Livestock Metabolome Database: Showing metabocard for Androsterone 3-sulphate (LMDB01007)

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-08-06 05:39:13 UTC

Update Date

2016-08-06 20:10:46 UTC

Lmdb

LMDB01007

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Androsterone 3-sulphate

Description

Androsterone sulfate, also known as andros-S, belongs to the class of organic compounds known as sulfated steroids. These are sterol lipids containing a sulfate group attached to the steroid skeleton. Androsterone sulfate is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3alpha-Hydroxy-5alpha-androstan-17-one 3-sulfate	ChEBI
5alpha-Androstane-3alpha-ol-17-one sulfate	ChEBI
3a-Hydroxy-5a-androstan-17-one 3-sulfate	Generator
3a-Hydroxy-5a-androstan-17-one 3-sulfuric acid	Generator
3a-Hydroxy-5a-androstan-17-one 3-sulphate	Generator
3a-Hydroxy-5a-androstan-17-one 3-sulphuric acid	Generator
3alpha-Hydroxy-5alpha-androstan-17-one 3-sulfuric acid	Generator
3alpha-Hydroxy-5alpha-androstan-17-one 3-sulphate	Generator
3alpha-Hydroxy-5alpha-androstan-17-one 3-sulphuric acid	Generator
3Α-hydroxy-5α-androstan-17-one 3-sulfate	Generator
3Α-hydroxy-5α-androstan-17-one 3-sulfuric acid	Generator
3Α-hydroxy-5α-androstan-17-one 3-sulphate	Generator
3Α-hydroxy-5α-androstan-17-one 3-sulphuric acid	Generator
5a-Androstane-3a-ol-17-one sulfate	Generator
5a-Androstane-3a-ol-17-one sulfuric acid	Generator
5a-Androstane-3a-ol-17-one sulphate	Generator
5a-Androstane-3a-ol-17-one sulphuric acid	Generator
5alpha-Androstane-3alpha-ol-17-one sulfuric acid	Generator
5alpha-Androstane-3alpha-ol-17-one sulphate	Generator
5alpha-Androstane-3alpha-ol-17-one sulphuric acid	Generator
5Α-androstane-3α-ol-17-one sulfate	Generator
5Α-androstane-3α-ol-17-one sulfuric acid	Generator
5Α-androstane-3α-ol-17-one sulphate	Generator
5Α-androstane-3α-ol-17-one sulphuric acid	Generator
Androsterone sulfuric acid	Generator
Androsterone sulphate	Generator
Androsterone sulphuric acid	Generator
3alpha-Sulfate-5alpha-androstan-17-one	HMDB
5alpha-Androsterone sulfate	HMDB
5alpha-Androsterone sulphate	HMDB
Andros-S	HMDB
Androsterone 3alpha-sulfate	HMDB
Androsterone 3alpha-sulphate	HMDB
Androsterone monosulfate	HMDB
Androsterone monosulphate	HMDB
Androsterone sulfate, (3alpha,5beta)-isomer	HMDB
Androsterone sulfate, (3beta,5alpha)-isomer	HMDB
Androsterone sulfate, (3beta,5beta)-isomer	HMDB
Androsterone sulfate, sodium salt	HMDB
Androsterone sulfate, sodium salt, (3alpha,5beta)-isomer	HMDB
Androsterone sulfate, sodium salt, (3beta,5alpha)-isomer	HMDB
Epiandrosterone sulfate	HMDB
Androsterone sulfate	MeSH

Chemical Formula

C₁₉H₃₀O₅S

Average Molecular Weight

370.504

Monoisotopic Molecular Weight

370.18139476

IUPAC Name

[(1S,2S,5R,7S,10R,11S,15S)-2,15-dimethyl-14-oxotetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-5-yl]oxidanesulfonic acid

Traditional Name

dheas

CAS Registry Number

Not Available

SMILES

[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@@]2([H])C[C@@H](CC[C@]12C)OS(O)(=O)=O

InChI Identifier

InChI=1S/C19H30O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h12-16H,3-11H2,1-2H3,(H,21,22,23)/t12-,13+,14-,15-,16-,18-,19-/m0/s1

InChI Key

ZMITXKRGXGRMKS-HLUDHZFRSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as sulfated steroids. These are sterol lipids containing a sulfate group attached to the steroid skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Sulfated steroids

Direct Parent

Sulfated steroids

Alternative Parents

Substituents

Sulfated steroid skeleton
Androstane-skeleton
17-oxosteroid
Oxosteroid
Sulfuric acid ester
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Organic sulfuric acid or derivatives
Ketone
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organic oxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

steroid sulfate (CHEBI:83037 )
17-oxo steroid (CHEBI:83037 )
androstanoid (CHEBI:83037 )
Sulfates (LMST05020001 )

Ontology

Status

Detected but not Quantified

Origin

Not Available

Biofunction

Not Available

Application

Not Available

Cellular locations

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.45	ALOGPS
logP	3.82	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	-1.3	ChemAxon
pKa (Strongest Basic)	-7.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	80.67 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	93.8 m³·mol⁻¹	ChemAxon
Polarizability	40.01 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-0198000000-4c5a7a41e009f264e2de	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	splash10-00di-0049000000-bebc98c547fc3453b68a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0091000000-bcf45b9068c011eeccc9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0lxt-4592000000-35783b6b3e3984a95594	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0029000000-0159b1c3007356200d05	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-1092000000-8a8f3a15b4b976801efb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00ei-6090000000-e541f7c26cb75cbe027c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0009000000-0295bc1386cdfbdd92bf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-1009000000-4b958c48d4c246f8639b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9005000000-ccff0fd3b8b51e423206	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0019000000-ed6f6b38f66a512fd98c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0fk9-0292000000-16d0ae2e88a442fd375b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052b-3920000000-49e4315f36f0eafbe6ca	Spectrum

Biological Properties

Cellular Locations

Not Available

Biofluid Locations and Tissue Locations

Urine

Concentrations

Biofluid	Status	Value	Condition	Species	Reference	Details
Urine	Detected but not Quantified	Not Applicable	Not Available	Bovine	21742123	details

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0002759

FooDB ID

FDB023062

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

3559

PDB ID

Not Available

Wikipedia Link

Chemspider ID

ChEBI ID

PubChem Compound ID

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Androsterone 3-sulphate (LMDB01007)

Structure for LMDB01007 (Androsterone 3-sulphate)