trehalose 6,6'-dimycolate (CHEBI:82624)

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CHEBI:82624 - trehalose 6,6'-dimycolate

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ChEBI ID	CHEBI:82624
ChEBI Name	trehalose 6,6'-dimycolate
Stars
Definition	A trehalose mycolate compound consisting of two C₅₈ mycolate groups attached to the 6- and 6'-positions of α,α'-trehalose. A mycobacterial cell wall glycolipid.
Last Modified	8 October 2014
Submitter	Phani
Downloads	Molfile

Formula	C130H250O15
Net Charge	0
Average Mass	2053.415
Monoisotopic Mass	2051.87998
SMILES	CCCCCCCCCCCCCCCCCCCCCCCCCC(O)C(CCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)C(CCCCCCCCCCC3CC3CCCCCCCCCCCCCCCCCC)C(O)CCCCCCCCCCCCCCCCCCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChI	InChI=1S/C130H250O15/c1-5-9-13-17-21-25-29-33-37-41-43-45-47-49-51-53-57-61-65-69-81-89-97-105-117(131)115(103-95-87-79-73-71-77-85-93-101-113-107-111(113)99-91-83-75-67-63-59-55-39-35-31-27-23-19-15-11-7-3)127(139)141-109-119-121(133)123(135)125(137)129(143-119)145-130-126(138)124(136)122(134)120(144-130)110-142-128(140)116(118(132)106-98-90-82-70-66-62-58-54-52-50-48-46-44-42-38-34-30-26-22-18-14-10-6-2)104-96-88-80-74-72-78-86-94-102-114-108-112(114)100-92-84-76-68-64-60-56-40-36-32-28-24-20-16-12-8-4/h111-126,129-138H,5-110H2,1-4H3/t111?,112?,113?,114?,115?,116?,117?,118?,119-,120-,121-,122-,123+,124+,125-,126-,129-,130-/m1/s1
InChIKey	XETCRXVKJHBPMK-MJSODCSWSA-N

Wikipedia

Species of Metabolite	Component	Source	Comments
Mycobacterium tuberculosis (ncbitaxon:1773)	-	PubMed (25028392)

Roles Classification

Biological Role:	bacterial metabolite Any prokaryotic metabolite produced during a metabolic reaction in bacteria.
Application:	antineoplastic agent A substance that inhibits or prevents the proliferation of neoplasms.

ChEBI Ontology

Outgoing Relation(s)
	trehalose 6,6'-dimycolate (CHEBI:82624) has role antineoplastic agent (CHEBI:35610)
	trehalose 6,6'-dimycolate (CHEBI:82624) has role bacterial metabolite (CHEBI:76969)
	trehalose 6,6'-dimycolate (CHEBI:82624) is a polyacyl α,α-trehalose (CHEBI:62547)
	trehalose 6,6'-dimycolate (CHEBI:82624) is a trehalose mycolate (CHEBI:27083)

IUPAC Name
6-O-{3-hydroxy-2-[10-(2-octadecylcyclopropyl)decyl]octacosanoyl}-α-D-glucopyranosyl 6-O-{3-hydroxy-2-[10-(2-octadecylcyclopropyl)decyl]octacosanoyl}-α-D-glucopyranoside

Synonyms	Source
trehalose dimycolate	SUBMITTER
AC1L9PSR	SUBMITTER
mycobacterial trehalose dimycolate	SUBMITTER
cord factor	ChEBI
α,α'-trehalose 6,6'-dimycolate	ChEBI

Manual Xrefs	Databases
Cord_factor	Wikipedia

Citations