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CHEBI:228788 - SHexCer 41:2;2O

ChEBI IDCHEBI:228788
ChEBI NameSHexCer 41:2;2O
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC47H89NO11S
Net Charge0
Average Mass876.292
Monoisotopic Mass875.61563
SMILESCCCCCCCCC/C=C/C(O)C(COC1OC(CO)C(O)C(OS(=O)(=O)O)C1O)NC(=O)CCCCCCCCCC/C=C\CCCCCCCCCCCCCC
InChIInChI=1S/C47H89NO11S/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-29-31-33-35-37-43(51)48-40(41(50)36-34-32-30-28-12-10-8-6-4-2)39-57-47-45(53)46(59-60(54,55)56)44(52)42(38-49)58-47/h21-22,34,36,40-42,44-47,49-50,52-53H,3-20,23-33,35,37-39H2,1-2H3,(H,48,51)(H,54,55,56)/b22-21-,36-34+
InChIKeyTWVRGMSSTFUBJB-SZHIUZGGSA-N
Species of MetaboliteComponentSourceComments
Homo sapiens (ncbitaxon:9606) urine (BTO:0001419) MetaboLights (MTBLS8662)
ChEBI Ontology
Outgoing Relation(s)
SHexCer 41:2;2O (CHEBI:228788) is a O-acyl carbohydrate (CHEBI:52782)
IUPAC Name 
[2-[(E)-2-[[(Z)-heptacos-12-enoyl]amino]-3-hydroxytetradec-4-enoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] hydrogen sulate