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CHEBI:62113 - 3-O-hydroxyphthioceranoyl-2-O-palmitoyl-2'-O-sulfo-α,α-trehalose

ChEBI IDCHEBI:62113
ChEBI Name3-O-hydroxyphthioceranoyl-2-O-palmitoyl-2'-O-sulfo-α,α-trehalose
Stars
ASCII Name3-O-hydroxyphthioceranoyl-2-O-palmitoyl-2'-O-sulfo-alpha,alpha-trehalose
DefinitionA sulfoglycolipid in which α,α-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with a hydroxyphthioceranoic acid (an octamethyl-branched dextrogyre C32 long chain where the stereochemistry at all methyl branches is L).
Last Modified6 July 2011
SubmitterMarcus Ennis
DownloadsMolfile
FormulaC68H130O17S
Net Charge0
Average Mass1251.838
Monoisotopic Mass1250.90287
SMILESCCCCCCCCCCCCCCCC(=O)O[C@H]1[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(=O)(=O)O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C[C@@H](C)C(O)CCCCCCCCCCCCCCC
InChIInChI=1S/C68H130O17S/c1-11-13-15-17-19-21-23-25-27-29-31-33-35-37-56(71)54(9)44-52(7)42-50(5)40-48(3)39-49(4)41-51(6)43-53(8)45-55(10)66(76)83-63-61(74)58(47-70)81-68(84-67-64(85-86(77,78)79)62(75)60(73)57(46-69)80-67)65(63)82-59(72)38-36-34-32-30-28-26-24-22-20-18-16-14-12-2/h48-58,60-65,67-71,73-75H,11-47H2,1-10H3,(H,77,78,79)/t48-,49+,50-,51+,52-,53+,54-,55+,56?,57-,58-,60-,61-,62+,63+,64-,65-,67-,68-/m1/s1
InChIKeyJFLBEYZSJQKXCL-FOTLIKEISA-N
ChEBI Ontology
Outgoing Relation(s)
3-O-hydroxyphthioceranoyl-2-O-palmitoyl-2'-O-sulfo-α,α-trehalose (CHEBI:62113) has functional parent α,α-trehalose (CHEBI:16551)
3-O-hydroxyphthioceranoyl-2-O-palmitoyl-2'-O-sulfo-α,α-trehalose (CHEBI:62113) is a polyacyl α,α-trehalose derivative (CHEBI:62552)
3-O-hydroxyphthioceranoyl-2-O-palmitoyl-2'-O-sulfo-α,α-trehalose (CHEBI:62113) is a sulfoglycolipid (CHEBI:26829)
IUPAC Name 
3-O-[(2S,4S,6S,8S,10R,12R,14R,16R)-17-hydroxy-2,4,6,8,10,12,14,16-octamethyldotriacontanoyl]-2-O-palmitoyl-α-D-glucopyranosyl 2-O-sulfo-α-D-glucopyranoside
Synonym  Source
Ac2SGLChEBI
Citations