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CHEBI:152736 - (2S,4S,5R,6R)-5-Acetamido-6-[(1R,2R)-1-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-2,3-dihydroxypropyl]-2-[(3R,4S,5S,6R)-2-[(3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxyoxane-2-carboxylic acid

Default Structure
ChEBI IDCHEBI:152736
ChEBI Name(2S,4S,5R,6R)-5-Acetamido-6-[(1R,2R)-1-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-2,3-dihydroxypropyl]-2-[(3R,4S,5S,6R)-2-[(3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxyoxane-2-carboxylic acid
Stars
SubmitterGareth Owen
DownloadsMolfile
FormulaC42H69N3O32
Net Charge0
Average Mass1128.003
Monoisotopic Mass1127.38642
SMILESCC(=O)N[C@H]1[C@H]([C@H](O[C@]2(C(=O)O)C[C@H](O)[C@@H](NC(C)=O)[C@H]([C@H](O)[C@H](O)CO)O2)[C@H](O)CO)O[C@@](O[C@H]2[C@@H](O)[C@@H](CO)OC(O[C@H]3[C@@H](O)[C@@H](CO)OC(O[C@H]4[C@H](O)[C@@H](NC(C)=O)C(O)O[C@@H]4CO)[C@@H]3O)[C@@H]2O)(C(=O)O)C[C@@H]1O
WURCSWURCS=2.0/3,5,4/[a2122h-1x_1-5_2*NCC/3=O][a2112h-1x_1-5][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-2-3-3/a4-b1_b3-c1_c3-d2_d7-e2
InChIInChI=1S/C42H69N3O32/c1-11(51)43-21-14(54)4-41(39(65)66,75-32(21)24(58)16(56)6-46)74-30(17(57)7-47)33-22(44-12(2)52)15(55)5-42(76-33,40(67)68)77-35-26(60)19(9-49)71-38(29(35)63)73-34-25(59)18(8-48)70-37(28(34)62)72-31-20(10-50)69-36(64)23(27(31)61)45-13(3)53/h14-38,46-50,54-64H,4-10H2,1-3H3,(H,43,51)(H,44,52)(H,45,53)(H,65,66)(H,67,68)/t14-,15-,16+,17+,18+,19+,20+,21+,22+,23+,24+,25-,26-,27+,28+,29+,30+,31+,32+,33+,34-,35-,36?,37?,38?,41+,42-/m0/s1
InChIKeyBKVNSQOKNPPTCM-YOINKZPTSA-N
ChEBI Ontology
Outgoing Relation(s)
(2S,4S,5R,6R)-5-Acetamido-6-[(1R,2R)-1-[(2S,4S,5R,6R)-5-acetamido-2-carboxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-2,3-dihydroxypropyl]-2-[(3R,4S,5S,6R)-2-[(3R,4S,5S,6R)-2-[(2R,3S,4R,5R)-5-acetamido-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxyoxane-2-carboxylic acid (CHEBI:152736) is a neuraminic acids (CHEBI:25508)
Synonyms  Source
5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosylonic acid-(2->7)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosylonic acid-(2->3)-D-galacto-hexopyranosyl-(1->3)-D-galacto-hexopyranosyl-(1->4)-2-acetamido-2-deoxy-D-gluco-hexopyranoseSUBMITTER
NeuAc(a2-7)NeuAc(a2-3)Gal(?1-3)Gal(?1-4)GlcNAcSUBMITTER
Manual XrefsDatabases
G63721FFGlyGen
G63721FFGlyTouCan