EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:148223 - (2R,4S,5R,6R)-5-Acetamido-2-[[(2R,3S,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-4-[(2R,3R,4S,5R,6S)-6-carboxy-3,5-dihydroxy-4-sulfooxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-[(3R,4R,5R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Default Structure
ChEBI IDCHEBI:148223
ChEBI Name(2R,4S,5R,6R)-5-Acetamido-2-[[(2R,3S,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-4-[(2R,3R,4S,5R,6S)-6-carboxy-3,5-dihydroxy-4-sulfooxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-[(3R,4R,5R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Stars
SubmitterGareth Owen
DownloadsMolfile
FormulaC34H55NO32S
Net Charge0
Average Mass1021.856
Monoisotopic Mass1021.24279
SMILESCC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@@](OC[C@H]2O[C@@H](O[C@@H]3COC(O)[C@H](O)[C@H]3O)[C@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](C(=O)O)[C@@H](O)[C@H](OS(=O)(=O)O)[C@H]4O)[C@H]3O)[C@H]2O)(C(=O)O)C[C@@H]1O
WURCSWURCS=2.0/4,5,4/[a212h-1x_1-5][a2112h-1b_1-5][a2122A-1b_1-5_3*OSO/3=O/3=O][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-2-3-4/a4-b1_b3-c1_b6-e2_c3-d1
InChIInChI=1S/C34H55NO32S/c1-7(38)35-13-8(39)2-34(33(53)54,66-23(13)14(41)9(40)3-36)59-6-12-17(44)25(20(47)30(62-12)61-11-5-58-29(52)18(45)15(11)42)63-31-21(48)24(16(43)10(4-37)60-31)64-32-22(49)26(67-68(55,56)57)19(46)27(65-32)28(50)51/h8-27,29-32,36-37,39-49,52H,2-6H2,1H3,(H,35,38)(H,50,51)(H,53,54)(H,55,56,57)/t8-,9+,10+,11+,12+,13+,14+,15-,16-,17-,18+,19-,20+,21+,22+,23+,24-,25-,26-,27-,29?,30+,31-,32+,34+/m0/s1
InChIKeyKIEIMAHOODTABB-GVGNYKFLSA-N
ChEBI Ontology
Outgoing Relation(s)
(2R,4S,5R,6R)-5-Acetamido-2-[[(2R,3S,4S,5R,6R)-4-[(2S,3R,4S,5S,6R)-4-[(2R,3R,4S,5R,6S)-6-carboxy-3,5-dihydroxy-4-sulfooxyoxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,5-dihydroxy-6-[(3R,4R,5R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CHEBI:148223) is a neuraminic acids (CHEBI:25508)
Synonyms  Source
3-O-sulfo-beta-D-gluco-hexopyranosyluronic acid-(1->3)-beta-D-galacto-hexopyranosyl-(1->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosylonic acid-(2->6)]-beta-D-galacto-hexopyranosyl-(1->4)-D-xylo-pentopyranoseSUBMITTER
GlcA3S(b1-3)Gal(b1-3)[NeuAc(a2-6)]Gal(b1-4)XylSUBMITTER
Manual XrefsDatabases
G19822MGGlyTouCan
G19822MGGlyGen