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

Preferred term

(2s,4s,5r,6r)-5-acetamido-2-[(2s,3r,4r,5r,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-2-[(2r,3s,4s,5r,6s)-3,5-dihydroxy-2-(hydroxymethyl)-6-[(2r,3r,4s,5r,6r)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxyoxan-4-yl]oxy-6-(hydroxymethyl)oxan-4-yl]oxy-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

  • C48H79N3O37

inchi

  • InChI=1S/C48H79N3O37/c1-12(58)49-23-15(61)4-47(45(74)75,85-35(23)26(65)17(63)6-52)87-37-25(51-14(3)60)42(83-39-29(68)20(9-55)79-43(32(39)71)84-38-28(67)19(8-54)78-41(73)31(38)70)81-22(11-57)34(37)82-44-33(72)40(30(69)21(10-56)80-44)88-48(46(76)77)5-16(62)24(50-13(2)59)36(86-48)27(66)18(64)7-53/h15-44,52-57,61-73H,4-11H2,1-3H3,(H,49,58)(H,50,59)(H,51,60)(H,74,75)(H,76,77)/t15-,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-,47-,48-/m0/s1

inchikey

  • ULUNEAHFDUHTGR-DWOZMYCBSA-N

mass

  • 1290.144

monoisotopicmass

  • 1289.43924

smiles

  • O([C@H]1[C@@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O[C@]3(O[C@H]([C@H](NC(=O)C)[C@@H](O)C3)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]2O)CO)[C@H](O[C@@H](O[C@@H]4[C@@H](O)[C@@H](O[C@@H]([C@@H]4O)CO)O[C@H]5[C@H](O)[C@H](O[C@@H](O)[C@@H]5O)CO)[C@@H]1NC(=O)C)CO)[C@]6(O[C@H]([C@H](NC(=O)C)[C@@H](O)C6)[C@H](O)[C@H](O)CO)C(O)=O

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)-[5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosylonic acid-(2->3)]-2-acetamido-2-deoxy-beta-D-galacto-hexopyranosyl-(1->3)-beta-D-galacto-hexopyranosyl-(1->3)-beta-D-gluco-hexopyranose
  • NeuAc(a2-3)Gal(b1-4)[NeuAc(a2-3)]GalNAc(b1-3)Gal(b1-3)b-Glc
  • WURCS=2.0/4,6,5/[a2122h-1b_1-5][a2112h-1b_1-5][a2112h-1b_1-5_2*NCC/3=O][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3-4-2-4/a3-b1_b3-c1_c3-d2_c4-e1_e3-f2

In other languages

URI

http://www.irandoc.acir/onto/irandoc/CHEBI:155094

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