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CHEBI:152302 - (2S,4S,5R,6R)-5-Acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5S)-5-acetamido-2,4,6-trihydroxy-1-sulfooxyhexan-3-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

ChEBI IDCHEBI:152302
ChEBI Name(2S,4S,5R,6R)-5-Acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5S)-5-acetamido-2,4,6-trihydroxy-1-sulfooxyhexan-3-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Stars
SubmitterGareth Owen
DownloadsMolfile
FormulaC39H67N3O41S4
Net Charge0
Average Mass1362.213
Monoisotopic Mass1361.21328
SMILESCC(=O)N[C@H]1[C@H](O[C@H]2[C@@H](O)[C@@H](COS(=O)(=O)O)O[C@@H](O[C@@H]([C@H](O)[C@H](CO)NC(C)=O)[C@H](O)COS(=O)(=O)O)[C@@H]2O)O[C@H](COS(=O)(=O)O)[C@@H](O[C@@H]2O[C@H](COS(=O)(=O)O)[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
WURCSWURCS=2.0/4,5,4/[h2122h_2*NCC/3=O_6*OSO/3=O/3=O][a2112h-1b_1-5_6*OSO/3=O/3=O][a2122h-1b_1-5_2*NCC/3=O_6*OSO/3=O/3=O][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3-2-4/a4-b1_b3-c1_c4-d1_d3-e2
InChIInChI=1S/C39H67N3O41S4/c1-11(45)40-14(5-43)23(51)30(17(50)7-72-84(60,61)62)79-36-28(56)33(25(53)18(76-36)8-73-85(63,64)65)81-35-22(42-13(3)47)27(55)31(20(78-35)10-75-87(69,70)71)80-37-29(57)34(26(54)19(77-37)9-74-86(66,67)68)83-39(38(58)59)4-15(48)21(41-12(2)46)32(82-39)24(52)16(49)6-44/h14-37,43-44,48-57H,4-10H2,1-3H3,(H,40,45)(H,41,46)(H,42,47)(H,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)/t14-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25-,26-,27+,28+,29+,30+,31+,32+,33-,34-,35-,36-,37-,39-/m0/s1
InChIKeyLADOXPDLQWIWKW-ZCXNWBRHSA-N
ChEBI Ontology
Outgoing Relation(s)
(2S,4S,5R,6R)-5-Acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5S)-5-acetamido-2,4,6-trihydroxy-1-sulfooxyhexan-3-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CHEBI:152302) is a oligosaccharide sulfate (CHEBI:37909)
Manual XrefsDatabases
G61245NCGlyTouCan
G61245NCGlyGen