EMBL-EBI | Chemical Biology | ChEBI
Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search
CHEBI:191904 - GM4(d18:1/16:0)
| Formula | C51H94N2O16 |
| Net Charge | 0 |
| Average Mass | 991.311 |
| Monoisotopic Mass | 990.66033 |
| SMILES | CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[C@@H]1OC(CO)[C@H](O)[C@H](O[C@]2(C(=O)O)CC(O)[C@@H](NC(C)=O)C([C@H](O)[C@H](O)CO)O2)C1O)NC(=O)CCCCCCCCCCCCCCC |
| InChI | InChI=1S/C51H94N2O16/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-38(57)37(53-42(60)31-29-27-25-23-21-19-17-15-13-11-9-7-5-2)35-66-49-46(63)48(45(62)41(34-55)67-49)69-51(50(64)65)32-39(58)43(52-36(3)56)47(68-51)44(61)40(59)33-54/h28,30,37-41,43-49,54-55,57-59,61-63H,4-27,29,31-35H2,1-3H3,(H,52,56)(H,53,60)(H,64,65)/b30-28+/t37-,38+,39?,40+,41?,43+,44+,45-,46?,47?,48-,49+,51-/m0/s1 |
| InChIKey | PKLSFJOTJYLMTM-CGAFSULGSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Mus musculus (ncbitaxon:10090) | blood serum (BTO:0000133) | MetaboLights (MTBLS4638) |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| GM4(d18:1/16:0) (CHEBI:191904) is a ganglioside (CHEBI:28892) |
| IUPAC Name |
|---|
| (2S,5R)-5-acetamido-2-[(2R,4S,5S)-2-[(E,2S,3R)-2-(hexadecanoylamino)-3-hydroxyoctadec-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid |
| Manual Xrefs | Databases |
|---|---|
| 24848714 | ChemSpider |