ContaminantDB: (3beta,5alpha,6beta,9alpha,22E,24R)-5,9-Epidioxyergosta-7,22-diene-3,6-diol

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

Record Information

Version

1.0

Creation Date

2016-05-26 03:18:13 UTC

Update Date

2016-11-09 01:19:26 UTC

Accession Number

CHEM032315

Identification

Common Name

(3beta,5alpha,6beta,9alpha,22E,24R)-5,9-Epidioxyergosta-7,22-diene-3,6-diol

Class

Small Molecule

Description

(3beta,5alpha,6beta,9alpha,22E,24R)-5,9-Epidioxyergosta-7,22-diene-3,6-diol is found in mushrooms. (3beta,5alpha,6beta,9alpha,22E,24R)-5,9-Epidioxyergosta-7,22-diene-3,6-diol is a constituent of Tricholoma matsutake (matsutake) and Lepista nuda (wood blewit).

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(3b,5a,6b,9a,22E,24R)-5,9-Epidioxyergosta-7,22-diene-3,6-diol	Generator
(3Β,5α,6β,9α,22E,24R)-5,9-epidioxyergosta-7,22-diene-3,6-diol	Generator
(-)-5alpha,9alpha-Epidioxy-(22E)-ergosta-7,22-diene-3beta,6beta-diol	HMDB
5alpha,9alpha-Epidioxy-(22E)-ergosta-7,22-diene-3beta,6beta-diol	HMDB

Chemical Formula

C₂₈H₄₄O₄

Average Molecular Mass

444.647 g/mol

Monoisotopic Mass

444.324 g/mol

CAS Registry Number

348611-57-4

IUPAC Name

8-[(3E)-5,6-dimethylhept-3-en-2-yl]-9,13-dimethyl-18,19-dioxapentacyclo[10.5.2.0¹,¹³.0⁴,¹².0⁵,⁹]nonadec-3-ene-2,16-diol

Traditional Name

8-[(3E)-5,6-dimethylhept-3-en-2-yl]-9,13-dimethyl-18,19-dioxapentacyclo[10.5.2.0¹,¹³.0⁴,¹².0⁵,⁹]nonadec-3-ene-2,16-diol

SMILES

CC(C)C(C)\C=C\C(C)C1CCC2C3=CC(O)C45CC(O)CCC4(C)C3(CCC12C)OO5

InChI Identifier

InChI=1S/C28H44O4/c1-17(2)18(3)7-8-19(4)21-9-10-22-23-15-24(30)28-16-20(29)11-12-26(28,6)27(23,31-32-28)14-13-25(21,22)5/h7-8,15,17-22,24,29-30H,9-14,16H2,1-6H3/b8-7+

InChI Key

XCRHWCBOUDKLGM-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
Cyclic alcohol
Ortho-dioxolane
Dialkyl peroxide
Secondary alcohol
Oxacycle
Organoheterocyclic compound
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	0.0018 g/L	ALOGPS
logP	4.96	ALOGPS
logP	5.23	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	13.45	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	58.92 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	127.92 m³·mol⁻¹	ChemAxon
Polarizability	52.46 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	splash10-0fvi-3002900000-4f38992e17775741251c	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-00di-2100290000-5ee82c9853a7eb9bc348	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	splash10-004j-1002900000-0cb7a420b02c4c629d86	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0569-9027700000-f72e6a521d435ed7063a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00lr-9412100000-9ed2b17eac6a3a4caf0c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0000900000-4359eca1c3a8cf2bb086	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0001900000-becf720b2b48c1b964d6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0h10-2009300000-86e581d642b29cf0a97a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0000900000-4a1a4016cf02e8b45f39	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0000900000-4a1a4016cf02e8b45f39	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-0004900000-33bbdec07bc90bcd9b03	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0002900000-ea35add8288a6a1aad61	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9106200000-20696ee0e8beafad0992	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-053u-9102100000-383c2eff59209f24158f	Spectrum