5,6-Epoxyergosta-8(14),22-diene-3,7-diol is a constituent of Grifola frondosa (maitake).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(3b,5a,6a,7b,22E,24R)-5,6-Epoxyergosta-8(14),22-diene-3,7-diol	Generator
(3Β,5α,6α,7β,22E,24R)-5,6-epoxyergosta-8(14),22-diene-3,7-diol	Generator

Chemical Formula

C₂₈H₄₄O₃

Average Molecular Mass

428.647 g/mol

Monoisotopic Mass

428.329 g/mol

CAS Registry Number

Not Available

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-11-ene-5,10-diol

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-11-ene-5,10-diol

SMILES

CC(C)C(C)\C=C\C(C)C1CCC2=C3C(O)C4OC44CC(O)CCC4(C)C3CCC12C

InChI Identifier

InChI=1S/C28H44O3/c1-16(2)17(3)7-8-18(4)20-9-10-21-23-22(12-13-26(20,21)5)27(6)14-11-19(29)15-28(27)25(31-28)24(23)30/h7-8,16-20,22,24-25,29-30H,9-15H2,1-6H3/b8-7+

InChI Key

MEIJIKXWOMTKCH-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
5,6-epoxysteroid
Oxepane
Cyclic alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Ether
Oxirane
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
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	0.0049 g/L	ALOGPS
logP	4.98	ALOGPS
logP	4.93	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	13.49	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	52.99 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	126.56 m³·mol⁻¹	ChemAxon
Polarizability	51.26 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	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	splash10-0nmr-2193500000-c7a1dfcc51a4c8fdf3b6	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-0a4i-6213190000-9204b5bafe7750d4ec01	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	splash10-03fr-1003900000-54b7e595fcf3f386938b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01u0-9037400000-9c481ec05e0e3cc2cc37	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-9223100000-896c84bf1a08411bf6cc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0000900000-a9815f0d3d8892695b47	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-056r-0001900000-b5d54869bfdb2c9ea3e4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-02t9-2009200000-75ab625b14a57d57da67	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0005900000-55f2053f0a5c9d1cfd26	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a7i-9124400000-b1efaa1039200098358f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a59-9121000000-3a63e23173010b2f5102	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0000900000-a509d4af6bebc9e05806	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0000900000-a509d4af6bebc9e05806	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-0002900000-dd5b4e103369ab3c6119	Spectrum