P-{alpha-D-GlcpNAc-(1->3)-[D-GroA-(2->1)]-alpha-D-GlcpNAc-6-yl}-alpha-D-GlcpNAc-(1->3)-[P-6-[CH2]5NH2]-alpha-D-GlcpNAc-(1->2)-D-GroA (CHEBI:134201)

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CHEBI:134201 - P-{α-D-GlcpNAc-(1→3)-[D-GroA-(2→1)]-α-D-GlcpNAc-6-yl}-α-D-GlcpNAc-(1→3)-[P-6-[CH₂]₅NH₂]-α-D-GlcpNAc-(1→2)-D-GroA

ChEBI ID	CHEBI:134201
ChEBI Name	P-{α-D-GlcpNAc-(1→3)-[D-GroA-(2→1)]-α-D-GlcpNAc-6-yl}-α-D-GlcpNAc-(1→3)-[P-6-[CH₂]₅NH₂]-α-D-GlcpNAc-(1→2)-D-GroA
Stars
ASCII Name	P-{alpha-D-GlcpNAc-(1->3)-[D-GroA-(2->1)]-alpha-D-GlcpNAc-6-yl}-alpha-D-GlcpNAc-(1->3)-[P-6-[CH2]5NH2]-alpha-D-GlcpNAc-(1->2)-D-GroA
Definition	A tetrasaccharide derivative with a dimeric structure in which two 2-O-[N-acetyl-α-D-glucosaminyl-(1→3)-N-acetyl-α-D-glucosaminyl]-D-glyceric acid units are linked via a phosphodiester bridge, the reducing-end GlcNAc residue also being connected at O-6 to a 5-aminopentyl linker via a further phosphodiester linkage.
Last Modified	28 December 2016
Submitter	Marcus Ennis
Downloads	Molfile

Formula	C43H75N5O33P2
Net Charge	0
Average Mass	1252.023
Monoisotopic Mass	1251.38195
SMILES	CC(=O)N[C@H]1[C@@H](O[C@H]2[C@H](O)[C@@H](COP(=O)(O)OC[C@H]3O[C@H](O[C@H]4[C@H](O)[C@@H](COP(=O)(O)OCCCCCN)O[C@H](O[C@H](CO)C(=O)O)[C@@H]4NC(C)=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]3O)O[C@H](O[C@H](CO)C(=O)O)[C@@H]2NC(C)=O)O[C@H](CO)[C@@H](O)[C@@H]1O
InChI	InChI=1S/C43H75N5O33P2/c1-16(52)45-26-34(60)30(56)20(10-49)74-40(26)80-36-28(47-18(3)54)42(75-21(11-50)38(62)63)79-25(33(36)59)15-73-83(68,69)72-13-23-31(57)35(61)27(46-17(2)53)41(77-23)81-37-29(48-19(4)55)43(76-22(12-51)39(64)65)78-24(32(37)58)14-71-82(66,67)70-9-7-5-6-8-44/h20-37,40-43,49-51,56-61H,5-15,44H2,1-4H3,(H,45,52)(H,46,53)(H,47,54)(H,48,55)(H,62,63)(H,64,65)(H,66,67)(H,68,69)/t20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,40-,41-,42+,43+/m1/s1
InChIKey	OCKPZMQBXZGDPS-VJTMLPNJSA-N

ChEBI Ontology

Outgoing Relation(s)
	P-{α-D-GlcpNAc-(1→3)-[D-GroA-(2→1)]-α-D-GlcpNAc-6-yl}-α-D-GlcpNAc-(1→3)-[P-6-[CH₂]₅NH₂]-α-D-GlcpNAc-(1→2)-D-GroA (CHEBI:134201) has functional parent D-glyceric acid (CHEBI:32398)
	P-{α-D-GlcpNAc-(1→3)-[D-GroA-(2→1)]-α-D-GlcpNAc-6-yl}-α-D-GlcpNAc-(1→3)-[P-6-[CH₂]₅NH₂]-α-D-GlcpNAc-(1→2)-D-GroA (CHEBI:134201) is a carbohydrate phosphate (CHEBI:26816)
	P-{α-D-GlcpNAc-(1→3)-[D-GroA-(2→1)]-α-D-GlcpNAc-6-yl}-α-D-GlcpNAc-(1→3)-[P-6-[CH₂]₅NH₂]-α-D-GlcpNAc-(1→2)-D-GroA (CHEBI:134201) is a tetrasaccharide derivative (CHEBI:63567)
Incoming Relation(s)
	P-{α-D-GlcpNAc-(1→3)-[D-GroA-(2→1)]-α-D-GlcpNAc-6-yl}-α-D-GlcpNAc-(1→3)-[D-GroA-(2→1)]-α-D-GlcpNAc-P-6-[CH₂]₅NHC(=O)[CH₂]₄C(=O)NHR group (CHEBI:134203) has functional parent P-{α-D-GlcpNAc-(1→3)-[D-GroA-(2→1)]-α-D-GlcpNAc-6-yl}-α-D-GlcpNAc-(1→3)-[P-6-[CH₂]₅NH₂]-α-D-GlcpNAc-(1→2)-D-GroA (CHEBI:134201)

IUPAC Name
(2R)-2-({(2R,3R,4R,5S,6R)-3-acetamido-4-{[(2S,3R,4R,5S,6R)-3-acetamido-6-({[({(2R,3S,4R,5R,6R)-5-acetamido-4-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(1R)-1-carboxy-2-hydroxyethoxy]-3-hydroxyoxan-2-yl}methoxy)(hydroxy)phosphoryl]oxy}methyl)-4,5-dihydroxyoxan-2-yl]oxy}-6-[({[(5-aminopentyl)oxy](hydroxy)phosphoryl}oxy)methyl]-5-hydroxyoxan-2-yl}oxy)-3-hydroxypropanoic acid

IUPAC Name

(2R)-2-({(2R,3R,4R,5S,6R)-3-acetamido-4-{[(2S,3R,4R,5S,6R)-3-acetamido-6-({[({(2R,3S,4R,5R,6R)-5-acetamido-4-{[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-[(1R)-1-carboxy-2-hydroxyethoxy]-3-hydroxyoxan-2-yl}methoxy)(hydroxy)phosphoryl]oxy}methyl)-4,5-dihydroxyoxan-2-yl]oxy}-6-[({[(5-aminopentyl)oxy](hydroxy)phosphoryl}oxy)methyl]-5-hydroxyoxan-2-yl}oxy)-3-hydroxypropanoic acid

Synonyms	Source
2-O-[N-acetyl-6-{N-acetyl-α-D-glucosaminyl-(1→3)-N-acetyl-1-O-[(1S)-1-carboxy-2-hydroxyethyl]-α-D-glucosamin-6-ylphospho}-α-D-glucosaminyl-(1→3)-N-acetyl-6-O-(5-aminopentylphospho)-α-D-glucosaminyl]-D-glyceric acid	ChEBI
α-D-GlcpNAc-(1→3)-[D-GroA-(2→1)]-α-D-GlcpNAc-6P3-α-D-GlcpNAc-(1→3)-[D-GroA-(2→1)]-α-D-GlcpNAc-6P[CH₂]₅NH₂	ChEBI

Registry Numbers	Sources
Reaxys:23876149	Reaxys

Citations

CHEBI:134201 - P-{α-D-GlcpNAc-(1→3)-[D-GroA-(2→1)]-α-D-GlcpNAc-6-yl}-α-D-GlcpNAc-(1→3)-[P-6-[CH2]5NH2]-α-D-GlcpNAc-(1→2)-D-GroA

CHEBI:134201 - P-{α-D-GlcpNAc-(1→3)-[D-GroA-(2→1)]-α-D-GlcpNAc-6-yl}-α-D-GlcpNAc-(1→3)-[P-6-[CH₂]₅NH₂]-α-D-GlcpNAc-(1→2)-D-GroA