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CHEBI:18195 - α,α'-trehalose 6,6'-bismycolate

ChEBI IDCHEBI:18195
ChEBI Nameα,α'-trehalose 6,6'-bismycolate
Stars
ASCII Namealpha,alpha'-trehalose 6,6'-bismycolate
DefinitionA trehalose mycolate compound consisting of two mycolate groups attached to the 6- and 6'-positions of α,α'-trehalose.
Secondary ChEBI IDsCHEBI:10198, CHEBI:12282, CHEBI:22362
Last Modified19 August 2015
DownloadsMolfile
FormulaC76H142O15
Net Charge0
Average Mass1295.957
Monoisotopic Mass1295.03487
SMILESCCCCCC/C=C/CCCCCCCC(O)C(CCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)C(CCCCCCCCCCCCCC)C(O)CCCCCCC/C=C/CCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C76H142O15/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-63(77)61(55-51-47-43-39-35-31-27-23-19-15-11-7-3)73(85)87-59-65-67(79)69(81)71(83)75(89-65)91-76-72(84)70(82)68(80)66(90-76)60-88-74(86)62(56-52-48-44-40-36-32-28-24-20-16-12-8-4)64(78)58-54-50-46-42-38-34-30-26-22-18-14-10-6-2/h25-26,29-30,61-72,75-84H,5-24,27-28,31-60H2,1-4H3/b29-25+,30-26+/t61?,62?,63?,64?,65-,66-,67-,68-,69+,70+,71-,72-,75-,76-/m1/s1
InChIKeyVTTNQXWXPJHFRB-DJPNOUAQSA-N
ChEBI Ontology
Outgoing Relation(s)
α,α'-trehalose 6,6'-bismycolate (CHEBI:18195) is a polyacyl α,α-trehalose (CHEBI:62547)
α,α'-trehalose 6,6'-bismycolate (CHEBI:18195) is a trehalose mycolate (CHEBI:27083)
IUPAC Name 
6-O-[(11E)-3-hydroxy-2-tetradecyloctadec-11-enoyl]-α-D-glucopyranosyl 6-O-[(11E)-3-hydroxy-2-tetradecyloctadec-11-enoyl]-α-D-glucopyranoside
Synonym  Source
alpha,alpha'-Trehalose 6,6'-bismycolateKEGG COMPOUND
UniProt Name  Source
α,α'-trehalose 6,6'-bismycolateUniProt
Manual XrefsDatabases
C04465KEGG COMPOUND
LMFA01160002LIPID MAPS
Citations