(2S,4S,5R,6R)-5-Acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3R,4S,5R)-2-acetamido-6-[(2R,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,4,5-trihydroxyhexan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CHEBI:146584)

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CHEBI:146584 - (2S,4S,5R,6R)-5-Acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3R,4S,5R)-2-acetamido-6-[(2R,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,4,5-trihydroxyhexan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

ChEBI ID	CHEBI:146584
ChEBI Name	(2S,4S,5R,6R)-5-Acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3R,4S,5R)-2-acetamido-6-[(2R,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,4,5-trihydroxyhexan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Stars
Submitter	Gareth Owen
Downloads	Molfile

Formula	C53H90N4O41S
Net Charge	0
Average Mass	1471.357
Monoisotopic Mass	1470.48012
SMILES	CC(=O)N[C@H]1[C@H](O[C@@H]([C@@H](O)[C@H](O)CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](COS(=O)(=O)O)[C@H](O)[C@H](O)[C@H]3O)[C@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H]2NC(C)=O)[C@H](CO)NC(C)=O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@H]2O)[C@@H]1O
WURCS	WURCS=2.0/6,7,6/[h2112h_2NCC/3=O][a2122h-1b_1-5_2NCC/3=O][a2112h-1b_1-5][Aad21122h-2a_2-6_5NCC/3=O][a1221m-1a_1-5][a2112h-1b_1-5_6OSO/3=O/3=O]/1-2-3-4-2-5-6/a3-b1_a6-e1_b4-c1_c3-d2_e3-f1_e4-g1
InChI	InChI=1S/C53H90N4O41S/c1-14-30(70)36(76)38(78)49(88-14)96-45-29(57-18(5)66)47(90-25(11-62)43(45)95-50-39(79)37(77)33(73)26(92-50)13-87-99(83,84)85)86-12-22(69)32(72)41(19(7-58)54-15(2)63)93-48-28(56-17(4)65)35(75)42(24(10-61)91-48)94-51-40(80)46(34(74)23(9-60)89-51)98-53(52(81)82)6-20(67)27(55-16(3)64)44(97-53)31(71)21(68)8-59/h14,19-51,58-62,67-80H,6-13H2,1-5H3,(H,54,63)(H,55,64)(H,56,65)(H,57,66)(H,81,82)(H,83,84,85)/t14-,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+,45+,46-,47+,48-,49-,50-,51-,53-/m0/s1
InChIKey	JRYJHNKCKQVWGI-UIQCLQKGSA-N

ChEBI Ontology

Outgoing Relation(s)

(2S,4S,5R,6R)-5-Acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6R)-5-acetamido-6-[(2S,3R,4S,5R)-2-acetamido-6-[(2R,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,4,5-trihydroxyhexan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CHEBI:146584) is a oligosaccharide sulfate (CHEBI:37909)

Manual Xrefs	Databases
G03591CN	GlyTouCan
G03591CN	GlyGen