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Chemistry, part 1

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Concept information

... > organooxygen compound > carbohydrates and carbohydrate derivatives > carbohydrate derivative > amino sugar > neuraminic acids > (2r,4s,5r,6r)-5-acetamido-2-[[(2r,3r,4r,5r)-5-acetamido-4-[(2r,3r,4r,5s,6r)-3-acetamido-5-[(2s,3r,4s,5s,6r)-4-[(2s,4s,5r,6r)-5-acetamido-2-carboxy-4-hydroxy-6-[(1r,2r)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2s,3s,4r,5s,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1r,2r)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid
... > organooxygen compound > carbohydrates and carbohydrate derivatives > carbohydrate derivative > monosaccharide derivative > ketoaldonic acid derivative > neuraminic acids > (2r,4s,5r,6r)-5-acetamido-2-[[(2r,3r,4r,5r)-5-acetamido-4-[(2r,3r,4r,5s,6r)-3-acetamido-5-[(2s,3r,4s,5s,6r)-4-[(2s,4s,5r,6r)-5-acetamido-2-carboxy-4-hydroxy-6-[(1r,2r)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2s,3s,4r,5s,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1r,2r)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid

Preferred term

(2r,4s,5r,6r)-5-acetamido-2-[[(2r,3r,4r,5r)-5-acetamido-4-[(2r,3r,4r,5s,6r)-3-acetamido-5-[(2s,3r,4s,5s,6r)-4-[(2s,4s,5r,6r)-5-acetamido-2-carboxy-4-hydroxy-6-[(1r,2r)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4-[(2s,3s,4r,5s,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,6-dihydroxyoxan-2-yl]methoxy]-4-hydroxy-6-[(1r,2r)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid  

Type

  • http://www.irandoc.ac.ir/onto/irandoc-meta/Concept

Broader concept

charge

  • 0

formula

  • C50H82N4O36

inchi

  • InChI=1S/C50H82N4O36/c1-13-29(67)34(72)35(73)45(81-13)87-41-28(54-17(5)62)44(86-38-27(53-16(4)61)43(75)82-24(33(38)71)12-80-49(47(76)77)6-18(63)25(51-14(2)59)39(88-49)30(68)20(65)8-55)84-23(11-58)37(41)85-46-36(74)42(32(70)22(10-57)83-46)90-50(48(78)79)7-19(64)26(52-15(3)60)40(89-50)31(69)21(66)9-56/h13,18-46,55-58,63-75H,6-12H2,1-5H3,(H,51,59)(H,52,60)(H,53,61)(H,54,62)(H,76,77)(H,78,79)/t13-,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-,49+,50-/m0/s1

inchikey

  • BAVVWNSMHVPIES-NZUKKPOVSA-N

mass

  • 1315.198

monoisotopicmass

  • 1314.47087

smiles

  • O([C@H]1[C@H](O[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O[C@H]3[C@@H](O)[C@H](OC(O)[C@@H]3NC(=O)C)CO[C@]4(O[C@H]([C@H](NC(=O)C)[C@@H](O)C4)[C@H](O)[C@H](O)CO)C(O)=O)[C@@H]5O[C@@H]([C@H](O)[C@H](O[C@]6(O[C@H]([C@H](NC(=O)C)[C@@H](O)C6)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]5O)CO

subset

  • 2_STAR

synonym RELATED

  • 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosylonic acid-(2->3)-beta-D-galacto-hexopyranosyl-(1->4)-[6-deoxy-alpha-L-galacto-hexopyranosyl-(1->3)]-2-acetamido-2-deoxy-beta-D-gluco-hexopyranosyl-(1->3)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosylonic acid-(2->6)]-2-acetamido-2-deoxy-D-galacto-hexopyranose
  • NeuAc(a2-3)Gal(b1-4)[Fuc(a1-3)]GlcNAc(b1-3)[NeuAc(a2-6)]GalNAc
  • WURCS=2.0/5,6,5/[a2112h-1x_1-5_2*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O][a1221m-1a_1-5][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3-4-5-5/a3-b1_a6-f2_b3-c1_b4-d1_d3-e2

In other languages

URI

http://www.irandoc.acir/onto/irandoc/CHEBI:152737

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