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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)-3-acetamido-4,5-dihydroxy-6-(sulfooxymethyl)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)-3-acetamido-4,5-dihydroxy-6-(sulfooxymethyl)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)-3-acetamido-4,5-dihydroxy-6-(sulfooxymethyl)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

  • C27H47N3O22S

inchi

  • InChI=1S/C27H47N3O22S/c1-9(33)28-12(5-31)23(51-25-18(30-11(3)35)22(42)21(41)16(50-25)8-49-53(45,46)47)20(40)15(38)7-48-27(26(43)44)4-13(36)17(29-10(2)34)24(52-27)19(39)14(37)6-32/h12-25,31-32,36-42H,4-8H2,1-3H3,(H,28,33)(H,29,34)(H,30,35)(H,43,44)(H,45,46,47)/t12-,13-,14+,15+,16+,17+,18+,19+,20-,21+,22+,23+,24+,25-,27+/m0/s1

inchikey

  • YKAOBYIKCABYGS-CBEONDOWSA-N

mass

  • 797.730

monoisotopicmass

  • 797.23719

smiles

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

subset

  • 2_STAR

synonym RELATED

  • WURCS=2.0/3,3,2/[h2112h_2*NCC/3=O][a2122h-1b_1-5_2*NCC/3=O_6*OSO/3=O/3=O][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3/a3-b1_a6-c2

In other languages

URI

http://www.irandoc.acir/onto/irandoc/CHEBI:155670

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