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CHEBI:84042 - 2,3-dipalmitoyl-α,α-trehalose

ChEBI IDCHEBI:84042
ChEBI Name2,3-dipalmitoyl-α,α-trehalose
Stars
ASCII Name2,3-dipalmitoyl-alpha,alpha-trehalose
DefinitionA polyacyl α,α-trehalose carrying two palmitoyl (hexadecanoyl) substituents that are located at positions 2 and 3.
Last Modified25 February 2015
Submitternhn
DownloadsMolfile
FormulaC44H82O13
Net Charge0
Average Mass819.127
Monoisotopic Mass818.57554
SMILESCCCCCCCCCCCCCCCC(=O)O[C@H]1[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C44H82O13/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(47)55-41-38(50)34(32-46)54-44(57-43-40(52)39(51)37(49)33(31-45)53-43)42(41)56-36(48)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,37-46,49-52H,3-32H2,1-2H3/t33-,34-,37-,38-,39+,40-,41+,42-,43-,44-/m1/s1
InChIKeyQOSPBHQULZCYBI-RPWXKBNISA-N
Species of MetaboliteComponentSourceComments
Mycobacterium tuberculosis (ncbitaxon:1773) - PubMed (19276083)
Roles Classification
Biological Role:
bacterial metabolite  Any prokaryotic metabolite produced during a metabolic reaction in bacteria.
ChEBI Ontology
Outgoing Relation(s)
2,3-dipalmitoyl-α,α-trehalose (CHEBI:84042) has functional parent hexadecanoic acid (CHEBI:15756)
2,3-dipalmitoyl-α,α-trehalose (CHEBI:84042) has role bacterial metabolite (CHEBI:76969)
2,3-dipalmitoyl-α,α-trehalose (CHEBI:84042) is a polyacyl α,α-trehalose (CHEBI:62547)
IUPAC Name 
2,3-di-O-hexadecanoyl-α-D-glucopyranosyl α-D-glucopyranoside
Synonyms  Source
2,3-dihexadecanoyl-α,α-trehaloseChEBI
α,α-trehalose 2,3-dihexadecanoateChEBI
α,α-trehalose 2,3-dipalmitateChEBI
UniProt Name  Source
2-O,3-O-dihexadecanoyl-α,α-trehaloseUniProt
Registry NumbersSources
Reaxys:6170086Reaxys
Citations