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CHEBI:85345 - 2-palmitoyl-3-stearoyl-2'-sulfo-α,α-trehalose

ChEBI IDCHEBI:85345
ChEBI Name2-palmitoyl-3-stearoyl-2'-sulfo-α,α-trehalose
Stars
ASCII Name2-palmitoyl-3-stearoyl-2'-sulfo-alpha,alpha-trehalose
DefinitionA polyacyl α,α-trehalose derivative that is 2'-sulfo-α,α-trehalose carrying palmitoyl and stearoyl groups at positions 2 and 3 respectively.
Last Modified31 March 2015
SubmitterSteve
DownloadsMolfile
FormulaC46H86O16S
Net Charge0
Average Mass927.245
Monoisotopic Mass926.56366
SMILESCCCCCCCCCCCCCCCCCC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OS(=O)(=O)O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C46H86O16S/c1-3-5-7-9-11-13-15-17-18-20-22-23-25-27-29-31-37(49)59-42-40(52)36(34-48)58-46(61-45-43(62-63(54,55)56)41(53)39(51)35(33-47)57-45)44(42)60-38(50)32-30-28-26-24-21-19-16-14-12-10-8-6-4-2/h35-36,39-48,51-53H,3-34H2,1-2H3,(H,54,55,56)/t35-,36-,39-,40-,41+,42+,43-,44-,45-,46-/m1/s1
InChIKeyXNPWCOIPZGRNBQ-HUWVXOONSA-N
Species of MetaboliteComponentSourceComments
Mycobacterium tuberculosis (ncbitaxon:1773) - PubMed (22194604)
Roles Classification
Biological Role:
bacterial metabolite  Any prokaryotic metabolite produced during a metabolic reaction in bacteria.
ChEBI Ontology
Outgoing Relation(s)
2-palmitoyl-3-stearoyl-2'-sulfo-α,α-trehalose (CHEBI:85345) has role bacterial metabolite (CHEBI:76969)
2-palmitoyl-3-stearoyl-2'-sulfo-α,α-trehalose (CHEBI:85345) is a polyacyl α,α-trehalose derivative (CHEBI:62552)
2-palmitoyl-3-stearoyl-2'-sulfo-α,α-trehalose (CHEBI:85345) is a sulfoglycolipid (CHEBI:26829)
2-palmitoyl-3-stearoyl-2'-sulfo-α,α-trehalose (CHEBI:85345) is a trehalose sulfate (CHEBI:60117)
2-palmitoyl-3-stearoyl-2'-sulfo-α,α-trehalose (CHEBI:85345) is conjugate acid of 2-palmitoyl-3-stearoyl-2'-sulfo-α,α-trehalose(1−) (CHEBI:84347)
Incoming Relation(s)
2-palmitoyl-3-stearoyl-2'-sulfo-α,α-trehalose(1−) (CHEBI:84347) is conjugate base of 2-palmitoyl-3-stearoyl-2'-sulfo-α,α-trehalose (CHEBI:85345)
IUPAC Name 
2-O-hexadecanoyl-3-O-octadecanoyl-α-D-glucopyranosyl 2-O-sulfo-α-D-glucopyranoside
Synonyms  Source
2-hexadecanoyl-3-octadecanoyl-2'-sulfo-α,α-trehaloseChEBI
2-O-palmitoyl-3-O-stearoyl-2'-O-sulfo-α,α-trehaloseChEBI
Citations