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

Preferred term

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

Type

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

Broader concept

charge

  • 0

formula

  • C54H89N3O42

inchi

  • InChI=1S/C54H89N3O42/c1-13(65)55-25-16(68)4-53(51(83)84,97-42(25)28(71)18(70)6-58)96-22(10-62)32(75)43-26(56-14(2)66)17(69)5-54(98-43,52(85)86)99-45-31(74)21(9-61)90-50(38(45)81)94-41-27(57-15(3)67)47(88-19(7-59)29(41)72)95-44-30(73)20(8-60)89-49(37(44)80)93-40-24(12-64)91-48(36(79)34(40)77)92-39-23(11-63)87-46(82)35(78)33(39)76/h16-50,58-64,68-82H,4-12H2,1-3H3,(H,55,65)(H,56,66)(H,57,67)(H,83,84)(H,85,86)/t16-,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-,48-,49+,50-,53+,54-/m0/s1

inchikey

  • XVPJEIDWWPPKQV-LUOVNWQDSA-N

mass

  • 1452.285

monoisotopicmass

  • 1451.49206

smiles

  • O1[C@H]([C@H](NC(=O)C)[C@@H](O)C[C@]1(O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](NC(=O)C)[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]5CO)O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@@H]6CO)O)O[C@@H]([C@@H]3O)CO)O[C@@H]([C@@H]2O)CO)C(O)=O)[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)CO

subset

  • 2_STAR

synonym RELATED

  • 5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosylonic acid-(2->8)-5-acetamido-3,5-dideoxy-D-glycero-alpha-D-galacto-non-2-ulopyranosylonic acid-(2->3)-beta-D-galacto-hexopyranosyl-(1->3)-2-acetamido-2-deoxy-beta-D-galacto-hexopyranosyl-(1->3)-alpha-D-galacto-hexopyranosyl-(1->4)-beta-D-galacto-hexopyranosyl-(1->4)-beta-D-gluco-hexopyranose
  • NeuAc(a2-8)NeuAc(a2-3)Gal(b1-3)GalNAc(b1-3)Gal(a1-4)Gal(b1-4)b-Glc
  • WURCS=2.0/5,7,6/[a2122h-1b_1-5][a2112h-1b_1-5][a2112h-1a_1-5][a2112h-1b_1-5_2*NCC/3=O][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3-4-2-5-5/a4-b1_b4-c1_c3-d1_d3-e1_e3-f2_f8-g2

In other languages

URI

http://www.irandoc.acir/onto/irandoc/CHEBI:151912

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