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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-[(2r,3r,4s,5s,6r)-2-[(2s,3r,4s,5r)-2-acetamido-1,4,5-trihydroxy-6-sulfooxyhexan-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-[(2r,3r,4s,5s,6r)-2-[(2s,3r,4s,5r)-2-acetamido-1,4,5-trihydroxy-6-sulfooxyhexan-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-[(2r,3r,4s,5s,6r)-2-[(2s,3r,4s,5r)-2-acetamido-1,4,5-trihydroxy-6-sulfooxyhexan-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

  • C25H44N2O22S

inchi

  • InChI=1S/C25H44N2O22S/c1-8(31)26-10(4-28)20(17(37)13(35)7-45-50(42,43)44)47-23-19(39)22(18(38)14(6-30)46-23)49-25(24(40)41)3-11(33)15(27-9(2)32)21(48-25)16(36)12(34)5-29/h10-23,28-30,33-39H,3-7H2,1-2H3,(H,26,31)(H,27,32)(H,40,41)(H,42,43,44)/t10-,11-,12+,13+,14+,15+,16+,17-,18-,19+,20+,21+,22-,23-,25-/m0/s1

inchikey

  • TWXXBZCITIYBEB-IBZOLIMESA-N

mass

  • 756.680

monoisotopicmass

  • 756.21064

smiles

  • S(OC[C@@H](O)[C@H](O)[C@H](O[C@@H]1O[C@@H]([C@H](O)[C@H](O[C@]2(O[C@H]([C@H](NC(=O)C)[C@@H](O)C2)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]1O)CO)[C@@H](NC(=O)C)CO)(O)(=O)=O

subset

  • 2_STAR

synonym RELATED

  • WURCS=2.0/3,3,2/[h2112h_2*NCC/3=O_6*OSO/3=O/3=O][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3/a3-b1_b3-c2

In other languages

URI

http://www.irandoc.acir/onto/irandoc/CHEBI:150214

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