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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,3r,4s,5r,6r)-6-[(2s,3r,4s,5r)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-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,3r,4s,5r,6r)-6-[(2s,3r,4s,5r)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-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,3r,4s,5r,6r)-6-[(2s,3r,4s,5r)-2-acetamido-1,4,5,6-tetrahydroxyhexan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-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

  • C25H44N2O20

inchi

  • InChI=1S/C25H44N2O20/c1-8(32)26-9(3-28)21(16(37)11(34)4-29)46-23-20(41)19(40)18(39)13(45-23)7-44-25(24(42)43)2-10(33)15(27-14(36)6-31)22(47-25)17(38)12(35)5-30/h9-13,15-23,28-31,33-35,37-41H,2-7H2,1H3,(H,26,32)(H,27,36)(H,42,43)/t9-,10-,11+,12+,13+,15+,16-,17+,18-,19-,20+,21+,22+,23-,25+/m0/s1

inchikey

  • PUGMEXATLJASQT-GJCMYRCDSA-N

mass

  • 692.621

monoisotopicmass

  • 692.24874

smiles

  • O1[C@H]([C@H](NC(=O)CO)[C@@H](O)C[C@]1(OC[C@H]2O[C@@H](O[C@H]([C@@H](NC(=O)C)CO)[C@@H](O)[C@H](O)CO)[C@H](O)[C@@H](O)[C@H]2O)C(O)=O)[C@H](O)[C@H](O)CO

subset

  • 2_STAR

synonym RELATED

  • WURCS=2.0/3,3,2/[h2112h_2*NCC/3=O][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCCO/3=O]/1-2-3/a3-b1_b6-c2

In other languages

URI

http://www.irandoc.acir/onto/irandoc/CHEBI:148987

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