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CHEBI:84348 - 2-palmitoyl-3,6,6'-tristearoyl-2'-sulfo-α,α-trehalose(1−)

ChEBI IDCHEBI:84348
ChEBI Name2-palmitoyl-3,6,6'-tristearoyl-2'-sulfo-α,α-trehalose(1−)
Stars
ASCII Name2-palmitoyl-3,6,6'-tristearoyl-2'-sulfo-alpha,alpha-trehalose(1-)
DefinitionAn organosulfate oxoanion that is the conjugate base of 2-palmitoyl-3,6,6'-tristearoyl-2'-sulfo-α,α-trehalose arising from deprotonation of the sulfate OH group; major species at pH 7.3.
Last Modified15 August 2024
Submitternhn
DownloadsMolfile
FormulaC82H153O18S
Net Charge-1
Average Mass1459.175
Monoisotopic Mass1458.07831
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)CCCCCCCCCCCCCCCCC)[C@@H](O)[C@H](OC(=O)CCCCCCCCCCCCCCCCC)[C@H]2OC(=O)CCCCCCCCCCCCCCC)[C@H](OS(=O)(=O)[O-])[C@@H](O)[C@@H]1O
InChIInChI=1S/C82H154O18S/c1-5-9-13-17-21-25-29-33-36-40-43-47-51-55-59-63-71(83)93-67-69-75(87)77(89)79(100-101(90,91)92)81(95-69)99-82-80(98-74(86)66-62-58-54-50-45-39-32-28-24-20-16-12-8-4)78(97-73(85)65-61-57-53-49-46-42-38-35-31-27-23-19-15-11-7-3)76(88)70(96-82)68-94-72(84)64-60-56-52-48-44-41-37-34-30-26-22-18-14-10-6-2/h69-70,75-82,87-89H,5-68H2,1-4H3,(H,90,91,92)/p-1/t69-,70-,75-,76-,77+,78+,79-,80-,81-,82-/m1/s1
InChIKeyDFRNWNHASOQNJG-ORLFPALOSA-M
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-3,6,6'-tristearoyl-2'-sulfo-α,α-trehalose(1−) (CHEBI:84348) has role bacterial metabolite (CHEBI:76969)
2-palmitoyl-3,6,6'-tristearoyl-2'-sulfo-α,α-trehalose(1−) (CHEBI:84348) is a organosulfate oxoanion (CHEBI:58958)
2-palmitoyl-3,6,6'-tristearoyl-2'-sulfo-α,α-trehalose(1−) (CHEBI:84348) is conjugate base of 2-palmitoyl-3,6,6'-tristearoyl-2'-sulfo-α,α-trehalose (CHEBI:85343)
Incoming Relation(s)
2-palmitoyl-3,6,6'-tristearoyl-2'-sulfo-α,α-trehalose (CHEBI:85343) is conjugate acid of 2-palmitoyl-3,6,6'-tristearoyl-2'-sulfo-α,α-trehalose(1−) (CHEBI:84348)
IUPAC Name 
6-O-octadecanoyl-2-O-sulfonato-α-D-glucopyranosyl 2-O-hexadecanoyl-3,6-di-O-octadecanoyl-α-D-glucopyranoside
Citations