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

Preferred term

(2r,4s,5r,6r)-5-acetamido-2-[(2r,3s,4r,5s)-5-acetamido-4-[(2r,3r,4r,5s,6r)-4-[(2s,4s,5r,6r)-5-acetamido-2-carboxy-4-hydroxy-6-[(1r,2r)-1,2,3-trihydroxypropyl]oxan-2-yl]oxy-5-[(2s,3r,4r,5r,6r)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-hydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,6-trihydroxyhexoxy]-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

  • C44H74N4O32

inchi

  • InChI=1S/C44H74N4O32/c1-13(54)45-17(7-49)34(30(65)22(62)12-73-43(41(69)70)5-18(58)25(46-14(2)55)36(78-43)28(63)20(60)8-50)76-40-33(68)38(35(24(11-53)75-40)77-39-27(48-16(4)57)32(67)31(66)23(10-52)74-39)80-44(42(71)72)6-19(59)26(47-15(3)56)37(79-44)29(64)21(61)9-51/h17-40,49-53,58-68H,5-12H2,1-4H3,(H,45,54)(H,46,55)(H,47,56)(H,48,57)(H,69,70)(H,71,72)/t17-,18-,19-,20+,21+,22+,23+,24+,25+,26+,27+,28+,29+,30-,31-,32+,33+,34+,35-,36+,37+,38+,39-,40-,43+,44-/m0/s1

inchikey

  • OESGQEPGZXXVEW-OMSKHVIXSA-N

mass

  • 1171.072

monoisotopicmass

  • 1170.42862

smiles

  • O([C@H]1[C@@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2NC(=O)C)CO)[C@H](O[C@@H](O[C@@H]([C@@H](O)[C@H](O)CO[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](NC(=O)C)CO)[C@@H]1O)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

subset

  • 2_STAR

synonym RELATED

  • WURCS=2.0/4,5,4/[h2112h_2*NCC/3=O][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O][a2112h-1b_1-5_2*NCC/3=O]/1-2-3-4-3/a3-b1_a6-e2_b3-c2_b4-d1

In other languages

URI

http://www.irandoc.acir/onto/irandoc/CHEBI:155006

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