ContaminantDB: Ganglioside GD2 (d18:1/26:1(15Z))

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

Record Information

Version

1.0

Creation Date

2016-05-26 06:36:01 UTC

Update Date

2016-11-09 01:21:22 UTC

Accession Number

CHEM035791

Identification

Common Name

Ganglioside GD2 (d18:1/26:1(15Z))

Class

Small Molecule

Description

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₈₆H₁₅₂N₄O₃₄

Average Molecular Mass

1786.156 g/mol

Monoisotopic Mass

1785.029 g/mol

CAS Registry Number

Not Available

IUPAC Name

(2S,4S,5R)-2-{[(1S,2R)-1-[(3R,4S,6S)-6-carboxy-6-{[(2R,3S,4R,5R,6S)-3-{[(2S,3R,4R,5R,6R)-4,5-dihydroxy-3-[(1-hydroxyethylidene)amino]-6-(hydroxymethyl)oxan-2-yl]oxy}-6-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R,4E)-3-hydroxy-2-{[(17E)-1-hydroxyhexacos-17-en-1-ylidene]amino}octadec-4-en-1-yl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-5-hydroxy-2-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-3-[(1-hydroxyethylidene)amino]oxan-2-yl]-1,3-dihydroxypropan-2-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Traditional Name

SMILES

[H]\C(CCCCCCCC)=C(\[H])CCCCCCCCCCCCCCCC(O)=N[C@@]([H])(CO[C@]1([H])O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@]([H])(O[C@]3([H])O[C@]([H])(CO)[C@]([H])(O)[C@]([H])(O)[C@@]3([H])N=C(C)O)[C@]([H])(O[C@@]3(C[C@]([H])(O)[C@@]([H])(N=C(C)O)C([H])(O3)[C@]([H])(O)[C@@]([H])(CO)O[C@@]3(C[C@]([H])(O)[C@@]([H])(N=C(C)O)C([H])(O3)[C@]([H])(O)[C@]([H])(O)CO)C(O)=O)C(O)=O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O)[C@]([H])(O)C([H])=C([H])CCCCCCCCCCCCC

InChI Identifier

InChI=1S/C86H152N4O34/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-31-33-35-37-39-41-43-64(103)90-55(56(99)42-40-38-36-34-32-30-19-17-15-13-11-9-7-2)51-115-81-73(109)72(108)75(62(49-94)117-81)119-82-74(110)79(76(63(50-95)118-82)120-80-67(89-54(5)98)71(107)69(105)60(47-92)116-80)124-86(84(113)114)45-58(101)66(88-53(4)97)78(123-86)70(106)61(48-93)121-85(83(111)112)44-57(100)65(87-52(3)96)77(122-85)68(104)59(102)46-91/h20-21,40,42,55-63,65-82,91-95,99-102,104-110H,6-19,22-39,41,43-51H2,1-5H3,(H,87,96)(H,88,97)(H,89,98)(H,90,103)(H,111,112)(H,113,114)/b21-20+,42-40+/t55-,56+,57-,58-,59+,60+,61+,62+,63+,65+,66+,67+,68+,69-,70+,71+,72+,73+,74+,75+,76-,77?,78?,79+,80-,81+,82-,85+,86-/m0/s1

InChI Key

RHSKDGDJJLENTE-NZAPBFEJSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as glycosphingolipids. These are sphingolipids containing a saccharide moiety glycosidically attached to the sphingoid base. Although saccharide moieties are mostly O-glycosidically linked to the ceramide moiety, other sphingolipids with glycosidic bonds of other types (e.g. S-,C-, or N-type) has been reported.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Sphingolipids

Sub Class

Glycosphingolipids

Direct Parent

Glycosphingolipids

Alternative Parents

Substituents

Glycosphingolipid
Oligosaccharide
Neuraminic acid
N-acyl-alpha-hexosamine
Fatty acyl glycoside
C-glucuronide
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
C-glycosyl compound
Ketal
Fatty acyl
Pyran
Oxane
Dicarboxylic acid or derivatives
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Carboxylic acid
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	0.021 g/L	ALOGPS
logP	3.38	ALOGPS
logP	6.96	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	2.69	ChemAxon
pKa (Strongest Basic)	2.19	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	38	ChemAxon
Hydrogen Donor Count	22	ChemAxon
Polar Surface Area	620.94 Å²	ChemAxon
Rotatable Bond Count	63	ChemAxon
Refractivity	443.87 m³·mol⁻¹	ChemAxon
Polarizability	197.12 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Not Available

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

131750331

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Ganglioside GD2 (d18:1/26:1(15Z)) (CHEM035791)

Structure for CHEM035791: Ganglioside GD2 (d18:1/26:1(15Z))