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CHEBI:153443 - (2S,4S,5R,6R)-5-Acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-5-acetamido-6-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-4-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
| Formula | C39H67N3O32S |
| Net Charge | 0 |
| Average Mass | 1122.021 |
| Monoisotopic Mass | 1121.34284 |
| SMILES | CC(=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](O)CO)[C@H](CO)NC(C)=O)[C@@H]2O)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=2.0/5,5,4/[h2112h_2*NCC/3=O][a2112h-1b_1-5_6*OSO/3=O/3=O][a2122h-1b_1-5_2*NCC/3=O][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3-4-5/a3-b1_b3-c1_c4-d1_d3-e2 |
| InChI | InChI=1S/C39H67N3O32S/c1-11(48)40-14(5-43)30(23(54)16(52)6-44)70-36-28(59)33(26(57)20(69-36)10-66-75(63,64)65)72-35-22(42-13(3)50)27(58)31(19(9-47)68-35)71-37-29(60)34(25(56)18(8-46)67-37)74-39(38(61)62)4-15(51)21(41-12(2)49)32(73-39)24(55)17(53)7-45/h14-37,43-47,51-60H,4-10H2,1-3H3,(H,40,48)(H,41,49)(H,42,50)(H,61,62)(H,63,64,65)/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 |
| InChIKey | GOCZYSOEJTTXJE-ZNGXFINWSA-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-[(2R,3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-3,5-dihydroxy-6-(sulfooxymethyl)oxan-4-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:153443) is a oligosaccharide sulfate (CHEBI:37909) |