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CHEBI:202043 - Trehalose-6,6'-dicorynomycolate

ChEBI IDCHEBI:202043
ChEBI NameTrehalose-6,6'-dicorynomycolate
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC76H146O15
Net Charge0
Average Mass1299.989
Monoisotopic Mass1299.06617
SMILESCCCCCCCCCCCCCCC[C@@H](O)[C@@H](CCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)[C@H](CCCCCCCCCCCCCC)[C@H](O)CCCCCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C76H146O15/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/h61-72,75-84H,5-60H2,1-4H3/t61-,62-,63-,64-,65-,66-,67-,68-,69+,70+,71-,72-,75-,76-/m1/s1
InChIKeyLFRXCNXVZHVRSE-JEZACWOJSA-N
Species of MetaboliteComponentSourceComments
Corynebacterium matruchotii (ncbitaxon:43768) - PubMed (8358747)
ChEBI Ontology
Outgoing Relation(s)
Trehalose-6,6'-dicorynomycolate (CHEBI:202043) is a lipopolysaccharide (CHEBI:16412)
IUPAC Name 
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R)-3-hydroxy-2-tetradecyloctadecanoyl]oxymethyl]oxan-2-yl]oxyoxan-2-yl]methyl (2R,3R)-3-hydroxy-2-tetradecyloctadecanoate
Manual XrefsDatabases
147135ChemSpider