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CHEBI:220868 - 2-(3-acyloxy-7,13-dihydroxyoctadecanoyl)aminoethanesulfonicacid

ChEBI IDCHEBI:220868
ChEBI Name2-(3-acyloxy-7,13-dihydroxyoctadecanoyl)aminoethanesulfonicacid
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC25H49NO8S
Net Charge0
Average Mass523.733
Monoisotopic Mass523.31789
SMILESCCCCC[C@H](O)CCCCC[C@@H](O)CCC[C@H](CC(=O)NCCS(=O)(=O)O)OC(=O)CCCC
InChIInChI=1S/C25H49NO8S/c1-3-5-8-12-21(27)13-9-7-10-14-22(28)15-11-16-23(34-25(30)17-6-4-2)20-24(29)26-18-19-35(31,32)33/h21-23,27-28H,3-20H2,1-2H3,(H,26,29)(H,31,32,33)/t21-,22+,23+/m0/s1
InChIKeyAEJZIKZXBSQAGG-YTFSRNRJSA-N
ChEBI Ontology
Outgoing Relation(s)
2-(3-acyloxy-7,13-dihydroxyoctadecanoyl)aminoethanesulfonicacid (CHEBI:220868) is a fatty acid ester (CHEBI:35748)
IUPAC Name 
2-[[(3R,7R,13S)-7,13-dihydroxy-3-pentanoyloxyoctadecanoyl]amino]ethanesulonic acid
Manual XrefsDatabases
78439936ChemSpider