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CHEBI:51078 - 13-sophorosyloxydocosanoate 6',6''-diacetate

ChEBI IDCHEBI:51078
ChEBI Name13-sophorosyloxydocosanoate 6',6''-diacetate
Stars
DefinitionA sophorolipid that is the diacetylated sophoroside of 13-hydroxydocosanoic acid. It is a major extracellular lipid.
Secondary ChEBI IDCHEBI:64625
Last Modified28 May 2012
SubmitterKirill Degtyarenko, paola
DownloadsMolfile
FormulaC38H68O15
Net Charge0
Average Mass764.947
Monoisotopic Mass764.45582
SMILESCCCCCCCCCC(CCCCCCCCCCCC(=O)O)O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C38H68O15/c1-4-5-6-7-11-14-17-20-27(21-18-15-12-9-8-10-13-16-19-22-30(41)42)50-38-36(34(46)32(44)29(52-38)24-49-26(3)40)53-37-35(47)33(45)31(43)28(51-37)23-48-25(2)39/h27-29,31-38,43-47H,4-24H2,1-3H3,(H,41,42)/t27?,28-,29-,31-,32-,33+,34+,35-,36-,37+,38-/m1/s1
InChIKeyLGIFCELMJBBHMO-SGQFWHNCSA-N
ChEBI Ontology
Outgoing Relation(s)
13-sophorosyloxydocosanoate 6',6''-diacetate (CHEBI:51078) is a sophorolipid (CHEBI:51075)
IUPAC Name 
13-{[6-O-acetyl-2-O-(6-O-acetyl-β-D-glucopyranosyl)-β-D-glucopyranosyl]oxy}docosanoic acid
Synonyms  Source
13-((2'-O β-D-glucopyranosyl β-D-glucopyranosyl)oxy)docosanoic acid 6',6''-diacetateChemIDplus
hydroxydocosanoic acid sophorosideChemIDplus
sophorosyloxydocosanoateChEBI
13-{[6-O-acetyl-2-O-(6-O-acetyl-β-D-glucopyranosyl)-β-D- glucopyranosyl]oxy}docosanoic acidChEBI
Manual XrefsDatabases
DIGLUCODIACETYL-DOCOSANOATEMetaCyc
LMFA13020003LIPID MAPS
Registry NumbersSources
Beilstein:1278868Beilstein
CAS:20246-59-7ChemIDplus
Citations