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CHEBI:150446 - N-[(2S,3R,4R,5S,6R)-2-[(2R,3R,4R,5S,6S)-6-[(2R,3S,4R,5R,6S)-5-Acetamido-6-[(2R,3S,4R,5S)-5-acetamido-1,2,4,6-tetrahydroxyhexan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-[[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2R,3S,4S,5S,6R)-3,5-bis[[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

Default Structure
ChEBI IDCHEBI:150446
ChEBI NameN-[(2S,3R,4R,5S,6R)-2-[(2R,3R,4R,5S,6S)-6-[(2R,3S,4R,5R,6S)-5-Acetamido-6-[(2R,3S,4R,5S)-5-acetamido-1,2,4,6-tetrahydroxyhexan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-[[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2R,3S,4S,5S,6R)-3,5-bis[[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
Stars
SubmitterGareth Owen
DownloadsMolfile
FormulaC78H132N6O56
Net Charge0
Average Mass2049.900
Monoisotopic Mass2048.76657
SMILESCC(=O)N[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]([C@H](O)[C@H](CO)NC(C)=O)[C@H](O)CO)O[C@@H]3CO)O[C@@H]2CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H](CO)[C@@H](O)[C@@H]1O
WURCSWURCS=2.0/5,11,10/[h2122h_2*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5][a2112h-1b_1-5]/1-2-3-4-2-5-2-5-2-4-2/a4-b1_b4-c1_c3-d1_c4-i1_c6-j1_d2-e1_d4-g1_e4-f1_g4-h1_j2-k1
InChIInChI=1S/C78H132N6O56/c1-19(96)79-25(7-85)42(103)60(26(102)8-86)132-71-39(82-22(4)99)50(111)63(34(16-94)127-71)136-76-59(120)66(65(137-69-37(80-20(2)97)48(109)43(104)27(9-87)122-69)36(131-76)18-121-77-67(55(116)47(108)31(13-91)126-77)139-70-38(81-21(3)98)49(110)44(105)28(10-88)123-70)138-78-68(140-73-41(84-24(6)101)52(113)62(33(15-93)129-73)135-75-57(118)54(115)46(107)30(12-90)125-75)58(119)64(35(17-95)130-78)133-72-40(83-23(5)100)51(112)61(32(14-92)128-72)134-74-56(117)53(114)45(106)29(11-89)124-74/h25-78,85-95,102-120H,7-18H2,1-6H3,(H,79,96)(H,80,97)(H,81,98)(H,82,99)(H,83,100)(H,84,101)/t25-,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+,52+,53-,54-,55-,56+,57+,58-,59-,60+,61+,62+,63+,64+,65+,66+,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78+/m0/s1
InChIKeyDIVXDBDOOJIGAF-BFWFODQESA-N
ChEBI Ontology
Outgoing Relation(s)
N-[(2S,3R,4R,5S,6R)-2-[(2R,3R,4R,5S,6S)-6-[(2R,3S,4R,5R,6S)-5-Acetamido-6-[(2R,3S,4R,5S)-5-acetamido-1,2,4,6-tetrahydroxyhexan-3-yl]oxy-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-2-[[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-4-[(2R,3S,4S,5S,6R)-3,5-bis[[(2S,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy]-4-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxyoxan-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (CHEBI:150446) is a carbohydrates and carbohydrate derivatives (CHEBI:78616)
Manual XrefsDatabases
G35912PEGlyTouCan
G35912PEGlyGen