ContaminantDB: (3beta,5alpha)-3-Hydroxypregn-16-en-20-one

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

Record Information

Version

1.0

Creation Date

2016-05-26 00:26:55 UTC

Update Date

2016-11-09 01:18:41 UTC

Accession Number

CHEM028421

Identification

Common Name

(3beta,5alpha)-3-Hydroxypregn-16-en-20-one

Class

Small Molecule

Description

Isolated from Lycopersicon esculentum (tomato). (3beta,5alpha)-3-Hydroxypregn-16-en-20-one is found in garden tomato.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(3b,5a)-3-Hydroxypregn-16-en-20-one	Generator
(3Β,5α)-3-hydroxypregn-16-en-20-one	Generator
16-Pregnenolone	HMDB
16-Pregnolone	HMDB
3-Hydroxy-(3beta,5alpha)-pregn-16-en-20-one	HMDB
3beta-Hydroxy-5alpha-pregn-16-en-20-one	HMDB
16-Pregnolone, (3alpha,5beta)-isomer	HMDB
3 beta-Hydroxy-5 alpha-pregn-16-en-20-one	HMDB
16-Pregnolone, (3alpha,5alpha)-isomer	HMDB

Chemical Formula

C₂₁H₃₂O₂

Average Molecular Mass

316.478 g/mol

Monoisotopic Mass

316.240 g/mol

CAS Registry Number

566-61-0

IUPAC Name

1-{5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-13-en-14-yl}ethan-1-one

Traditional Name

1-{5-hydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-13-en-14-yl}ethanone

SMILES

CC(=O)C1=CCC2C3CCC4CC(O)CCC4(C)C3CCC12C

InChI Identifier

InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h6,14-16,18-19,23H,4-5,7-12H2,1-3H3

InChI Key

SFXPZLCQRZASKK-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 20-oxosteroids. These are steroid derivatives carrying a C=O group at the 20-position of the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Oxosteroids

Direct Parent

20-oxosteroids

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	0.0057 g/L	ALOGPS
logP	4.49	ALOGPS
logP	3.84	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	18.3	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	93.78 m³·mol⁻¹	ChemAxon
Polarizability	38.29 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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	splash10-0zmr-0292000000-e8fd6b8a885717bb6e45	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00di-3359000000-62f458f6522326600475	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	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-0095000000-9de4ee98242208469b32	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05mk-0291000000-7139d698df402fdcc129	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fbl-1190000000-bad0d72df1d5b721720c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0039000000-4cb95f8aa549e665405e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01b9-0095000000-de0329b0b677a43e5d3a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0aba-0090000000-08514e19fecb39253f52	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0039000000-d28a0d8d5e4a9cb39041	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00or-1943000000-42e17fba33daa3c529e1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4m-6910000000-18d999b21df1a5326adc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0009000000-be6e06313d0abca8e664	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0039000000-3a3ad7c1d6c7db35a821	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-015i-0096000000-55cc90d49b75211a2ded	Spectrum