Bovine Metabolome Database: Showing metabocard for Dodecyl sulfate (BMDB0109736)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2020-05-06 19:44:38 UTC

Update Date

2020-05-07 14:44:58 UTC

BMDB ID

BMDB0109736

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Dodecyl sulfate

Description

Dodecyl sulfate, also known as lauryl sulfate, belongs to the class of organic compounds known as sulfuric acid monoesters. These are organic compounds containing the sulfuric acid monoester functional group, with the generic structure ROS(O)(=O)=O, (R=organyl group). Dodecyl sulfate is an extremely strong acidic compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Lauryl sulfuric acid	ChEBI
Monododecyl hydrogen sulfate	ChEBI
Sulfuric acid, monododecyl ester	ChEBI
Lauryl sulfate	Generator
Lauryl sulphate	Generator
Lauryl sulphuric acid	Generator
Monododecyl hydrogen sulfuric acid	Generator
Monododecyl hydrogen sulphate	Generator
Monododecyl hydrogen sulphuric acid	Generator
Sulfate, monododecyl ester	Generator
Sulphate, monododecyl ester	Generator
Sulphuric acid, monododecyl ester	Generator
Dodecyl sulfuric acid	Generator
Dodecyl sulphate	Generator
Dodecyl sulphuric acid	Generator
Ammonium dodecyl sulfate	MeSH
Ammonium lauryl sulfate	MeSH
Dodecyl sulfate, ammonium salt	MeSH
Dodecyl sulfate, calcium salt	MeSH
Dodecyl sulfate, magnesium salt	MeSH
Dodecyl sulfate, silver (+1) salt	MeSH
Lithium dodecyl sulfate	MeSH
Potassium dodecyl sulfate	MeSH
Dodecyl sulfate, cobalt (+2) salt	MeSH
Dodecyl sulfate, lithium salt	MeSH
Dodecyl sulfate, potassium salt	MeSH
Dodecyl sulfate, zinc salt (2:1)	MeSH
Magnesium dodecyl sulfate	MeSH
Dodecyl sulfate, magnesium, sodium salt (4:1:2)	MeSH
Dodecyl sulfate, manganese (+2) salt	MeSH
Dodecyl sulfate, nickel (+2) salt	MeSH
Dodecyl sulfate, rubidium salt	MeSH
Dodecyl sulfate, strontium salt	MeSH
Dodecyl sulfate, thallium (+1) salt	MeSH
Lithium lauryl sulfate	MeSH
Dodecyl sulfate, barium salt	MeSH
Dodecyl sulfate, cadmium salt	MeSH
Dodecyl sulfate, cesium salt	MeSH
Dodecyl sulfate, copper (+2) salt	MeSH
Dodecyl sulfate, lead (+2) salt	MeSH
Dodecyl sulfate, manganese salt	MeSH
Laurylsulfate	MeSH
Magnesium lauryl sulfate	MeSH
DODECYL sulfATE	ChEBI
Dodecyl hydrogen sulfuric acid	Generator
Dodecyl hydrogen sulphate	Generator
Dodecyl hydrogen sulphuric acid	Generator

Chemical Formula

C₁₂H₂₆O₄S

Average Molecular Weight

266.397

Monoisotopic Molecular Weight

266.15518001

IUPAC Name

(dodecyloxy)sulfonic acid

Traditional Name

N-dodecyl sulfate

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCOS(O)(=O)=O

InChI Identifier

InChI=1S/C12H26O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H,13,14,15)

InChI Key

MOTZDAYCYVMXPC-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as sulfuric acid monoesters. These are organic compounds containing the sulfuric acid monoester functional group, with the generic structure ROS(O)(=O)=O, (R=organyl group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfuric acids and derivatives

Sub Class

Sulfuric acid esters

Direct Parent

Sulfuric acid monoesters

Alternative Parents

Substituents

Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

alkyl sulfate (CHEBI:45599 )

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	1.77	ALOGPS
logP	4.42	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	-1.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	68.93 m³·mol⁻¹	ChemAxon
Polarizability	31.5 Å³	ChemAxon
Number of Rings	0	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
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-7910000000-4348e8fc54dac193b2be	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - DI-ESI-qTof , Negative	splash10-014i-0950000000-6709f48f66c2729b3d4b	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-014i-0090000000-4958309b57fc476b3a45	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-014i-2090000000-58e2a275a00d7579a9a2	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-1690000000-7b90de9db5e641f6c78b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-3900000000-2827b7c659716a809df8	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9300000000-67079e963354828155fb	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-1190000000-81a4d723a4a3f1488b32	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014j-9880000000-3a5548e240da7a37790f	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001j-9400000000-552ec0acb1c495fc0e68	View in MoNA

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Liver

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Liver	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	PMID: 31867104	details

Abnormal Concentrations

Not Available

External Links

HMDB ID

HMDB0168125

DrugBank ID

DB03967

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

8778

PDB ID

Not Available

ChEBI ID

45599

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Dodecyl sulfate (BMDB0109736)

Structure for BMDB0109736 (Dodecyl sulfate)