Record Information |
---|
Version | 1.0 |
---|
Creation Date | 2016-05-26 21:48:03 UTC |
---|
Update Date | 2016-11-09 01:22:17 UTC |
---|
Accession Number | CHEM040582 |
---|
Identification |
---|
Common Name | Ganglioside GM3 (d18:0/16:0) |
---|
Class | Small Molecule |
---|
Description | |
---|
Contaminant Sources | |
---|
Contaminant Type | Not Available |
---|
Chemical Structure | |
---|
Synonyms | Value | Source |
---|
(2S,4S,5R)-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-4,5-dihydroxy-6-{[(2S,3R)-3-hydroxy-2-[(1-hydroxyhexadecylidene)amino]octadecyl]oxy}-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-5-[(1-hydroxyethylidene)amino]-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylate | Generator, HMDB |
|
---|
Chemical Formula | C57H106N2O21 |
---|
Average Molecular Mass | 1155.452 g/mol |
---|
Monoisotopic Mass | 1154.729 g/mol |
---|
CAS Registry Number | Not Available |
---|
IUPAC Name | (2S,4S,5R)-5-acetamido-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R)-2-hexadecanamido-3-hydroxyoctadecyl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid |
---|
Traditional Name | (2S,4S,5R)-5-acetamido-2-{[(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6R)-6-{[(2S,3R)-2-hexadecanamido-3-hydroxyoctadecyl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy}-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid |
---|
SMILES | CCCCCCCCCCCCCCC[C@@H](O)[C@H](CO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)C(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)[C@H](O)[C@H]1O)NC(=O)CCCCCCCCCCCCCCC |
---|
InChI Identifier | InChI=1S/C57H106N2O21/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-39(64)38(59-44(67)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)36-75-54-49(71)48(70)51(43(35-62)77-54)78-55-50(72)53(47(69)42(34-61)76-55)80-57(56(73)74)32-40(65)45(58-37(3)63)52(79-57)46(68)41(66)33-60/h38-43,45-55,60-62,64-66,68-72H,4-36H2,1-3H3,(H,58,63)(H,59,67)(H,73,74)/t38-,39+,40-,41+,42+,43+,45+,46+,47-,48+,49+,50+,51+,52?,53-,54+,55-,57-/m0/s1 |
---|
InChI Key | RBTPLAKLLKHEMT-LFOAMVHVSA-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
- N-acylneuraminic acid
- N-acylneuraminic acid or derivatives
- Neuraminic acid
- Fatty acyl glycoside
- C-glucuronide
- Alkyl glycoside
- Glycosyl compound
- C-glycosyl compound
- O-glycosyl compound
- Ketal
- Fatty amide
- Fatty acyl
- Pyran
- N-acyl-amine
- Oxane
- Acetamide
- Carboxamide group
- Secondary carboxylic acid amide
- Secondary alcohol
- Acetal
- Carboxylic acid derivative
- Carboxylic acid
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Polyol
- Hydrocarbon derivative
- Alcohol
- Organic oxide
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Primary alcohol
- Carbonyl group
- Organooxygen compound
- Organonitrogen compound
- 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 | |
---|
Spectra |
---|
Spectra | Spectrum Type | Description | Splash Key | View |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udr-9740000100-d849ea69f29ea5f673ba | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0kai-8890403010-ab2b56684fed5b2e8b66 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-052f-9771341210-d86e056f49201b02b703 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0zmr-1910450000-5eed673a2668f5c01f07 | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0fl0-1511945100-702c81170683bfc2b77d | Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4l-9510210000-a0f1181f5585b00bda68 | Spectrum |
|
---|
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 | HMDB0011915 |
---|
FooDB ID | FDB028584 |
---|
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 | 35032230 |
---|
ChEBI ID | Not Available |
---|
PubChem Compound ID | 53481191 |
---|
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 |
---|