EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:154915 - N-[(2S,3R,4R,5S,6R)-5-[(2S,3S,4S,5R,6R)-4-[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-Acetamido-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-2-[(2R,3S,4R,5S)-5-acetamido-1,2,4,6-tetrahydroxyhexan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

Default Structure
ChEBI IDCHEBI:154915
ChEBI NameN-[(2S,3R,4R,5S,6R)-5-[(2S,3S,4S,5R,6R)-4-[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-Acetamido-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-2-[(2R,3S,4R,5S)-5-acetamido-1,2,4,6-tetrahydroxyhexan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
Stars
SubmitterGareth Owen
DownloadsMolfile
FormulaC74H126N4O54
Net Charge0
Average Mass1935.796
Monoisotopic Mass1934.72364
SMILESCC(=O)N[C@H]1[C@H](O[C@@H]([C@H](O)[C@H](CO)NC(C)=O)[C@H](O)CO)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](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]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H]3NC(C)=O)[C@@H](O)[C@H](O[C@H]3O[C@H](CO)[C@@H](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]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]4O)[C@H]3NC(C)=O)[C@@H]2O)[C@@H]1O
WURCSWURCS=2.0/6,11,10/[h2122h_2*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5][a1221m-1a_1-5][a2112h-1b_1-5]/1-2-3-4-2-5-6-4-2-5-6/a4-b1_b4-c1_c3-d1_c6-h1_d2-e1_e3-f1_e4-g1_h2-i1_i3-j1_i4-k1
InChIInChI=1S/C74H126N4O54/c1-17-36(93)45(102)51(108)68(114-17)128-60-34(77-21(5)90)66(121-30(14-86)58(60)126-70-53(110)47(104)39(96)25(9-81)116-70)131-63-49(106)41(98)27(11-83)118-73(63)113-16-32-43(100)62(55(112)72(123-32)125-57-29(13-85)120-65(33(44(57)101)76-20(4)89)124-56(24(92)8-80)38(95)23(7-79)75-19(3)88)130-74-64(50(107)42(99)28(12-84)119-74)132-67-35(78-22(6)91)61(129-69-52(109)46(103)37(94)18(2)115-69)59(31(15-87)122-67)127-71-54(111)48(105)40(97)26(10-82)117-71/h17-18,23-74,79-87,92-112H,7-16H2,1-6H3,(H,75,88)(H,76,89)(H,77,90)(H,78,91)/t17-,18-,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-,52+,53+,54+,55-,56+,57+,58+,59+,60+,61+,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74+/m0/s1
InChIKeyDLKFDIBMCPCMSC-OBGWFVPXSA-N
ChEBI Ontology
Outgoing Relation(s)
N-[(2S,3R,4R,5S,6R)-5-[(2S,3S,4S,5R,6R)-4-[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-Acetamido-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3-[(2S,3R,4R,5S,6R)-3-acetamido-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,5-dihydroxyoxan-2-yl]oxy-2-[(2R,3S,4R,5S)-5-acetamido-1,2,4,6-tetrahydroxyhexan-3-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (CHEBI:154915) is a carbohydrates and carbohydrate derivatives (CHEBI:78616)
Manual XrefsDatabases
G87690VKGlyTouCan
G87690VKGlyGen