ContaminantDB: (3b,5a,22E,24S)-Stigmasta-7,22,25-trien-3-ol

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

Record Information

Version

1.0

Creation Date

2016-05-26 00:20:52 UTC

Update Date

2016-11-09 01:18:39 UTC

Accession Number

CHEM028282

Identification

Common Name

(3b,5a,22E,24S)-Stigmasta-7,22,25-trien-3-ol

Class

Small Molecule

Description

Constituent of Momordica charantia (bitter melon). (3b,5a,22E,24S)-Stigmasta-7,22,25-trien-3-ol is found in many foods, some of which are cucumber, bitter gourd, fruits, and watermelon.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(3b,5a,22E,24S)-Stigmasta-7,22,25-trien-3-ol	Generator
(3Β,5α,22E,24S)-stigmasta-7,22,25-trien-3-ol	Generator

Chemical Formula

C₂₉H₄₆O

Average Molecular Mass

410.675 g/mol

Monoisotopic Mass

410.355 g/mol

CAS Registry Number

34991-42-9

IUPAC Name

14-[(3E)-5-ethyl-6-methylhepta-3,6-dien-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol

Traditional Name

14-[(3E)-5-ethyl-6-methylhepta-3,6-dien-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-9-en-5-ol

SMILES

CCC(\C=C\C(C)C1CCC2C3=CCC4CC(O)CCC4(C)C3CCC12C)C(C)=C

InChI Identifier

InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-9,11,20-23,25-27,30H,2,7,10,12-18H2,1,3-6H3/b9-8+

InChI Key

IMWBKGMKWXIXEQ-CMDGGOBGSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as stigmastanes and derivatives. These are sterol lipids with a structure based on the stigmastane skeleton, which consists of a cholestane moiety bearing an ethyl group at the carbon atom C24.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Stigmastanes and derivatives

Direct Parent

Stigmastanes and derivatives

Alternative Parents

Not Available

Substituents

Not Available

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	0.00015 g/L	ALOGPS
logP	7.58	ALOGPS
logP	7.13	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	18.36	ChemAxon
pKa (Strongest Basic)	-1.3	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	5	ChemAxon
Refractivity	130.66 m³·mol⁻¹	ChemAxon
Polarizability	51.99 Å³	ChemAxon
Number of Rings	4	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	splash10-001j-1019000000-02f584ce05c968392706	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0uxr-3103900000-a752ccb4ad80c5a8549d	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	splash10-01ox-2019400000-1e8a1341483c35339b41	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01oy-9158100000-3965f91b0639af0cbf73	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0005-8295000000-91e3ed6b67ea0bc30d09	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0002900000-aae9b55c2bc41f820d19	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0005900000-422199b09d169477d322	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-3019000000-c1b3f007fdb5d030e955	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03xr-5249800000-70eb73c7a987ccd6e648	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0m33-9147100000-d2118579b8c664687885	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-057m-9520000000-f3751d188fd509f96df3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0000900000-84eae2c8ad8ccafd7741	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0001900000-72cd4cab46ad7503879e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-1019300000-6dd1c854da7311ca4277	Spectrum