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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:27:07 UTC

Update Date

2022-03-07 02:54:52 UTC

HMDB ID

HMDB0036320

Secondary Accession Numbers

HMDB36320

Metabolite Identification

Common Name

(S)-Skyrin 2-glucoside

Description

(S)-Skyrin 2-glucoside belongs to the class of organic compounds known as hydroxyanthraquinones. Hydroxyanthraquinones are compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group (S)-Skyrin 2-glucoside has been detected, but not quantified in, several different foods, such as black tea, red tea, herbal tea, herbs and spices, and teas (Camellia sinensis). This could make (S)-skyrin 2-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on (S)-Skyrin 2-glucoside.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02241210232D          

 51 57  0  0  0  0            999 V2000
   -3.9304    1.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9304    1.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2160    0.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5029    1.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5029    1.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2160    2.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7886    0.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0755    1.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0755    1.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7886    2.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3612    0.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3516    1.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3516    1.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3612    2.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0755   -1.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0755   -1.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3612   -2.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3516   -1.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3516   -1.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0659   -2.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7790   -1.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7790   -1.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0659   -0.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4935   -2.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2064   -1.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2064   -1.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4935   -0.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7886    3.2057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7886   -0.0963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0659    0.0962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0659   -3.2057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3612   -0.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0659    0.7295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3612    3.2057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7886   -0.7295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9221   -0.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6462    0.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4935   -3.2057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2160    3.2057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7790    1.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4935    0.7295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147    1.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147    1.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4935    2.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7790    1.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0659    2.3797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4935    3.2057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305    2.3797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305    0.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6462    1.1423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 38  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6 40  1  0  0  0  0
  7  8  1  0  0  0  0
  7 29  2  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
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 20 31  2  0  0  0  0
 21 22  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 30  2  0  0  0  0
 24 25  2  0  0  0  0
 24 39  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 37  1  0  0  0  0
 33 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 46  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 50  1  0  0  0  0
 44 45  1  0  0  0  0
 44 49  1  0  0  0  0
 45 46  1  0  0  0  0
 45 48  1  0  0  0  0
 46 47  1  0  0  0  0
 50 51  1  0  0  0  0
M  END

HMDB0036320
     RDKit          3D
(S)-Skyrin 2-glucoside
 79 85  0  0  0  0  0  0  0  0999 V2000
   -1.3418   -4.1269   -4.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8011   -3.7170   -3.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7707   -4.4275   -2.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1852   -4.0346   -1.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1595   -4.7412   -0.6658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6433   -2.9208   -0.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6702   -2.2128   -1.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2606   -2.6038   -2.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0986   -1.0562   -0.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2106   -0.3874   -1.3290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5198   -0.6312    0.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4945   -1.3500    1.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9091   -0.9987    2.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8814   -1.7301    3.2104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3404    0.0913    3.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3644    0.8299    2.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7857    1.9558    3.1689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9803    0.4515    1.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0294    1.1956    0.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3626    0.8385    0.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7490   -0.2789    1.3365 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0544   -0.7137    1.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163   -1.0586    2.8388 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0987   -2.0775    3.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6304   -1.9422    4.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5187   -2.9798    4.6743 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2808   -2.1207    2.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9523   -3.3186    2.3735 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8352   -2.1399    0.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1949   -3.3333    0.0635 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3152   -1.9634    0.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8841   -1.6392   -0.6531 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2596    1.5957   -0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8351    2.6727   -0.9102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7053    3.4579   -1.6526 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4915    3.0026   -0.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4254    2.2612   -0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8586    2.6470   -0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6729    1.9263    0.4198 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0074    4.1418   -1.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8466    4.8174   -2.3624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0775   -2.5249    0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9714   -3.1796    1.2316 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0887   -3.1912   -0.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8626   -2.8624    1.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025   -1.0942   -1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3157    1.3207   -0.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7029    3.2891   -1.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3376    3.4422   -0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7516    6.5641   -1.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.0049    5.1632   -0.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5328    6.7563   -3.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2886    7.1454   -3.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
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 43 76  1  0
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 44 78  1  0
 46 79  1  0
M  END


  Mrv0541 02241210232D          

 51 57  0  0  0  0            999 V2000
   -3.9304    1.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9304    1.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2160    0.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5029    1.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5029    1.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2160    2.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7886    0.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0755    1.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0755    1.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7886    2.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3612    0.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3516    1.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3516    1.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3612    2.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0755   -1.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0755   -1.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3612   -2.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3516   -1.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3516   -1.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0659   -2.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7790   -1.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7790   -1.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0659   -0.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4935   -2.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2064   -1.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2064   -1.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4935   -0.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7886    3.2057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7886   -0.0963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0659    0.0962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0659   -3.2057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3612   -0.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0659    0.7295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3612    3.2057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7886   -0.7295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3612   -3.2057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9221   -0.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6462    0.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4935   -3.2057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2160    3.2057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7790    1.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4935    0.7295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147    1.1423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147    1.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4935    2.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7790    1.9683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0659    2.3797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4935    3.2057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305    2.3797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305    0.7295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6462    1.1423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 38  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6 40  1  0  0  0  0
  7  8  1  0  0  0  0
  7 29  2  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 28  2  0  0  0  0
 11 12  2  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  2  0  0  0  0
 14 34  1  0  0  0  0
 15 16  2  0  0  0  0
 15 32  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 23  1  0  0  0  0
 19 32  2  0  0  0  0
 20 21  1  0  0  0  0
 20 31  2  0  0  0  0
 21 22  2  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 30  2  0  0  0  0
 24 25  2  0  0  0  0
 24 39  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 37  1  0  0  0  0
 33 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 46  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 50  1  0  0  0  0
 44 45  1  0  0  0  0
 44 49  1  0  0  0  0
 45 46  1  0  0  0  0
 45 48  1  0  0  0  0
 46 47  1  0  0  0  0
 50 51  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036320

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC2=C(C(O)=C1)C(=O)C1=C(O)C=C(O)C(=C1C2=O)C1=C(OC2OC(CO)C(O)C(O)C2O)C=C(O)C2=C1C(=O)C1=CC(C)=CC(O)=C1C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C36H28O15/c1-10-3-12-21(14(38)5-10)32(46)24-17(41)7-16(40)23(27(24)29(12)43)26-19(50-36-35(49)34(48)31(45)20(9-37)51-36)8-18(42)25-28(26)30(44)13-4-11(2)6-15(39)22(13)33(25)47/h3-8,20,31,34-42,45,48-49H,9H2,1-2H3

> <INCHI_KEY>
POVQNEYQMVIEHN-UHFFFAOYSA-N

> <FORMULA>
C36H28O15

> <MOLECULAR_WEIGHT>
700.5985

> <EXACT_MASS>
700.142820226

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
67.57652116688902

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(4,5-dihydroxy-7-methyl-9,10-dioxo-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracen-1-yl)-2,4,5-trihydroxy-7-methyl-9,10-dihydroanthracene-9,10-dione

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
5.0487744506666665

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.500506470682069

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.4991539578916155

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648395350231181

> <JCHEM_POLAR_SURFACE_AREA>
268.80999999999995

> <JCHEM_REFRACTIVITY>
175.49240000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.94e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4,5-dihydroxy-7-methyl-9,10-dioxo-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}anthracen-1-yl)-2,4,5-trihydroxy-7-methylanthracene-9,10-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036320
     RDKit          3D
(S)-Skyrin 2-glucoside
 79 85  0  0  0  0  0  0  0  0999 V2000
   -1.3418   -4.1269   -4.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8011   -3.7170   -3.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7707   -4.4275   -2.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1852   -4.0346   -1.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1595   -4.7412   -0.6658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6433   -2.9208   -0.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6702   -2.2128   -1.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2606   -2.6038   -2.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0986   -1.0562   -0.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2106   -0.3874   -1.3290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5198   -0.6312    0.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4945   -1.3500    1.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9091   -0.9987    2.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8814   -1.7301    3.2104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3404    0.0913    3.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3644    0.8299    2.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7857    1.9558    3.1689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9803    0.4515    1.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0294    1.1956    0.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3626    0.8385    0.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7490   -0.2789    1.3365 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0544   -0.7137    1.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163   -1.0586    2.8388 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0987   -2.0775    3.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6304   -1.9422    4.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5187   -2.9798    4.6743 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2808   -2.1207    2.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9523   -3.3186    2.3735 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8352   -2.1399    0.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1949   -3.3333    0.0635 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3152   -1.9634    0.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8841   -1.6392   -0.6531 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2596    1.5957   -0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8351    2.6727   -0.9102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7053    3.4579   -1.6526 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4915    3.0026   -0.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4254    2.2612   -0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8586    2.6470   -0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6729    1.9263    0.4198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3345    3.7765   -1.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6714    4.0560   -1.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1242    5.1441   -1.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5678    5.4898   -1.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2205    5.9000   -2.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8774    5.5817   -2.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851    6.3545   -3.2117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3958    4.5127   -1.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0074    4.1418   -1.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8466    4.8174   -2.3624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0775   -2.5249    0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9714   -3.1796    1.2316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1611   -4.4695   -5.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5648   -4.9390   -4.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8614   -3.2616   -5.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2158   -5.3086   -3.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5603   -5.5441   -1.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4986   -2.0636   -3.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2152   -1.5121    4.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6205    0.4199    4.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0997    2.1965    4.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8330    0.0016    1.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5626   -3.0561    3.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1533   -0.9810    4.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7693   -2.0799    5.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2861   -3.4736    5.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9138   -1.2417    2.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7940   -3.3577    1.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2509   -1.2776    0.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0887   -3.1912   -0.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8626   -2.8624    1.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025   -1.0942   -1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3157    1.3207   -0.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7029    3.2891   -1.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3376    3.4422   -0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7516    6.5641   -1.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0900    4.9227   -2.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0049    5.1632   -0.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5328    6.7563   -3.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2886    7.1454   -3.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
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 29 30  1  0
 29 31  1  0
 31 32  1  0
 20 33  2  0
 33 34  1  0
 34 35  1  0
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 36 37  1  0
 37 38  1  0
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 38 40  1  0
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 42 44  2  0
 44 45  1  0
 45 46  1  0
 45 47  2  0
 47 48  1  0
 48 49  2  0
 12 50  1  0
 50 51  2  0
  8  2  1  0
 18 11  1  0
 37 19  2  0
 47 40  1  0
 50  6  1  0
 31 22  1  0
 48 36  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  3 55  1  0
  5 56  1  0
  8 57  1  0
 14 58  1  0
 15 59  1  0
 17 60  1  0
 22 61  1  0
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 26 65  1  0
 27 66  1  0
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 29 68  1  0
 30 69  1  0
 31 70  1  0
 32 71  1  0
 33 72  1  0
 35 73  1  0
 41 74  1  0
 43 75  1  0
 43 76  1  0
 43 77  1  0
 44 78  1  0
 46 79  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -7.337   3.674   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.337   2.132   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.003   1.362   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.672   2.132   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.672   3.674   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.003   4.442   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.339   1.362   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.008   2.132   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.008   3.674   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.339   4.442   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.674   1.362   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.656   2.132   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.656   3.674   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.674   4.442   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.008  -2.130   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.008  -3.672   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.674  -4.442   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.656  -3.672   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.656  -2.130   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.990  -4.442   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.321  -3.672   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.321  -2.130   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.990  -1.362   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.654  -4.442   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.985  -3.672   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.985  -2.130   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.654  -1.362   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.339   5.984   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -3.339  -0.180   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       1.990   0.180   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       1.990  -5.984   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.674  -1.362   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.990   1.362   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -0.674   5.984   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -3.339  -1.362   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      -0.674  -5.984   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       7.321  -1.362   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -8.673   1.362   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.654  -5.984   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -6.003   5.984   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       3.321   2.132   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       4.654   1.362   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       6.001   2.132   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.001   3.674   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.654   4.442   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       3.321   3.674   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       1.990   4.442   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       4.654   5.984   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       7.337   4.442   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       7.337   1.362   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0       8.673   2.132   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   38                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6   10                                                  
CONECT    6    1    5   40                                                  
CONECT    7    4    8   29                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8   10   14                                                  
CONECT   10    5    9   28                                                  
CONECT   11    8   12   32                                                  
CONECT   12   11   13   33                                                  
CONECT   13   12   14                                                       
CONECT   14    9   13   34                                                  
CONECT   15   16   32   35                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   36                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   23   32                                                  
CONECT   20   18   21   31                                                  
CONECT   21   20   22   24                                                  
CONECT   22   21   23   27                                                  
CONECT   23   19   22   30                                                  
CONECT   24   21   25   39                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   37                                                  
CONECT   27   22   26                                                       
CONECT   28   10                                                            
CONECT   29    7                                                            
CONECT   30   23                                                            
CONECT   31   20                                                            
CONECT   32   11   15   19                                                  
CONECT   33   12   41                                                       
CONECT   34   14                                                            
CONECT   35   15                                                            
CONECT   36   17                                                            
CONECT   37   26                                                            
CONECT   38    2                                                            
CONECT   39   24                                                            
CONECT   40    6                                                            
CONECT   41   33   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   50                                                  
CONECT   44   43   45   49                                                  
CONECT   45   44   46   48                                                  
CONECT   46   41   45   47                                                  
CONECT   47   46                                                            
CONECT   48   45                                                            
CONECT   49   44                                                            
CONECT   50   43   51                                                       
CONECT   51   50                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  114    0
END

COMPND    HMDB0036320
HETATM    1  C1  UNL     1      -1.342  -4.127  -4.650  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.801  -3.717  -3.294  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.771  -4.428  -2.620  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.185  -4.035  -1.353  1.00  0.00           C  
HETATM    5  O1  UNL     1      -4.159  -4.741  -0.666  1.00  0.00           O  
HETATM    6  C5  UNL     1      -2.643  -2.921  -0.724  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.670  -2.213  -1.407  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.261  -2.604  -2.664  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.099  -1.056  -0.738  1.00  0.00           C  
HETATM   10  O2  UNL     1      -0.211  -0.387  -1.329  1.00  0.00           O  
HETATM   11  C9  UNL     1      -1.520  -0.631   0.617  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.495  -1.350   1.290  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.909  -0.999   2.558  1.00  0.00           C  
HETATM   14  O3  UNL     1      -3.881  -1.730   3.210  1.00  0.00           O  
HETATM   15  C12 UNL     1      -2.340   0.091   3.169  1.00  0.00           C  
HETATM   16  C13 UNL     1      -1.364   0.830   2.522  1.00  0.00           C  
HETATM   17  O4  UNL     1      -0.786   1.956   3.169  1.00  0.00           O  
HETATM   18  C14 UNL     1      -0.980   0.452   1.265  1.00  0.00           C  
HETATM   19  C15 UNL     1       0.029   1.196   0.514  1.00  0.00           C  
HETATM   20  C16 UNL     1       1.363   0.838   0.558  1.00  0.00           C  
HETATM   21  O5  UNL     1       1.749  -0.279   1.336  1.00  0.00           O  
HETATM   22  C17 UNL     1       3.054  -0.714   1.488  1.00  0.00           C  
HETATM   23  O6  UNL     1       3.216  -1.059   2.839  1.00  0.00           O  
HETATM   24  C18 UNL     1       4.099  -2.077   3.063  1.00  0.00           C  
HETATM   25  C19 UNL     1       4.630  -1.942   4.484  1.00  0.00           C  
HETATM   26  O7  UNL     1       5.519  -2.980   4.674  1.00  0.00           O  
HETATM   27  C20 UNL     1       5.281  -2.121   2.127  1.00  0.00           C  
HETATM   28  O8  UNL     1       5.952  -3.319   2.374  1.00  0.00           O  
HETATM   29  C21 UNL     1       4.835  -2.140   0.679  1.00  0.00           C  
HETATM   30  O9  UNL     1       5.195  -3.333   0.064  1.00  0.00           O  
HETATM   31  C22 UNL     1       3.315  -1.963   0.633  1.00  0.00           C  
HETATM   32  O10 UNL     1       2.884  -1.639  -0.653  1.00  0.00           O  
HETATM   33  C23 UNL     1       2.260   1.596  -0.167  1.00  0.00           C  
HETATM   34  C24 UNL     1       1.835   2.673  -0.910  1.00  0.00           C  
HETATM   35  O11 UNL     1       2.705   3.458  -1.653  1.00  0.00           O  
HETATM   36  C25 UNL     1       0.492   3.003  -0.932  1.00  0.00           C  
HETATM   37  C26 UNL     1      -0.425   2.261  -0.215  1.00  0.00           C  
HETATM   38  C27 UNL     1      -1.859   2.647  -0.262  1.00  0.00           C  
HETATM   39  O12 UNL     1      -2.673   1.926   0.420  1.00  0.00           O  
HETATM   40  C28 UNL     1      -2.335   3.777  -1.034  1.00  0.00           C  
HETATM   41  C29 UNL     1      -3.671   4.056  -1.014  1.00  0.00           C  
HETATM   42  C30 UNL     1      -4.124   5.144  -1.758  1.00  0.00           C  
HETATM   43  C31 UNL     1      -5.568   5.490  -1.765  1.00  0.00           C  
HETATM   44  C32 UNL     1      -3.220   5.900  -2.485  1.00  0.00           C  
HETATM   45  C33 UNL     1      -1.877   5.582  -2.475  1.00  0.00           C  
HETATM   46  O13 UNL     1      -0.985   6.355  -3.212  1.00  0.00           O  
HETATM   47  C34 UNL     1      -1.396   4.513  -1.751  1.00  0.00           C  
HETATM   48  C35 UNL     1       0.007   4.142  -1.710  1.00  0.00           C  
HETATM   49  O14 UNL     1       0.847   4.817  -2.362  1.00  0.00           O  
HETATM   50  C36 UNL     1      -3.078  -2.525   0.612  1.00  0.00           C  
HETATM   51  O15 UNL     1      -3.971  -3.180   1.232  1.00  0.00           O  
HETATM   52  H1  UNL     1      -2.161  -4.470  -5.294  1.00  0.00           H  
HETATM   53  H2  UNL     1      -0.565  -4.939  -4.577  1.00  0.00           H  
HETATM   54  H3  UNL     1      -0.861  -3.262  -5.150  1.00  0.00           H  
HETATM   55  H4  UNL     1      -3.216  -5.309  -3.095  1.00  0.00           H  
HETATM   56  H5  UNL     1      -4.560  -5.544  -1.101  1.00  0.00           H  
HETATM   57  H6  UNL     1      -0.499  -2.064  -3.213  1.00  0.00           H  
HETATM   58  H7  UNL     1      -4.215  -1.512   4.140  1.00  0.00           H  
HETATM   59  H8  UNL     1      -2.621   0.420   4.168  1.00  0.00           H  
HETATM   60  H9  UNL     1      -1.100   2.197   4.083  1.00  0.00           H  
HETATM   61  H10 UNL     1       3.833   0.002   1.173  1.00  0.00           H  
HETATM   62  H11 UNL     1       3.563  -3.056   3.015  1.00  0.00           H  
HETATM   63  H12 UNL     1       5.153  -0.981   4.642  1.00  0.00           H  
HETATM   64  H13 UNL     1       3.769  -2.080   5.186  1.00  0.00           H  
HETATM   65  H14 UNL     1       5.286  -3.474   5.474  1.00  0.00           H  
HETATM   66  H15 UNL     1       5.914  -1.242   2.276  1.00  0.00           H  
HETATM   67  H16 UNL     1       6.794  -3.358   1.858  1.00  0.00           H  
HETATM   68  H17 UNL     1       5.251  -1.278   0.102  1.00  0.00           H  
HETATM   69  H18 UNL     1       6.089  -3.191  -0.342  1.00  0.00           H  
HETATM   70  H19 UNL     1       2.863  -2.862   1.040  1.00  0.00           H  
HETATM   71  H20 UNL     1       3.603  -1.094  -1.061  1.00  0.00           H  
HETATM   72  H21 UNL     1       3.316   1.321  -0.140  1.00  0.00           H  
HETATM   73  H22 UNL     1       3.703   3.289  -1.694  1.00  0.00           H  
HETATM   74  H23 UNL     1      -4.338   3.442  -0.436  1.00  0.00           H  
HETATM   75  H24 UNL     1      -5.752   6.564  -1.964  1.00  0.00           H  
HETATM   76  H25 UNL     1      -6.090   4.923  -2.553  1.00  0.00           H  
HETATM   77  H26 UNL     1      -6.005   5.163  -0.800  1.00  0.00           H  
HETATM   78  H27 UNL     1      -3.533   6.756  -3.075  1.00  0.00           H  
HETATM   79  H28 UNL     1      -1.289   7.145  -3.759  1.00  0.00           H  
CONECT    1    2   52   53   54
CONECT    2    3    3    8
CONECT    3    4   55
CONECT    4    5    6    6
CONECT    5   56
CONECT    6    7   50
CONECT    7    8    8    9
CONECT    8   57
CONECT    9   10   10   11
CONECT   11   12   12   18
CONECT   12   13   50
CONECT   13   14   15   15
CONECT   14   58
CONECT   15   16   59
CONECT   16   17   18   18
CONECT   17   60
CONECT   18   19
CONECT   19   20   37   37
CONECT   20   21   33   33
CONECT   21   22
CONECT   22   23   31   61
CONECT   23   24
CONECT   24   25   27   62
CONECT   25   26   63   64
CONECT   26   65
CONECT   27   28   29   66
CONECT   28   67
CONECT   29   30   31   68
CONECT   30   69
CONECT   31   32   70
CONECT   32   71
CONECT   33   34   72
CONECT   34   35   36   36
CONECT   35   73
CONECT   36   37   48
CONECT   37   38
CONECT   38   39   39   40
CONECT   40   41   41   47
CONECT   41   42   74
CONECT   42   43   44   44
CONECT   43   75   76   77
CONECT   44   45   78
CONECT   45   46   47   47
CONECT   46   79
CONECT   47   48
CONECT   48   49   49
CONECT   50   51   51
END

HMDB0036320
     RDKit          3D
(S)-Skyrin 2-glucoside
 79 85  0  0  0  0  0  0  0  0999 V2000
   -1.3418   -4.1269   -4.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8011   -3.7170   -3.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7707   -4.4275   -2.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1852   -4.0346   -1.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1595   -4.7412   -0.6658 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6433   -2.9208   -0.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6702   -2.2128   -1.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2606   -2.6038   -2.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0986   -1.0562   -0.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2106   -0.3874   -1.3290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5198   -0.6312    0.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4945   -1.3500    1.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9091   -0.9987    2.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8814   -1.7301    3.2104 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3404    0.0913    3.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3644    0.8299    2.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7857    1.9558    3.1689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9803    0.4515    1.2652 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0294    1.1956    0.5142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3626    0.8385    0.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7490   -0.2789    1.3365 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0544   -0.7137    1.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163   -1.0586    2.8388 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0987   -2.0775    3.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6304   -1.9422    4.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5187   -2.9798    4.6743 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2808   -2.1207    2.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9523   -3.3186    2.3735 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8352   -2.1399    0.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1949   -3.3333    0.0635 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3152   -1.9634    0.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8841   -1.6392   -0.6531 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2596    1.5957   -0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8351    2.6727   -0.9102 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7053    3.4579   -1.6526 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4915    3.0026   -0.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4254    2.2612   -0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8586    2.6470   -0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6729    1.9263    0.4198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3345    3.7765   -1.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6714    4.0560   -1.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1242    5.1441   -1.7576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5678    5.4898   -1.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2205    5.9000   -2.4846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8774    5.5817   -2.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851    6.3545   -3.2117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3958    4.5127   -1.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0074    4.1418   -1.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8466    4.8174   -2.3624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0775   -2.5249    0.6123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9714   -3.1796    1.2316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1611   -4.4695   -5.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5648   -4.9390   -4.5772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8614   -3.2616   -5.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2158   -5.3086   -3.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5603   -5.5441   -1.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4986   -2.0636   -3.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2152   -1.5121    4.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6205    0.4199    4.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0997    2.1965    4.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8330    0.0016    1.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5626   -3.0561    3.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1533   -0.9810    4.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7693   -2.0799    5.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2861   -3.4736    5.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9138   -1.2417    2.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7940   -3.3577    1.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2509   -1.2776    0.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0887   -3.1912   -0.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8626   -2.8624    1.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6025   -1.0942   -1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3157    1.3207   -0.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7029    3.2891   -1.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3376    3.4422   -0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7516    6.5641   -1.9642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0900    4.9227   -2.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0049    5.1632   -0.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5328    6.7563   -3.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2886    7.1454   -3.7590 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  1  0
 16 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 24 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 20 33  2  0
 33 34  1  0
 34 35  1  0
 34 36  2  0
 36 37  1  0
 37 38  1  0
 38 39  2  0
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 48 49  2  0
 12 50  1  0
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  8  2  1  0
 18 11  1  0
 37 19  2  0
 47 40  1  0
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 31 22  1  0
 48 36  1  0
  1 52  1  0
  1 53  1  0
  1 54  1  0
  3 55  1  0
  5 56  1  0
  8 57  1  0
 14 58  1  0
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 17 60  1  0
 22 61  1  0
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 30 69  1  0
 31 70  1  0
 32 71  1  0
 33 72  1  0
 35 73  1  0
 41 74  1  0
 43 75  1  0
 43 76  1  0
 43 77  1  0
 44 78  1  0
 46 79  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₆H₂₈O₁₅

Average Molecular Weight

700.5985

Monoisotopic Molecular Weight

700.142820226

IUPAC Name

1-(4,5-dihydroxy-7-methyl-9,10-dioxo-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracen-1-yl)-2,4,5-trihydroxy-7-methyl-9,10-dihydroanthracene-9,10-dione

Traditional Name

1-(4,5-dihydroxy-7-methyl-9,10-dioxo-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}anthracen-1-yl)-2,4,5-trihydroxy-7-methylanthracene-9,10-dione

CAS Registry Number

Not Available

SMILES

CC1=CC2=C(C(O)=C1)C(=O)C1=C(O)C=C(O)C(=C1C2=O)C1=C(OC2OC(CO)C(O)C(O)C2O)C=C(O)C2=C1C(=O)C1=CC(C)=CC(O)=C1C2=O

InChI Identifier

InChI=1S/C36H28O15/c1-10-3-12-21(14(38)5-10)32(46)24-17(41)7-16(40)23(27(24)29(12)43)26-19(50-36-35(49)34(48)31(45)20(9-37)51-36)8-18(42)25-28(26)30(44)13-4-11(2)6-15(39)22(13)33(25)47/h3-8,20,31,34-42,45,48-49H,9H2,1-2H3

InChI Key

POVQNEYQMVIEHN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxyanthraquinones. Hydroxyanthraquinones are compounds containing a hydroxyanthraquinone moiety, which consists of an anthracene bearing a quinone, and hydroxyl group.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Hydroxyanthraquinones

Alternative Parents

Substituents

Hydroxyanthraquinone
Phenolic glycoside
Biphenol
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Monosaccharide
Oxane
Vinylogous acid
Ketone
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Primary alcohol
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0036320)

Source

Exogenous

Exogenous (HMDB: HMDB0036320)

Food

Tea

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Beverage

Alcoholic beverage

Alcoholic beverages (FooDB: FOOD00854)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.69 g/L	ALOGPS
logP	2.82	ALOGPS
logP	5.05	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	6.5	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	268.81 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	175.49 m³·mol⁻¹	ChemAxon
Polarizability	67.58 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	258.942	31661259
DarkChem	[M-H]-	252.803	31661259
DeepCCS	[M+H]+	246.122	30932474
DeepCCS	[M-H]-	244.227	30932474
DeepCCS	[M-2H]-	277.876	30932474
DeepCCS	[M+Na]+	251.928	30932474
AllCCS	[M+H]+	252.1	32859911
AllCCS	[M+H-H2O]+	251.3	32859911
AllCCS	[M+NH4]+	252.9	32859911
AllCCS	[M+Na]+	253.1	32859911
AllCCS	[M-H]-	252.2	32859911
AllCCS	[M+Na-2H]-	254.7	32859911
AllCCS	[M+HCOO]-	257.6	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.69 minutes	32390414
Predicted by Siyang on May 30, 2022	13.8924 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.68 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	84.7 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	3331.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	173.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	143.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	153.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	102.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	671.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	629.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	240.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	840.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	527.4 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1975.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	428.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	467.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	277.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	164.2 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	261.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(S)-Skyrin 2-glucoside	CC1=CC2=C(C(O)=C1)C(=O)C1=C(O)C=C(O)C(=C1C2=O)C1=C(OC2OC(CO)C(O)C(O)C2O)C=C(O)C2=C1C(=O)C1=CC(C)=CC(O)=C1C2=O	6708.0	Standard polar	33892256
(S)-Skyrin 2-glucoside	CC1=CC2=C(C(O)=C1)C(=O)C1=C(O)C=C(O)C(=C1C2=O)C1=C(OC2OC(CO)C(O)C(O)C2O)C=C(O)C2=C1C(=O)C1=CC(C)=CC(O)=C1C2=O	4568.6	Standard non polar	33892256
(S)-Skyrin 2-glucoside	CC1=CC2=C(C(O)=C1)C(=O)C1=C(O)C=C(O)C(=C1C2=O)C1=C(OC2OC(CO)C(O)C(O)C2O)C=C(O)C2=C1C(=O)C1=CC(C)=CC(O)=C1C2=O	6288.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Skyrin 2-glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-00e9-6400019000-78959605b82b1aa0b9a6	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Skyrin 2-glucoside GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Skyrin 2-glucoside GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Skyrin 2-glucoside GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Skyrin 2-glucoside GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Skyrin 2-glucoside GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Skyrin 2-glucoside GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Skyrin 2-glucoside GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Skyrin 2-glucoside GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Skyrin 2-glucoside GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Skyrin 2-glucoside GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Skyrin 2-glucoside GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Skyrin 2-glucoside GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Skyrin 2-glucoside GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Skyrin 2-glucoside GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Skyrin 2-glucoside GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Skyrin 2-glucoside GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Skyrin 2-glucoside GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Skyrin 2-glucoside GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Skyrin 2-glucoside GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Skyrin 2-glucoside GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Skyrin 2-glucoside GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Skyrin 2-glucoside GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Skyrin 2-glucoside GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-Skyrin 2-glucoside GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Skyrin 2-glucoside 10V, Positive-QTOF	splash10-0f80-0100095200-f5ec0a802adbcbcc4277	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Skyrin 2-glucoside 20V, Positive-QTOF	splash10-0079-0100191000-e6799a373be64e52c01e	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Skyrin 2-glucoside 40V, Positive-QTOF	splash10-00dr-1300190000-a6b5f5056983f68e4a72	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Skyrin 2-glucoside 10V, Negative-QTOF	splash10-000b-1100069000-23d3bca555270aaa6f3a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Skyrin 2-glucoside 20V, Negative-QTOF	splash10-000i-1110092000-913d8cbbcda319eb8490	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Skyrin 2-glucoside 40V, Negative-QTOF	splash10-00kr-3200290000-f2e3ac2695a37653c0bd	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Skyrin 2-glucoside 10V, Positive-QTOF	splash10-0udr-0100073900-a5e18577d9c639605eb0	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Skyrin 2-glucoside 20V, Positive-QTOF	splash10-0079-0000092000-d783be8cbec625120c9e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Skyrin 2-glucoside 40V, Positive-QTOF	splash10-000i-4000090000-5cd20d7b3c9078b94723	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Skyrin 2-glucoside 10V, Negative-QTOF	splash10-0002-0000019000-c8f3ba9071a58072e40b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Skyrin 2-glucoside 20V, Negative-QTOF	splash10-000j-1000089000-c914c1262842adbed196	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-Skyrin 2-glucoside 40V, Negative-QTOF	splash10-000i-1000192000-81d8f15b635fdef89806	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB015190

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

85149902

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for (S)-Skyrin 2-glucoside (HMDB0036320)

MOL for HMDB0036320 ((S)-Skyrin 2-glucoside)

3D MOL for HMDB0036320 ((S)-Skyrin 2-glucoside)

3D SDF for HMDB0036320 ((S)-Skyrin 2-glucoside)

3D-SDF for HMDB0036320 ((S)-Skyrin 2-glucoside)

PDB for HMDB0036320 ((S)-Skyrin 2-glucoside)

3D PDB for HMDB0036320 ((S)-Skyrin 2-glucoside)

SMILES for HMDB0036320 ((S)-Skyrin 2-glucoside)

INCHI for HMDB0036320 ((S)-Skyrin 2-glucoside)

Structure for HMDB0036320 ((S)-Skyrin 2-glucoside)

3D Structure for HMDB0036320 ((S)-Skyrin 2-glucoside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra