ContaminantDB: 3-O-Sulfogalactosylceramide (d18:1/18:0)

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

Record Information

Version

1.0

Creation Date

2016-05-27 00:33:09 UTC

Update Date

2016-11-09 01:22:19 UTC

Accession Number

CHEM040777

Identification

Common Name

3-O-Sulfogalactosylceramide (d18:1/18:0)

Class

Small Molecule

Description

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-O-Sulphogalactosylceramide (D18:1/18:0)	Generator
3'-O-Sulphogalactosylceramide	HMDB
3-O-SulfO-beta-D-galactosylceramide	HMDB
3-O-SulfO-beta-delta-galactosylceramide	HMDB
3-O-Sulfogalactosylceramide	HMDB
Cerebroside 3-sulfate	HMDB
Cerebroside 3-sulphate	HMDB
Galactosylceramide-sulfate	HMDB
Galactosylceramide-sulphate	HMDB
Galactosylceramidesulfate	HMDB
Galactosylceramidesulphate	HMDB
N-[(1S,2R,3E)-2-Hydroxy-1-[[(3-O-sulfO-b-D-galactopyranosyl)oxy]methyl]-3-heptadecen-1-yl]-octadecanamide	HMDB
N-[(1S,2R,3E)-2-Hydroxy-1-[[(3-O-sulfO-beta-delta-galactopyranosyl)oxy]methyl]-3-heptadecen-1-yl]-octadecanamide	HMDB
Sulfatide	HMDB
Sulfatide (D18:1/18:0)	HMDB
[R-[R,s-(e)]]-N-[2-hydroxy-1-[[(3-O-sulfO-b-D-galactopyranosyl)oxy]methyl]-3-heptadecenyl]-octadecanamide	HMDB
[R-[R,s-(e)]]-N-[2-hydroxy-1-[[(3-O-sulfO-beta-delta-galactopyranosyl)oxy]methyl]-3-heptadecenyl]-octadecanamide	HMDB
(3'-SulphO)galbeta-cer(D18:1/18:0)	Generator

Chemical Formula

C₄₂H₈₁NO₁₁S

Average Molecular Mass

808.158 g/mol

Monoisotopic Mass

807.553 g/mol

CAS Registry Number

244215-65-4

IUPAC Name

[(2R,5S,6R)-3,5-dihydroxy-2-{[(2S,3R,4E)-3-hydroxy-2-octadecanamidooctadec-4-en-1-yl]oxy}-6-(hydroxymethyl)oxan-4-yl]oxidanesulfonic acid

Traditional Name

C18 sulfatide

SMILES

CCCCCCCCCCCCCCCCCC(=O)N[C@@]([H])(CO[C@@H]1O[C@H](CO)[C@H](O)C(OS(=O)(O)=O)C1O)[C@@](O)([H])\C=C\CCCCCCCCCCCCC

InChI Identifier

InChI=1S/C42H81NO11S/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-38(46)43-35(36(45)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2)34-52-42-40(48)41(54-55(49,50)51)39(47)37(33-44)53-42/h29,31,35-37,39-42,44-45,47-48H,3-28,30,32-34H2,1-2H3,(H,43,46)(H,49,50,51)/b31-29+/t35-,36+,37+,39-,40?,41?,42+/m0/s1

InChI Key

GQQZXRPXBDJABR-XMDONHODSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as sulfatides. These are an hydrogen sulfate esters of glycosphingolipids.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Sphingolipids

Sub Class

Glycosphingolipids

Direct Parent

Sulfatides

Alternative Parents

Substituents

Sulfoglycosphingolipid
Glycosyl-n-acylsphingosine
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Fatty amide
Monosaccharide
N-acyl-amine
Oxane
Fatty acyl
Sulfuric acid monoester
Sulfate-ester
Alkyl sulfate
Sulfuric acid ester
Organic sulfuric acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Organoheterocyclic compound
Carboxylic acid derivative
Acetal
Oxacycle
Organic oxide
Organic oxygen compound
Primary alcohol
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Alcohol
Organopnictogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Sulfoglycosphingolipids (sulfatides) (LMSP06020001 )

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	0.00078 g/L	ALOGPS
logP	5.14	ALOGPS
logP	7.99	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	-1.9	ChemAxon
pKa (Strongest Basic)	0.025	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	192.08 Å²	ChemAxon
Rotatable Bond Count	37	ChemAxon
Refractivity	217.38 m³·mol⁻¹	ChemAxon
Polarizability	97.91 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	0	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 (TMS_1_3) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-1100060490-722c079c68c93155aa67	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-3020090210-96e4ca04c5df6dbfc3f8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-9250020000-649d72757c5faff9f353	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0000000090-d6803c098a2aacd314fc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-2170030390-229eb9ea27524f5e5ab4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a5j-9232020000-3a334d97d83b470c4fd1	Spectrum