CHEBI:157003 - (2R,4S,5R,6R)-5-Acetamido-2-[[(2R,3R,4R,5R,6R)-5-acetamido-4-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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ChEBI Name (2R,4S,5R,6R)-5-Acetamido-2-[[(2R,3R,4R,5R,6R)-5-acetamido-4-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
ChEBI ID CHEBI:157003
Stars This entity has been manually annotated by a third party.
Submitter Gareth Owen
Supplier Information
Download Molfile XML SDF
Formula C39H65N3O31S
Net Charge 0
Average Mass 1104.000
Monoisotopic Mass 1103.33227
InChI InChI=1S/C39H65N3O31S/c1-10-22(51)26(55)27(56)36(65-10)71-32-21(42-13(4)48)35(68-17(8-45)29(32)69-37-28(57)33(73-74(61,62)63)24(53)16(7-44)67-37)70-30-20(41-12(3)47)34(58)66-18(25(30)54)9-64-39(38(59)60)5-14(49)19(40-11(2)46)31(72-39)23(52)15(50)6-43/h10,14-37,43-45,49-58H,5-9H2,1-4H3,(H,40,46)(H,41,47)(H,42,48)(H,59,60)(H,61,62,63)/t10-,14-,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 RUINXURXPYYOAB-KIGXUFFTSA-N
SMILES S(O[C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)O[C@H]4[C@@H](O)[C@H](O[C@@H](O)[C@@H]4NC(=O)C)CO[C@]5(O[C@H]([C@H](NC(=O)C)[C@@H](O)C5)[C@H](O)[C@H](O)CO)C(O)=O)O[C@@H]([C@@H]1O)CO)(O)(=O)=O
ChEBI Ontology
Outgoing (2R,4S,5R,6R)-5-Acetamido-2-[[(2R,3R,4R,5R,6R)-5-acetamido-4-[(2R,3R,4R,5S,6R)-3-acetamido-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-sulfooxyoxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CHEBI:157003) is a carbohydrates and carbohydrate derivatives (CHEBI:78616)
Synonyms Sources
6-deoxy-alpha-L-galacto-hexopyranosyl-(1->3)-[3-O-sulfo-beta-D-galacto-hexopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosylonic acid-(2->6)]-2-acetamido-2-deoxy-beta-D-galacto-hexopyranose SUBMITTER
Fuc(a1-3)[Gal3S(b1-4)]GlcNAc(b1-3)[NeuAc(a2-6)]b-GalNAc SUBMITTER
WURCS=2.0/5,5,4/[a2112h-1b_1-5_2*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O][a1221m-1a_1-5][a2112h-1b_1-5_3*OSO/3=O/3=O][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3-4-5/a3-b1_a6-e2_b3-c1_b4-d1 SUBMITTER
Manual Xrefs Databases
G44880NI GlyTouCan
G44880NI GlyGen
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