CHEBI:156956 - (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,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-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(sulfooxymethyl)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

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
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,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-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(sulfooxymethyl)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:156956
Stars This entity has been manually annotated by a third party.
Submitter Gareth Owen
Supplier Information
Download Molfile XML SDF
Formula C53H90N4O45S2
Net Charge 0
Average Mass 1567.410
Monoisotopic Mass 1566.43185
InChI InChI=1S/C53H90N4O45S2/c1-14(64)54-18(6-58)40(30(71)20(69)7-59)96-49-37(78)44(32(73)22(9-61)91-49)99-47-28(56-16(3)66)35(76)41(25(94-47)12-89-103(83,84)85)97-50-38(79)45(33(74)23(10-62)92-50)100-48-29(57-17(4)67)36(77)42(26(95-48)13-90-104(86,87)88)98-51-39(80)46(34(75)24(11-63)93-51)102-53(52(81)82)5-19(68)27(55-15(2)65)43(101-53)31(72)21(70)8-60/h18-51,58-63,68-80H,5-13H2,1-4H3,(H,54,64)(H,55,65)(H,56,66)(H,57,67)(H,81,82)(H,83,84,85)(H,86,87,88)/t18-,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 NEJMDTYEBQNGLH-LACXBUBDSA-N
SMILES S(OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]3COS(O)(=O)=O)O[C@H]4[C@@H](O)[C@H](O[C@@H](O[C@H]([C@@H](NC(=O)C)CO)[C@@H](O)[C@H](O)CO)[C@@H]4O)CO)O[C@@H]([C@@H]2O)CO)[C@H](NC(=O)C)[C@@H](O)[C@@H]1O[C@@H]5O[C@@H]([C@H](O)[C@H](O[C@]6(O[C@H]([C@H](NC(=O)C)[C@@H](O)C6)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]5O)CO)(O)(=O)=O
ChEBI Ontology
Outgoing (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,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-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-2-(sulfooxymethyl)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:156956) is a carbohydrates and carbohydrate derivatives (CHEBI:78616)
Synonym Source
WURCS=2.0/4,7,6/[h2112h_2*NCC/3=O][a2112h-1b_1-5][a2122h-1b_1-5_2*NCC/3=O_6*OSO/3=O/3=O][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3-2-3-2-4/a3-b1_b3-c1_c4-d1_d3-e1_e4-f1_f3-g2 SUBMITTER
Manual Xrefs Databases
G99041WC GlyGen
G99041WC GlyTouCan
View more database links