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

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name 13-sophorosyloxydocosanoate 6',6''-diacetate
ChEBI ID CHEBI:51078
Definition A sophorolipid that is the diacetylated sophoroside of 13-hydroxydocosanoic acid. It is a major extracellular lipid.
Stars This entity has been manually annotated by the ChEBI Team.
Submitter Paola Roncaglia
Secondary ChEBI IDs CHEBI:64625
Supplier Information
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Formula C38H68O15
Net Charge 0
Average Mass 764.93752
Monoisotopic Mass 764.45582
InChI InChI=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
InChIKey LGIFCELMJBBHMO-SGQFWHNCSA-N
SMILES CCCCCCCCCC(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
ChEBI Ontology
Outgoing 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 Sources
13-((2'-O β-D-glucopyranosyl β-D-glucopyranosyl)oxy)docosanoic acid 6',6''-diacetate ChemIDplus
13-{[6-O-acetyl-2-O-(6-O-acetyl-β-D-glucopyranosyl)-β-D- glucopyranosyl]oxy}docosanoic acid ChEBI
hydroxydocosanoic acid sophoroside ChemIDplus
sophorosyloxydocosanoate ChEBI
Manual Xrefs Databases
DIGLUCODIACETYL-DOCOSANOATE MetaCyc
LMFA13020003 LIPID MAPS
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Registry Numbers Types Sources
1278868 Beilstein Registry Number Beilstein
20246-59-7 CAS Registry Number ChemIDplus
Citations Waiting for Citations Types Sources
422563 PubMed citation Europe PMC
6213610 PubMed citation Europe PMC
Last Modified
28 May 2012