CHEBI:154678 - (2S,4S,5R,6R)-5-Acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6S)-2-[[(2R,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]oxymethyl]-3,5-dihydroxy-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name (2S,4S,5R,6R)-5-Acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6S)-2-[[(2R,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]oxymethyl]-3,5-dihydroxy-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
ChEBI ID CHEBI:154678
Stars This entity has been manually annotated by a third party.
Submitter Gareth Owen
Supplier Information No supplier information found for this compound.
Download Molfile XML SDF
Formula C49H82N2O38
Net Charge 0
Average Mass 1307.171
Monoisotopic Mass 1306.45456
InChI InChI=1S/C49H82N2O38/c1-11-23(61)28(66)32(70)44(78-11)86-39-22(51-13(3)58)43(82-19(9-56)37(39)85-45-33(71)29(67)25(63)16(6-53)80-45)77-10-20-27(65)40(34(72)46(83-20)84-36-18(8-55)79-42(74)31(69)30(36)68)87-47-35(73)41(26(64)17(7-54)81-47)89-49(48(75)76)4-14(59)21(50-12(2)57)38(88-49)24(62)15(60)5-52/h11,14-47,52-56,59-74H,4-10H2,1-3H3,(H,50,57)(H,51,58)(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
InChIKey VBSXMJAIGNBXBZ-QSNWHAGISA-N
SMILES O([C@H]1[C@@H](O)[C@H](O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O[C@@H]2CO)O)[C@@H]1O)CO[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)CO)[C@H](O[C@@H]5O[C@H]([C@@H](O)[C@@H](O)[C@@H]5O)C)[C@H]3NC(=O)C)CO)[C@@H]6O[C@@H]([C@H](O)[C@H](O[C@]7(O[C@H]([C@H](NC(=O)C)[C@@H](O)C7)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]6O)CO
ChEBI Ontology
Outgoing (2S,4S,5R,6R)-5-Acetamido-2-[(2S,3R,4S,5S,6R)-2-[(2R,3S,4S,5R,6S)-2-[[(2R,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]oxymethyl]-3,5-dihydroxy-6-[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-4-hydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid (CHEBI:154678) is a neuraminic acids (CHEBI:25508)
Synonyms Sources
5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosylonic acid-(2->3)-beta-D-galacto-hexopyranosyl-(1->3)-[6-deoxy-alpha-L-galacto-hexopyranosyl-(1->3)-[beta-D-galacto-hexopyranosyl-(1->4)]-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->6)]-beta-D-galacto-hexopyranosyl-(1->4)-D-gluco-hexopyranose SUBMITTER
NeuAc(a2-3)Gal(b1-3)[Fuc(a1-3)[Gal(b1-4)]GlcNAc(b1-6)]Gal(b1-4)Glc SUBMITTER
WURCS=2.0/5,7,6/[a2122h-1x_1-5][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O][a1221m-1a_1-5]/1-2-2-3-4-5-2/a4-b1_b3-c1_b6-e1_c3-d2_e3-f1_e4-g1 SUBMITTER
Manual Xrefs Databases
G86761WD GlyTouCan
G86761WD GlyGen
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