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

Preferred term

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

  • C33H57N3O25

inchi

  • InChI=1S/C33H57N3O25/c1-10(42)34-12(4-37)27(22(49)15(46)9-56-33(32(54)55)3-13(44)19(36-18(47)8-41)28(61-33)21(48)14(45)5-38)59-31-26(53)29(24(51)17(7-40)58-31)60-30-20(35-11(2)43)25(52)23(50)16(6-39)57-30/h12-17,19-31,37-41,44-46,48-53H,3-9H2,1-2H3,(H,34,42)(H,35,43)(H,36,47)(H,54,55)/t12-,13-,14+,15+,16+,17+,19+,20+,21+,22-,23+,24-,25+,26+,27+,28+,29-,30-,31-,33+/m0/s1

inchikey

  • PWPUXDPNHZBUQT-YHNLRKJYSA-N

mass

  • 895.815

monoisotopicmass

  • 895.32811

smiles

  • O([C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@@H]1O)CO)O[C@@H]([C@@H](O)[C@H](O)CO[C@]2(O[C@H]([C@H](NC(=O)CO)[C@@H](O)C2)[C@H](O)[C@H](O)CO)C(O)=O)[C@@H](NC(=O)C)CO)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3NC(=O)C)CO

subset

  • 2_STAR

synonym RELATED

  • WURCS=2.0/4,4,3/[h2112h_2*NCC/3=O][a2112h-1b_1-5][a2122h-1b_1-5_2*NCC/3=O][Aad21122h-2a_2-6_5*NCCO/3=O]/1-2-3-4/a3-b1_a6-d2_b3-c1

In other languages

URI

http://www.irandoc.acir/onto/irandoc/CHEBI:151931

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