[alpha-D-Man-(1->2)-6-PEA-alpha-D-Man-(1->2)-alpha-D-Man-(1->6)-alpha-D-Man-(1->4)-alpha-D-GlcN-(1->6)]-1-O-(6-thiohexylphosphono)-D-myo-inositol (CHEBI:61592)

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CHEBI:61592 - [α-D-Man-(1→2)-6-PEA-α-D-Man-(1→2)-α-D-Man-(1→6)-α-D-Man-(1→4)-α-D-GlcN-(1→6)]-1-O-(6-thiohexylphosphono)-D-myo-inositol

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ChEBI ID	CHEBI:61592
ChEBI Name	[α-D-Man-(1→2)-6-PEA-α-D-Man-(1→2)-α-D-Man-(1→6)-α-D-Man-(1→4)-α-D-GlcN-(1→6)]-1-O-(6-thiohexylphosphono)-D-myo-inositol
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ASCII Name	[alpha-D-Man-(1->2)-6-PEA-alpha-D-Man-(1->2)-alpha-D-Man-(1->6)-alpha-D-Man-(1->4)-alpha-D-GlcN-(1->6)]-1-O-(6-thiohexylphosphono)-D-myo-inositol
Definition	A myo-inositol monophosphate derivative consisting of 1-O-(6-thiohexylphosphono)-D-myo-inositol having an α-D-mannosyl-(1→2)-6-O-(2-aminoethylphosphono)-α-D-mannosyl-(1→2)-α-D-mannosyl-(1→6)-α-D-mannosyl-(1→4)-α-D-glucosaminyl residue at the 6-position.
Last Modified	10 February 2020
Submitter	Steve
Downloads	Molfile

Formula	C44H82N2O36P2S
Net Charge	0
Average Mass	1309.133
Monoisotopic Mass	1308.38432
SMILES	NCCOP(=O)(O)OC[C@H]1O[C@H](O[C@@H]2[C@@H](OC[C@H]3O[C@H](O[C@H]4[C@H](O)[C@@H](N)[C@@H](O[C@@H]5[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)[C@H]5OP(=O)(O)OCCCCCCS)O[C@@H]4CO)[C@@H](O)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O
InChI	InChI=1S/C44H82N2O36P2S/c45-5-7-71-83(65,66)72-13-18-23(53)30(60)39(80-41-33(63)25(55)20(50)14(9-47)73-41)44(77-18)81-38-29(59)21(51)15(10-48)74-43(38)69-12-17-22(52)26(56)34(64)42(76-17)78-35-16(11-49)75-40(19(46)24(35)54)79-36-31(61)27(57)28(58)32(62)37(36)82-84(67,68)70-6-3-1-2-4-8-85/h14-44,47-64,85H,1-13,45-46H2,(H,65,66)(H,67,68)/t14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25+,26+,27-,28-,29+,30+,31+,32-,33+,34+,35-,36-,37-,38+,39+,40-,41-,42-,43+,44-/m1/s1
InChIKey	WFXMGSYBMJTKFR-JIGDVKPJSA-N

ChEBI Ontology

Outgoing Relation(s)
	[α-D-Man-(1→2)-6-PEA-α-D-Man-(1→2)-α-D-Man-(1→6)-α-D-Man-(1→4)-α-D-GlcN-(1→6)]-1-O-(6-thiohexylphosphono)-D-myo-inositol (CHEBI:61592) has functional parent myo-inositol (CHEBI:17268)
	[α-D-Man-(1→2)-6-PEA-α-D-Man-(1→2)-α-D-Man-(1→6)-α-D-Man-(1→4)-α-D-GlcN-(1→6)]-1-O-(6-thiohexylphosphono)-D-myo-inositol (CHEBI:61592) is a myo-inositol monophosphate derivative (CHEBI:84140)
	[α-D-Man-(1→2)-6-PEA-α-D-Man-(1→2)-α-D-Man-(1→6)-α-D-Man-(1→4)-α-D-GlcN-(1→6)]-1-O-(6-thiohexylphosphono)-D-myo-inositol (CHEBI:61592) is a glycoside (CHEBI:24400)
	[α-D-Man-(1→2)-6-PEA-α-D-Man-(1→2)-α-D-Man-(1→6)-α-D-Man-(1→4)-α-D-GlcN-(1→6)]-1-O-(6-thiohexylphosphono)-D-myo-inositol (CHEBI:61592) is a pentasaccharide derivative (CHEBI:63566)

IUPAC Name
6-sulfanylhexyl (1R,2R,3R,4R,5S,6R)-2,3,4,5-tetrahydroxy-6-{[α-D-mannopyranosyl-(1→2)-6-O-[(2-aminoethoxy)(hydroxy)phosphoryl]-α-D-mannopyranosyl-(1→2)-α-D-mannopyranosyl-(1→6)-α-D-mannopyranosyl-(1→4)-2-amino-2-deoxy-α-D-glucopyranosyl]oxy}cyclohexyl hydrogen phosphate

Synonyms	Source
[α-D-Manp-(1→2)-6-O-(2-aminoethylphosphono)-α-D-Manp-(1→2)-α-D-Manp-(1→6)-α-D-Manp-(1→4)-α-D-GlcpN-(1→6)]-1-O-(6-thiohexylphosphono)-D-myo-inositol	ChEBI
[α-D-mannosyl-(1→2)-6-O-(2-aminoethylphosphono)-α-D-mannosyl-(1→2)-α-D-mannosyl-(1→6)-α-D-manoosyl-(1→4)-α-D-glucosaminyl-(1→6)]-1-O-(6-thiohexylphosphono)-D-myo-inositol	ChEBI
(α-D-mannopyranosyl)-(1→2)-[6-O-(2-aminoethylphosphono)-(α-D-mannopyranosyl)]-(1→2)-(α-D-mannopyranosyl)-(1→6)-(α-D-mannopyranosyl)-(1→4)-(2-amino-2-deoxyα-D-glucopyranosyl)-(1→6)-1-O-(6-thiohexylphosphono)-D-myo-inositol	ChEBI

Registry Numbers	Sources
Reaxys:9895248	Reaxys

Citations