ContaminantDB: Cyclostenol

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

Record Information

Version

1.0

Creation Date

2016-05-26 00:28:11 UTC

Update Date

2016-11-09 01:18:41 UTC

Accession Number

CHEM028453

Identification

Common Name

Cyclostenol

Class

Small Molecule

Description

Cyclostenol is found in fruits. Cyclostenol is a constituent of Stenocereus thurberi (organ pipe cactus)

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
14a-Methyl-9,19-cyclo-5a,9b-cholestane-3b,6a-diol	HMDB

Chemical Formula

C₂₈H₄₈O₂

Average Molecular Mass

416.680 g/mol

Monoisotopic Mass

416.365 g/mol

CAS Registry Number

84765-67-3

IUPAC Name

12,16-dimethyl-15-(6-methylheptan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-6,9-diol

Traditional Name

12,16-dimethyl-15-(6-methylheptan-2-yl)pentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-6,9-diol

SMILES

CC(C)CCCC(C)C1CCC2(C)C3CC(O)C4CC(O)CCC44CC34CCC12C

InChI Identifier

InChI=1S/C28H48O2/c1-18(2)7-6-8-19(3)21-10-11-26(5)24-16-23(30)22-15-20(29)9-12-27(22)17-28(24,27)14-13-25(21,26)4/h18-24,29-30H,6-17H2,1-5H3

InChI Key

YYVUMXYSCXRWIL-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 6-hydroxysteroids. These are steroids carrying a hydroxyl group at the 6-position of the steroid backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Hydroxysteroids

Direct Parent

6-hydroxysteroids

Alternative Parents

Substituents

6-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	0.00018 g/L	ALOGPS
logP	5.76	ALOGPS
logP	5.9	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	14.75	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	123.91 m³·mol⁻¹	ChemAxon
Polarizability	52.74 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	splash10-0udi-2019200000-e385bb5e62a6dbba32eb	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-002b-7110590000-93e241946d6baba7a985	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	splash10-00kb-0009200000-e947f7eb6c89fb4f7a65	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000t-3029100000-f5433978f94a44939675	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-6349000000-701a4cf53f638ebc173f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0003900000-4f2944c830d6dde56473	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014j-0009800000-c7a22ba59233455186f8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001j-2009000000-397db2d96e2cf6dc724d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-6211900000-d32e64516b6ab0b2e7b9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ldu-9240100000-ea262b44c0e8853b72e8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9631200000-b3fcf6d98a8675c27a4f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0000900000-a74b65a822c3cc7625b7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0000900000-a74b65a822c3cc7625b7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-0002900000-61c4620562f68281c82d	Spectrum