NP-MRD: Showing NP-Card for A-D-Mannopyranosyl-(1->2)-a-D-glucopyran (NP0007080)

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Record Information

Version

2.0

Created at

2020-12-09 03:58:07 UTC

Updated at

2021-07-15 16:56:36 UTC

NP-MRD ID

NP0007080

Secondary Accession Numbers

None

Natural Product Identification

Common Name

A-D-Mannopyranosyl-(1->2)-a-D-glucopyran

Provided By

NPAtlas

Description

SCHEMBL1764802 belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. A-D-Mannopyranosyl-(1->2)-a-D-glucopyran is found in Petrotoga miotherma. Based on a literature review very few articles have been published on SCHEMBL1764802.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118373D          

 55 56  0  0  0  0            999 V2000
   -1.6457   -1.3468   -3.0121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5438   -1.7512   -2.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7330   -2.1434   -2.8486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3593   -1.8065   -0.8184 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6005   -3.2612   -0.3706 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7627   -3.7766   -0.8923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1966   -1.4232   -0.2427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2527   -0.5302    0.7776 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9177   -1.0433    2.0206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3013   -0.2478    3.0666 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5207   -0.7198    3.8052 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6430   -0.8063    3.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4861    1.1865    2.6129 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5336    2.0526    3.7148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2974    1.4826    1.7349 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2004    2.8370    1.5788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5217    0.7257    0.4382 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6966    0.4287   -0.1694 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9091    1.0958   -1.3540 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0222    1.9271   -1.0928 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0819    1.2156   -0.5896 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2226    2.2011   -0.3447 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3201    1.5033    0.1681 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4611    0.1340   -1.5676 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1526   -1.1110   -1.0175 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6778    0.3689   -2.8454 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9557    1.6509   -3.2733 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1800    0.2028   -2.5392 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5313    0.7416   -3.6460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6304   -2.0945   -2.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1905   -1.2493   -0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7195   -3.2016    0.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6994   -3.8784   -0.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3290   -4.1942   -0.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3501   -0.2641    0.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4590   -0.2328    3.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2931   -1.6446    4.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7385    0.0592    4.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4879   -0.5511    3.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4214    1.3358    2.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6415    2.4145    3.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7691    3.0636    1.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0577    1.4283   -0.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0299    1.7198   -1.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8459    0.7467    0.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8718    2.9025    0.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4899    2.7570   -1.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0267    0.8161    0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5510    0.1328   -1.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8757   -1.4496   -0.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6115    1.5846   -4.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9416   -0.8531   -2.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7065    0.2372   -4.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
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 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 17  8  1  0  0  0  0
 28 19  1  0  0  0  0
  3 30  1  0  0  0  0
  4 31  1  1  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6 34  1  0  0  0  0
  8 35  1  1  0  0  0
 10 36  1  1  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  6  0  0  0
 14 41  1  0  0  0  0
 15 42  1  1  0  0  0
 16 43  1  0  0  0  0
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 19 45  1  6  0  0  0
 21 46  1  1  0  0  0
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 26 52  1  6  0  0  0
 27 53  1  0  0  0  0
 28 54  1  1  0  0  0
 29 55  1  0  0  0  0
M  END

     RDKit          3D

 55 56  0  0  0  0  0  0  0  0999 V2000
   -1.6457   -1.3468   -3.0121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5438   -1.7512   -2.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7330   -2.1434   -2.8486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3593   -1.8065   -0.8184 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.1966   -1.4232   -0.2427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2527   -0.5302    0.7776 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9177   -1.0433    2.0206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3013   -0.2478    3.0666 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5207   -0.7198    3.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6430   -0.8063    3.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4861    1.1865    2.6129 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5336    2.0526    3.7148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2974    1.4826    1.7349 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2004    2.8370    1.5788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5217    0.7257    0.4382 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6966    0.4287   -0.1694 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9091    1.0958   -1.3540 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0222    1.9271   -1.0928 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0819    1.2156   -0.5896 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2226    2.2011   -0.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3201    1.5033    0.1681 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4611    0.1340   -1.5676 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1526   -1.1110   -1.0175 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9557    1.6509   -3.2733 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1800    0.2028   -2.5392 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5313    0.7416   -3.6460 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4590   -0.2328    3.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2931   -1.6446    4.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7385    0.0592    4.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4879   -0.5511    3.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4214    1.3358    2.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6415    2.4145    3.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6285    1.0303    2.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7691    3.0636    1.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0299    1.7198   -1.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8459    0.7467    0.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8718    2.9025    0.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
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  4  7  1  0
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 17  8  1  0
 28 19  1  0
  3 30  1  0
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 26 52  1  6
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 28 54  1  1
 29 55  1  0
M  END


  Mrv1652306242118373D          

 55 56  0  0  0  0            999 V2000
   -1.6457   -1.3468   -3.0121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5438   -1.7512   -2.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7330   -2.1434   -2.8486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3593   -1.8065   -0.8184 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6005   -3.2612   -0.3706 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7627   -3.7766   -0.8923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1966   -1.4232   -0.2427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2527   -0.5302    0.7776 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9177   -1.0433    2.0206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3013   -0.2478    3.0666 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.6430   -0.8063    3.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4861    1.1865    2.6129 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.2974    1.4826    1.7349 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2004    2.8370    1.5788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5217    0.7257    0.4382 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.9557    1.6509   -3.2733 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1800    0.2028   -2.5392 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5313    0.7416   -3.6460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6304   -2.0945   -2.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1905   -1.2493   -0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7195   -3.2016    0.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6994   -3.8784   -0.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3290   -4.1942   -0.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3501   -0.2641    0.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4590   -0.2328    3.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2931   -1.6446    4.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7385    0.0592    4.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4879   -0.5511    3.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4214    1.3358    2.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6415    2.4145    3.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6285    1.0303    2.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7691    3.0636    1.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0577    1.4283   -0.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0299    1.7198   -1.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8459    0.7467    0.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8718    2.9025    0.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4899    2.7570   -1.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0267    0.8161    0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5510    0.1328   -1.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8757   -1.4496   -0.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9751   -0.4018   -3.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115    1.5846   -4.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9416   -0.8531   -2.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7065    0.2372   -4.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 21 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 17  8  1  0  0  0  0
 28 19  1  0  0  0  0
  3 30  1  0  0  0  0
  4 31  1  1  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6 34  1  0  0  0  0
  8 35  1  1  0  0  0
 10 36  1  1  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  6  0  0  0
 14 41  1  0  0  0  0
 15 42  1  1  0  0  0
 16 43  1  0  0  0  0
 17 44  1  6  0  0  0
 19 45  1  6  0  0  0
 21 46  1  1  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 50  1  6  0  0  0
 25 51  1  0  0  0  0
 26 52  1  6  0  0  0
 27 53  1  0  0  0  0
 28 54  1  1  0  0  0
 29 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007080

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]([H])(O[C@@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]1([H])O[C@@]1([H])O[C@]([H])(C([H])([H])O[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]1([H])O[H])C([H])([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C15H26O14/c16-1-4-7(19)9(21)11(23)14(26-4)29-12-10(22)8(20)5(2-17)27-15(12)28-6(3-18)13(24)25/h4-12,14-23H,1-3H2,(H,24,25)/t4-,5-,6-,7-,8-,9+,10+,11+,12-,14-,15-/m1/s1

> <INCHI_KEY>
YYJFQOMCNVLANJ-DQQOLVOXSA-N

> <FORMULA>
C15H26O14

> <MOLECULAR_WEIGHT>
430.359

> <EXACT_MASS>
430.132255517

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
38.61960728443013

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxypropanoic acid

> <ALOGPS_LOGP>
-3.07

> <JCHEM_LOGP>
-5.0604107759999994

> <ALOGPS_LOGS>
-0.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.09160370409782

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.210150364557205

> <JCHEM_PKA_STRONGEST_BASIC>
-3.049670638159343

> <JCHEM_POLAR_SURFACE_AREA>
236.05999999999995

> <JCHEM_REFRACTIVITY>
85.2101

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.53e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxypropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 55 56  0  0  0  0  0  0  0  0999 V2000
   -1.6457   -1.3468   -3.0121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5438   -1.7512   -2.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7330   -2.1434   -2.8486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3593   -1.8065   -0.8184 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6005   -3.2612   -0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7627   -3.7766   -0.8923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1966   -1.4232   -0.2427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2527   -0.5302    0.7776 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9177   -1.0433    2.0206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3013   -0.2478    3.0666 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5207   -0.7198    3.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6430   -0.8063    3.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4861    1.1865    2.6129 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5336    2.0526    3.7148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2974    1.4826    1.7349 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2004    2.8370    1.5788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5217    0.7257    0.4382 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6966    0.4287   -0.1694 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9091    1.0958   -1.3540 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0222    1.9271   -1.0928 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0819    1.2156   -0.5896 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2226    2.2011   -0.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3201    1.5033    0.1681 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4611    0.1340   -1.5676 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1526   -1.1110   -1.0175 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6778    0.3689   -2.8454 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9557    1.6509   -3.2733 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1800    0.2028   -2.5392 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5313    0.7416   -3.6460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6304   -2.0945   -2.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1905   -1.2493   -0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7195   -3.2016    0.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6994   -3.8784   -0.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3290   -4.1942   -0.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3501   -0.2641    0.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4590   -0.2328    3.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2931   -1.6446    4.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7385    0.0592    4.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4879   -0.5511    3.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4214    1.3358    2.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6415    2.4145    3.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6285    1.0303    2.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7691    3.0636    1.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0577    1.4283   -0.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0299    1.7198   -1.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8459    0.7467    0.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8718    2.9025    0.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4899    2.7570   -1.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0267    0.8161    0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5510    0.1328   -1.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8757   -1.4496   -0.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9751   -0.4018   -3.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115    1.5846   -4.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9416   -0.8531   -2.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7065    0.2372   -4.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 17  8  1  0
 28 19  1  0
  3 30  1  0
  4 31  1  1
  5 32  1  0
  5 33  1  0
  6 34  1  0
  8 35  1  1
 10 36  1  1
 11 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  6
 14 41  1  0
 15 42  1  1
 16 43  1  0
 17 44  1  6
 19 45  1  6
 21 46  1  1
 22 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  6
 25 51  1  0
 26 52  1  6
 27 53  1  0
 28 54  1  1
 29 55  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  O   UNK     0      -1.646  -1.347  -3.012  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.544  -1.751  -2.240  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.733  -2.143  -2.849  0.00  0.00           O+0
HETATM    4  C   UNK     0      -2.359  -1.807  -0.818  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.600  -3.261  -0.371  0.00  0.00           C+0
HETATM    6  O   UNK     0      -3.763  -3.777  -0.892  0.00  0.00           O+0
HETATM    7  O   UNK     0      -1.197  -1.423  -0.243  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.253  -0.530   0.778  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.918  -1.043   2.021  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.301  -0.248   3.067  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.521  -0.720   3.805  0.00  0.00           C+0
HETATM   12  O   UNK     0      -3.643  -0.806   3.002  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.486   1.187   2.613  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.534   2.053   3.715  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.297   1.483   1.735  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.200   2.837   1.579  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.522   0.726   0.438  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.697   0.429  -0.169  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.909   1.096  -1.354  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.022   1.927  -1.093  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.082   1.216  -0.590  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.223   2.201  -0.345  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.320   1.503   0.168  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.461   0.134  -1.568  0.00  0.00           C+0
HETATM   25  O   UNK     0       3.153  -1.111  -1.018  0.00  0.00           O+0
HETATM   26  C   UNK     0       2.678   0.369  -2.845  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.956   1.651  -3.273  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.180   0.203  -2.539  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.531   0.742  -3.646  0.00  0.00           O+0
HETATM   30  H   UNK     0      -4.630  -2.095  -2.430  0.00  0.00           H+0
HETATM   31  H   UNK     0      -3.191  -1.249  -0.291  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.720  -3.202   0.737  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.699  -3.878  -0.538  0.00  0.00           H+0
HETATM   34  H   UNK     0      -4.329  -4.194  -0.189  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.350  -0.264   0.880  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.459  -0.233   3.801  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.293  -1.645   4.368  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.739   0.059   4.580  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.488  -0.551   3.475  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.421   1.336   2.047  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.642   2.414   3.855  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.629   1.030   2.185  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.769   3.064   1.475  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.058   1.428  -0.222  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.030   1.720  -1.609  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.846   0.747   0.391  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.872   2.902   0.437  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.490   2.757  -1.243  0.00  0.00           H+0
HETATM   49  H   UNK     0       5.027   0.816   0.817  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.551   0.133  -1.749  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.876  -1.450  -0.439  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.975  -0.402  -3.559  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.611   1.585  -4.017  0.00  0.00           H+0
HETATM   54  H   UNK     0       0.942  -0.853  -2.343  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.707   0.237  -4.475  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2   30                                                       
CONECT    4    2    5    7   31                                             
CONECT    5    4    6   32   33                                             
CONECT    6    5   34                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9   17   35                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   13   36                                             
CONECT   11   10   12   37   38                                             
CONECT   12   11   39                                                       
CONECT   13   10   14   15   40                                             
CONECT   14   13   41                                                       
CONECT   15   13   16   17   42                                             
CONECT   16   15   43                                                       
CONECT   17   15   18    8   44                                             
CONECT   18   17   19                                                       
CONECT   19   18   20   28   45                                             
CONECT   20   19   21                                                       
CONECT   21   20   22   24   46                                             
CONECT   22   21   23   47   48                                             
CONECT   23   22   49                                                       
CONECT   24   21   25   26   50                                             
CONECT   25   24   51                                                       
CONECT   26   24   27   28   52                                             
CONECT   27   26   53                                                       
CONECT   28   26   29   19   54                                             
CONECT   29   28   55                                                       
CONECT   30    3                                                            
CONECT   31    4                                                            
CONECT   32    5                                                            
CONECT   33    5                                                            
CONECT   34    6                                                            
CONECT   35    8                                                            
CONECT   36   10                                                            
CONECT   37   11                                                            
CONECT   38   11                                                            
CONECT   39   12                                                            
CONECT   40   13                                                            
CONECT   41   14                                                            
CONECT   42   15                                                            
CONECT   43   16                                                            
CONECT   44   17                                                            
CONECT   45   19                                                            
CONECT   46   21                                                            
CONECT   47   22                                                            
CONECT   48   22                                                            
CONECT   49   23                                                            
CONECT   50   24                                                            
CONECT   51   25                                                            
CONECT   52   26                                                            
CONECT   53   27                                                            
CONECT   54   28                                                            
CONECT   55   29                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  112    0
END

RDKit          3D

55 56  0  0  0  0  0  0  0  0999 V2000
   -1.6457   -1.3468   -3.0121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5438   -1.7512   -2.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7330   -2.1434   -2.8486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3593   -1.8065   -0.8184 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6005   -3.2612   -0.3706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7627   -3.7766   -0.8923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1966   -1.4232   -0.2427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2527   -0.5302    0.7776 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9177   -1.0433    2.0206 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3013   -0.2478    3.0666 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5207   -0.7198    3.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6430   -0.8063    3.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4861    1.1865    2.6129 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5336    2.0526    3.7148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2974    1.4826    1.7349 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2004    2.8370    1.5788 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5217    0.7257    0.4382 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6966    0.4287   -0.1694 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9091    1.0958   -1.3540 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0222    1.9271   -1.0928 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0819    1.2156   -0.5896 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2226    2.2011   -0.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3201    1.5033    0.1681 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4611    0.1340   -1.5676 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1526   -1.1110   -1.0175 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6778    0.3689   -2.8454 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9557    1.6509   -3.2733 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1800    0.2028   -2.5392 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5313    0.7416   -3.6460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6304   -2.0945   -2.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1905   -1.2493   -0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7195   -3.2016    0.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6994   -3.8784   -0.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3290   -4.1942   -0.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3501   -0.2641    0.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4590   -0.2328    3.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2931   -1.6446    4.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7385    0.0592    4.5802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4879   -0.5511    3.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4214    1.3358    2.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6415    2.4145    3.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6285    1.0303    2.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7691    3.0636    1.4752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0577    1.4283   -0.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0299    1.7198   -1.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8459    0.7467    0.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8718    2.9025    0.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4899    2.7570   -1.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0267    0.8161    0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5510    0.1328   -1.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8757   -1.4496   -0.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9751   -0.4018   -3.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6115    1.5846   -4.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9416   -0.8531   -2.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7065    0.2372   -4.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 10 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 17  8  1  0
 28 19  1  0
  3 30  1  0
  4 31  1  1
  5 32  1  0
  5 33  1  0
  6 34  1  0
  8 35  1  1
 10 36  1  1
 11 37  1  0
 11 38  1  0
 12 39  1  0
 13 40  1  6
 14 41  1  0
 15 42  1  1
 16 43  1  0
 17 44  1  6
 19 45  1  6
 21 46  1  1
 22 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  6
 25 51  1  0
 26 52  1  6
 27 53  1  0
 28 54  1  1
 29 55  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxypropanoate	Generator

Chemical Formula

C₁₅H₂₆O₁₄

Average Mass

430.3590 Da

Monoisotopic Mass

430.13226 Da

IUPAC Name

(2R)-2-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxypropanoic acid

Traditional Name

(2R)-2-{[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-{[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3-hydroxypropanoic acid

CAS Registry Number

Not Available

SMILES

OCC(O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)C(O)=O

InChI Identifier

InChI=1S/C15H26O14/c16-1-4-7(19)9(21)11(23)14(26-4)29-12-10(22)8(20)5(2-17)27-15(12)28-6(3-18)13(24)25/h4-12,14-23H,1-3H2,(H,24,25)/t4-,5-,6?,7-,8-,9+,10+,11+,12-,14-,15-/m1/s1

InChI Key

YYJFQOMCNVLANJ-DQQOLVOXSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Petrotoga miotherma	NPAtlas	17521333

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Disaccharide
Glycosyl compound
O-glycosyl compound
Beta-hydroxy acid
Glyceric_acid
Oxane
Hydroxy acid
Secondary alcohol
Organoheterocyclic compound
Polyol
Acetal
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Primary alcohol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organooxygen compound
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-3.1	ALOGPS
logP	-5.1	ChemAxon
logS	-0.09	ALOGPS
pKa (Strongest Acidic)	3.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	236.06 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	85.21 m³·mol⁻¹	ChemAxon
Polarizability	38.62 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA010770

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78437542

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

67153270

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for A-D-Mannopyranosyl-(1->2)-a-D-glucopyran (NP0007080)

MOL for NP0007080 (A-D-Mannopyranosyl-(1->2)-a-D-glucopyran)

3D MOL for NP0007080 (A-D-Mannopyranosyl-(1->2)-a-D-glucopyran)

3D SDF for NP0007080 (A-D-Mannopyranosyl-(1->2)-a-D-glucopyran)

3D-SDF for NP0007080 (A-D-Mannopyranosyl-(1->2)-a-D-glucopyran)

PDB for NP0007080 (A-D-Mannopyranosyl-(1->2)-a-D-glucopyran)

3D PDB for NP0007080 (A-D-Mannopyranosyl-(1->2)-a-D-glucopyran)

SMILES for NP0007080 (A-D-Mannopyranosyl-(1->2)-a-D-glucopyran)

INCHI for NP0007080 (A-D-Mannopyranosyl-(1->2)-a-D-glucopyran)

Structure for NP0007080 (A-D-Mannopyranosyl-(1->2)-a-D-glucopyran)

3D Structure for NP0007080 (A-D-Mannopyranosyl-(1->2)-a-D-glucopyran)