EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:151246 - (2S,4S,5R,6R)-5-Acetamido-2-[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-4-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Default Structure
ChEBI IDCHEBI:151246
ChEBI Name(2S,4S,5R,6R)-5-Acetamido-2-[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-4-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
Stars
SubmitterGareth Owen
DownloadsMolfile
FormulaC49H82N2O38
Net Charge0
Average Mass1307.171
Monoisotopic Mass1306.45456
SMILESCC(=O)N[C@H]1[C@H](O[C@@H]2[C@H](O[C@]3(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O3)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O
WURCSWURCS=2.0/6,7,6/[a2122h-1x_1-5][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O][a2112h-1b_1-5_2*NCC/3=O][a1221m-1a_1-5][a2112h-1a_1-5]/1-2-3-4-2-5-6/a4-b1_b3-c2_b4-d1_d3-e1_e2-f1_e3-g1
InChIInChI=1S/C49H82N2O38/c1-11-23(62)28(67)32(71)44(77-11)87-41-39(86-45-33(72)29(68)25(64)16(6-53)80-45)27(66)18(8-55)81-47(41)85-37-22(51-13(3)59)43(79-17(7-54)26(37)65)84-36-20(10-57)82-46(83-35-19(9-56)78-42(74)31(70)30(35)69)34(73)40(36)89-49(48(75)76)4-14(60)21(50-12(2)58)38(88-49)24(63)15(61)5-52/h11,14-47,52-57,60-74H,4-10H2,1-3H3,(H,50,58)(H,51,59)(H,75,76)/t11-,14-,15+,16+,17+,18+,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-,49-/m0/s1
InChIKeyDCCFUEHJXPYLFV-CSTHTBTASA-N
ChEBI Ontology
Outgoing Relation(s)
(2S,4S,5R,6R)-5-Acetamido-2-[(2R,3S,4R,5R,6S)-3-[(2S,3R,4R,5R,6R)-3-acetamido-5-hydroxy-4-[(2R,3R,4S,5S,6R)-5-hydroxy-6-(hydroxymethyl)-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CHEBI:151246) is a neuraminic acids (CHEBI:25508)
Synonyms  Source
6-deoxy-alpha-L-galacto-hexopyranosyl-(1->2)-[alpha-D-galacto-hexopyranosyl-(1->3)]-beta-D-galacto-hexopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galacto-hexopyranosyl-(1->4)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosylonic acid-(2->3)]-beta-D-galacto-hexopyranosyl-(1->4)-D-gluco-hexopyranoseSUBMITTER
Fuc(a1-2)[Gal(a1-3)]Gal(b1-3)GalNAc(b1-4)[NeuAc(a2-3)]Gal(b1-4)GlcSUBMITTER
Manual XrefsDatabases
G46884ITGlyGen
G46884ITGlyTouCan