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CHEBI:147546 - (2R,4S,5R,6R)-5-Acetamido-2-[(2R,3S,4R,5S)-5-acetamido-4-[(2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,6-trihydroxyhexoxy]-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](CO)O[C@@H](O[C@@H]([C@@H](O)[C@H](O)CO[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](CO)NC(C)=O)[C@@H]2O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](COS(=O)(=O)O)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O |
| WURCS | WURCS=2.0/5,5,4/[h2112h_2*NCC/3=O][a2112h-1b_1-5][a2122h-1b_1-5_2*NCC/3=O][a2112h-1b_1-5_6*OSO/3=O/3=O][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3-4-5/a3-b1_a6-e2_b3-c1_c4-d1 |
| InChI | InChI=1S/C39H67N3O32S/c1-11(47)40-14(5-43)31(24(54)17(52)9-66-39(38(61)62)4-15(50)21(41-12(2)48)33(74-39)23(53)16(51)6-44)71-37-30(60)34(26(56)18(7-45)68-37)73-35-22(42-13(3)49)27(57)32(19(8-46)69-35)72-36-29(59)28(58)25(55)20(70-36)10-67-75(63,64)65/h14-37,43-46,50-60H,4-10H2,1-3H3,(H,40,47)(H,41,48)(H,42,49)(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 | YRRKTUMQSSCGER-RCLCYYLISA-N |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| (2R,4S,5R,6R)-5-Acetamido-2-[(2R,3S,4R,5S)-5-acetamido-4-[(2R,3R,4S,5S,6R)-4-[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,6-trihydroxyhexoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CHEBI:147546) is a oligosaccharide sulfate (CHEBI:37909) |