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

  • C53H90N4O39

inchi

  • InChI=1S/C53H90N4O39/c1-14(65)54-18(6-58)41(91-50-39(81)45(34(76)24(10-62)88-50)94-48-29(57-17(4)68)43(33(75)23(9-61)86-48)93-49-38(80)37(79)32(74)22(8-60)87-49)31(73)21(71)13-85-47-28(56-16(3)67)36(78)42(26(12-64)90-47)92-51-40(82)46(35(77)25(11-63)89-51)96-53(52(83)84)5-19(69)27(55-15(2)66)44(95-53)30(72)20(70)7-59/h18-51,58-64,69-82H,5-13H2,1-4H3,(H,54,65)(H,55,66)(H,56,67)(H,57,68)(H,83,84)/t18-,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-,51-,53-/m0/s1

inchikey

  • RAVKKJKLLQXJQL-ASSUNJJHSA-N

mass

  • 1407.292

monoisotopicmass

  • 1406.51822

smiles

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

  • WURCS=2.0/4,7,6/[h2112h_2*NCC/3=O][a2112h-1b_1-5][a2122h-1b_1-5_2*NCC/3=O][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3-2-3-2-4/a3-b1_a6-e1_b3-c1_c3-d1_e4-f1_f3-g2

In other languages

URI

http://www.irandoc.acir/onto/irandoc/CHEBI:147649

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