2-O-alpha-D-mannosyl-1-O-{1-O-[(10S)-10-methyloctadecanoyl]-2-O-palmitoyl-sn-glycero-3-phosphono}-5-O-palmitoyl-6-O-(6-O-palmitoyl-alpha-D-mannosyl)-1D-myo-inositol (CHEBI:90366)

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CHEBI:90366 - 2-O-α-D-mannosyl-1-O-{1-O-[(10S)-10-methyloctadecanoyl]-2-O-palmitoyl-sn-glycero-3-phosphono}-5-O-palmitoyl-6-O-(6-O-palmitoyl-α-D-mannosyl)-1D-myo-inositol

ChEBI ID	CHEBI:90366
ChEBI Name	2-O-α-D-mannosyl-1-O-{1-O-[(10S)-10-methyloctadecanoyl]-2-O-palmitoyl-sn-glycero-3-phosphono}-5-O-palmitoyl-6-O-(6-O-palmitoyl-α-D-mannosyl)-1D-myo-inositol
Stars
ASCII Name	2-O-alpha-D-mannosyl-1-O-{1-O-[(10S)-10-methyloctadecanoyl]-2-O-palmitoyl-sn-glycero-3-phosphono}-5-O-palmitoyl-6-O-(6-O-palmitoyl-alpha-D-mannosyl)-1D-myo-inositol
Definition	A phosphatidylinositol mannoside having on a myo-inositol ring a phosphatidyl moiety (carrying palmitoyl and 10-methyloctadecanoyl groups) at the 1-position, an α-D-mannosyl residue at the 2-position, a palmitoyl group at the 5-position and a 6-O-palmitoyl-α-D-mannosyl group at the 6-position.
Last Modified	13 November 2015
Submitter	Marcus Ennis
Downloads	Molfile

Formula	C88H165O25P
Net Charge	0
Average Mass	1654.237
Monoisotopic Mass	1653.13776
SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@H]1O[C@H](O[C@H]2[C@H](OP(=O)(O)OC[C@@H](COC(=O)CCCCCCCC[C@@H](C)CCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2OC(=O)CCCCCCCCCCCCCCC)[C@@H](O)[C@@H](O)[C@@H]1O
InChI	InChI=1S/C88H165O25P/c1-6-10-14-18-22-25-28-31-34-37-40-47-54-60-72(91)105-66-70-76(95)78(97)82(101)88(109-70)112-85-83(110-74(93)62-56-50-42-39-36-33-30-27-24-20-16-12-8-3)79(98)80(99)84(111-87-81(100)77(96)75(94)69(63-89)108-87)86(85)113-114(102,103)106-65-68(107-73(92)61-55-49-41-38-35-32-29-26-23-19-15-11-7-2)64-104-71(90)59-53-48-44-43-46-52-58-67(5)57-51-45-21-17-13-9-4/h67-70,75-89,94-101H,6-66H2,1-5H3,(H,102,103)/t67-,68+,69+,70+,75+,76+,77-,78-,79+,80+,81-,82-,83-,84+,85+,86+,87+,88+/m0/s1
InChIKey	MYPOSGOZZDXYFW-RCAOBOKWSA-N

Species of Metabolite	Component	Source	Comments
Mycobacterium tuberculosis (ncbitaxon:1773)	-	PubMed (26466957)

Roles Classification

Biological Roles:

allergen A chemical compound, or part thereof, which causes the onset of an allergic reaction by interacting with any of the molecular pathways involved in an allergy.

bacterial metabolite Any prokaryotic metabolite produced during a metabolic reaction in bacteria.

antigen Any substance that stimulates an immune response in the body, such as through antibody production or by presentation to a T-cell receptor after binding to a major histocompability complex (MHC).

ChEBI Ontology

Outgoing Relation(s)
	2-O-α-D-mannosyl-1-O-{1-O-[(10S)-10-methyloctadecanoyl]-2-O-palmitoyl-sn-glycero-3-phosphono}-5-O-palmitoyl-6-O-(6-O-palmitoyl-α-D-mannosyl)-1D-myo-inositol (CHEBI:90366) has role allergen (CHEBI:50904)
	2-O-α-D-mannosyl-1-O-{1-O-[(10S)-10-methyloctadecanoyl]-2-O-palmitoyl-sn-glycero-3-phosphono}-5-O-palmitoyl-6-O-(6-O-palmitoyl-α-D-mannosyl)-1D-myo-inositol (CHEBI:90366) has role bacterial metabolite (CHEBI:76969)
	2-O-α-D-mannosyl-1-O-{1-O-[(10S)-10-methyloctadecanoyl]-2-O-palmitoyl-sn-glycero-3-phosphono}-5-O-palmitoyl-6-O-(6-O-palmitoyl-α-D-mannosyl)-1D-myo-inositol (CHEBI:90366) is a phosphatidylinositol mannoside (CHEBI:59466)
	2-O-α-D-mannosyl-1-O-{1-O-[(10S)-10-methyloctadecanoyl]-2-O-palmitoyl-sn-glycero-3-phosphono}-5-O-palmitoyl-6-O-(6-O-palmitoyl-α-D-mannosyl)-1D-myo-inositol (CHEBI:90366) is conjugate acid of 2-O-α-D-mannosyl-1-O-{1-O-[(10S)-10-methyloctadecanoyl]-2-O-palmitoyl-sn-glycero-3-phosphonato}-5-O-palmitoyl-6-O-(6-O-palmitoyl-α-D-mannosyl)-1D-myo-inositol (CHEBI:90367)
Incoming Relation(s)
Incoming Relation(s)	2-O-α-D-mannosyl-1-O-{1-O-[(10S)-10-methyloctadecanoyl]-2-O-palmitoyl-sn-glycero-3-phosphonato}-5-O-palmitoyl-6-O-(6-O-palmitoyl-α-D-mannosyl)-1D-myo-inositol (CHEBI:90367) is conjugate base of 2-O-α-D-mannosyl-1-O-{1-O-[(10S)-10-methyloctadecanoyl]-2-O-palmitoyl-sn-glycero-3-phosphono}-5-O-palmitoyl-6-O-(6-O-palmitoyl-α-D-mannosyl)-1D-myo-inositol (CHEBI:90366)

IUPAC Name
(2R)-3-{[{[(1R,2R,3S,4R,5R,6R)-2-[(6-O-hexadecanoyl-α-D-mannopyranosyl)oxy]-3-(hexadecanoyloxy)-4,5-dihydroxy-6-(α-D-mannopyranosyloxy)cyclohexyl]oxy}(hydroxy)phosphoryl]oxy}-2-(hexadecanoyloxy)propyl (10S)-10-methyloctadecanoate

Synonyms	Source
(2R)-3-{[{[(1R,2R,3R,4R,5S,6R)-3,4-dihydroxy-2-(α-D-mannopyranosyloxy)-6-[(6-O-palmitoyl-α-D-mannopyranosyl)oxy]-5-(palmitoyloxy)cyclohexyl]oxy}(hydroxy)phosphoryl]oxy}-2-(palmitoyloxy)propyl (10S)-10-methyloctadecanoate	IUPAC
PIM	ChEBI

Citations