ContaminantDB: (3beta,4alpha,5alpha,23E)-4,14-Dimethyl-9,19-cycloergost-23-en-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 21:51:40 UTC

Update Date

2016-11-09 01:17:56 UTC

Accession Number

CHEM024688

Identification

Common Name

(3beta,4alpha,5alpha,23E)-4,14-Dimethyl-9,19-cycloergost-23-en-3-ol

Class

Small Molecule

Description

(3beta,4alpha,5alpha,23E)-4,14-Dimethyl-9,19-cycloergost-23-en-3-ol is found in cereals and cereal products. (3beta,4alpha,5alpha,23E)-4,14-Dimethyl-9,19-cycloergost-23-en-3-ol is isolated from olive oil and sweet corn (Zea mays

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(3b,4a,5a,23E)-4,14-Dimethyl-9,19-cycloergost-23-en-3-ol	Generator
(3Β,4α,5α,23E)-4,14-dimethyl-9,19-cycloergost-23-en-3-ol	Generator

Chemical Formula

C₃₀H₅₀O

Average Molecular Mass

426.717 g/mol

Monoisotopic Mass

426.386 g/mol

CAS Registry Number

77704-67-7

IUPAC Name

15-[(4E)-5,6-dimethylhept-4-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol

Traditional Name

15-[(4E)-5,6-dimethylhept-4-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-ol

SMILES

CC(C)C(\C)=C\CC(C)C1CCC2(C)C3CCC4C(C)C(O)CCC44CC34CCC12C

InChI Identifier

InChI=1S/C30H50O/c1-19(2)20(3)8-9-21(4)23-12-14-28(7)26-11-10-24-22(5)25(31)13-15-29(24)18-30(26,29)17-16-27(23,28)6/h8,19,21-26,31H,9-18H2,1-7H3/b20-8+

InChI Key

PAIRQWYDVRILJI-DNTJNYDQSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cycloartanols and derivatives

Direct Parent

Cycloartanols and derivatives

Alternative Parents

Substituents

Cycloartanol-skeleton
Triterpenoid
Cycloartane-skeleton
9b,19-cyclo-lanostane-skeleton
Hydroxysteroid
3-hydroxysteroid
Cyclic alcohol
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
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	3.8e-05 g/L	ALOGPS
logP	6.71	ALOGPS
logP	7.46	ChemAxon
logS	-7	ALOGPS
pKa (Strongest Acidic)	18.89	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	132.18 m³·mol⁻¹	ChemAxon
Polarizability	54.94 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	splash10-03dj-2029600000-62a0ea2950cacb0db9b1	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-001i-3012900000-de71328a9313b20c4976	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	splash10-056r-1003900000-69e9f626e66047a1db6e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05q9-7029400000-b413223acd8cde94828b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00lr-9077100000-0fa6bb65798fa9ad0aad	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0000900000-817582f8ad0c006ab84e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0000900000-9ef535aadab5594a65a0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-3009500000-7b1430144b5ca4c5bdc5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9101100000-091c4b0c69b4f38ee0c0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a5a-9120000000-4beab698ca2f9d4ab304	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05o3-9320000000-9ae1231a0a3a867cb3d5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0000900000-590c9e4adfdd12b64d93	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0000900000-590c9e4adfdd12b64d93	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05di-0001900000-15e762b307af2fe8d4cc	Spectrum