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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:42:54 UTC

Update Date

2022-03-07 02:55:20 UTC

HMDB ID

HMDB0037464

Secondary Accession Numbers

HMDB37464

Metabolite Identification

Common Name

Spinosin B

Description

Spinosin B belongs to the class of organic compounds known as flavonoid c-glycosides. Flavonoid C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. Spinosin B has been detected, but not quantified in, fruits. This could make spinosin b a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Spinosin B.

Structure

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


  Mrv0541 05061309472D          

 56 61  0  0  0  0            999 V2000
    3.5724   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  2  0  0  0  0
 10  4  2  0  0  0  0
 16  3  1  0  0  0  0
 16  4  1  0  0  0  0
 16 11  2  0  0  0  0
 17  5  2  0  0  0  0
 17  6  1  0  0  0  0
 18  7  2  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 20 12  1  0  0  0  0
 21 12  2  0  0  0  0
 21 17  1  0  0  0  0
 22 11  1  0  0  0  0
 22 19  2  0  0  0  0
 23 13  2  0  0  0  0
 24 13  1  0  0  0  0
 25 14  1  0  0  0  0
 26 15  1  0  0  0  0
 27 10  1  0  0  0  0
 28 20  1  0  0  0  0
 28 24  2  0  0  0  0
 29 23  1  0  0  0  0
 30 25  1  0  0  0  0
 31 26  1  0  0  0  0
 32 28  1  0  0  0  0
 32 29  2  0  0  0  0
 33 31  1  0  0  0  0
 34 30  1  0  0  0  0
 35 33  1  0  0  0  0
 36 29  1  0  0  0  0
 37 34  1  0  0  0  0
 37 36  1  0  0  0  0
 38 35  1  0  0  0  0
 39 14  1  0  0  0  0
 40 18  1  0  0  0  0
 41 19  1  0  0  0  0
 42 20  2  0  0  0  0
 43 27  2  0  0  0  0
 44 30  1  0  0  0  0
 45 31  1  0  0  0  0
 46 32  1  0  0  0  0
 47 33  1  0  0  0  0
 48 34  1  0  0  0  0
 49 35  1  0  0  0  0
 50  1  1  0  0  0  0
 50 22  1  0  0  0  0
 51  2  1  0  0  0  0
 51 23  1  0  0  0  0
 52 15  1  0  0  0  0
 52 27  1  0  0  0  0
 53 21  1  0  0  0  0
 53 24  1  0  0  0  0
 54 25  1  0  0  0  0
 54 36  1  0  0  0  0
 55 26  1  0  0  0  0
 55 38  1  0  0  0  0
 56 37  1  0  0  0  0
 56 38  1  0  0  0  0
M  END

HMDB0037464
     RDKit          3D
Spinosin B
 96101  0  0  0  0  0  0  0  0999 V2000
  -11.4601    1.6909   -5.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6163    2.1321   -4.1063 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6587    2.0317   -3.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4143    1.4834   -3.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4714    1.3980   -2.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1655    0.8026   -2.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2453    0.6918   -1.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9236    0.0777   -1.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6847   -0.3510   -3.0434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9557   -0.0364   -0.9276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6765   -0.6103   -1.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9708   -0.4994    0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7084   -1.0288    0.1943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3832   -1.5627    1.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9417   -1.8151    1.6843 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4939   -0.9925    2.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8783   -0.6578    2.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7803   -0.4754    1.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1701   -0.4462    1.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5330   -0.6135    3.1738 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9073   -0.5921    3.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1046   -0.2654    0.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7539   -0.0989   -0.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6824    0.0745   -1.3843 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4482    0.2392   -2.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5488    0.4256   -3.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3728    0.6071   -4.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4798    0.7784   -5.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7712    0.7698   -5.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8764    0.9404   -6.1461 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9403    0.5851   -3.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8483    0.4155   -3.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1331    0.2289   -3.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1078    0.0478   -2.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9217    0.0421   -2.4708 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4087   -0.1218   -0.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4425   -0.3081    0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1378   -0.3202   -0.0982 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9698    0.5256    3.5310 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6519    1.4495    5.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8335    2.1728    5.5307 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4967   -0.6132    5.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3974    0.2756    5.0546 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169   -1.6949    4.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0987   -2.0241    4.1518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2312   -2.8309    1.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2688   -3.3609    0.2140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6311   -2.3464    1.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5700   -3.1933    1.2483 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8344    0.6157    0.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7002   -0.7735    2.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7882   -0.1155    2.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3846   -1.4175    3.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4597   -1.3541    2.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3795    0.3877    3.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0057   -0.8097    4.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1719   -0.2438    1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3805    0.6205   -5.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3197    0.9222   -6.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2405    1.8632   -6.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9380    0.5729   -3.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0035    0.2709   -2.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8481    0.3594   -4.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7519    2.8469    4.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5147   -1.0491    6.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4490   -0.2183    4.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9218   -2.5122    4.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2911   -2.2802    5.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.4163    2.8552    0.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5667    3.4544   -0.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  2  0
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  1 58  1  0
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  4 60  1  0
  6 61  1  0
  7 62  1  0
 11 63  1  0
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 49 90  1  0
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 51 92  1  0
 52 93  1  0
 53 94  1  0
 54 95  1  0
 56 96  1  0
M  END


  Mrv0541 05061309472D          

 56 61  0  0  0  0            999 V2000
    3.5724   11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   11.9625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  3  2  0  0  0  0
 10  4  2  0  0  0  0
 16  3  1  0  0  0  0
 16  4  1  0  0  0  0
 16 11  2  0  0  0  0
 17  5  2  0  0  0  0
 17  6  1  0  0  0  0
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 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 20 12  1  0  0  0  0
 21 12  2  0  0  0  0
 21 17  1  0  0  0  0
 22 11  1  0  0  0  0
 22 19  2  0  0  0  0
 23 13  2  0  0  0  0
 24 13  1  0  0  0  0
 25 14  1  0  0  0  0
 26 15  1  0  0  0  0
 27 10  1  0  0  0  0
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 31 26  1  0  0  0  0
 32 28  1  0  0  0  0
 32 29  2  0  0  0  0
 33 31  1  0  0  0  0
 34 30  1  0  0  0  0
 35 33  1  0  0  0  0
 36 29  1  0  0  0  0
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 37 36  1  0  0  0  0
 38 35  1  0  0  0  0
 39 14  1  0  0  0  0
 40 18  1  0  0  0  0
 41 19  1  0  0  0  0
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 43 27  2  0  0  0  0
 44 30  1  0  0  0  0
 45 31  1  0  0  0  0
 46 32  1  0  0  0  0
 47 33  1  0  0  0  0
 48 34  1  0  0  0  0
 49 35  1  0  0  0  0
 50  1  1  0  0  0  0
 50 22  1  0  0  0  0
 51  2  1  0  0  0  0
 51 23  1  0  0  0  0
 52 15  1  0  0  0  0
 52 27  1  0  0  0  0
 53 21  1  0  0  0  0
 53 24  1  0  0  0  0
 54 25  1  0  0  0  0
 54 36  1  0  0  0  0
 55 26  1  0  0  0  0
 55 38  1  0  0  0  0
 56 37  1  0  0  0  0
 56 38  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037464

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC2=C(C(=O)C=C(O2)C2=CC=C(O)C=C2)C(O)=C1C1OC(CO)C(O)C(O)C1OC1OC(COC(=O)\C=C\C2=CC(OC)=C(O)C=C2)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C38H40O18/c1-50-22-11-16(3-9-19(22)41)4-10-27(43)52-15-26-31(45)33(47)35(49)38(55-26)56-37-34(48)30(44)25(14-39)54-36(37)29-23(51-2)13-24-28(32(29)46)20(42)12-21(53-24)17-5-7-18(40)8-6-17/h3-13,25-26,30-31,33-41,44-49H,14-15H2,1-2H3/b10-4+

> <INCHI_KEY>
WZAXZHIVHPRTIU-ONNFQVAWSA-N

> <FORMULA>
C38H40O18

> <MOLECULAR_WEIGHT>
784.7134

> <EXACT_MASS>
784.221464476

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
77.87557995504683

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[6-({4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-4H-chromen-6-yl]-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <ALOGPS_LOGP>
1.41

> <JCHEM_LOGP>
0.8970807696666683

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.792499271753277

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.027206332450637

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6450256078950307

> <JCHEM_POLAR_SURFACE_AREA>
280.81999999999994

> <JCHEM_REFRACTIVITY>
190.93960000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[6-({4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-6-yl]-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037464
     RDKit          3D
Spinosin B
 96101  0  0  0  0  0  0  0  0999 V2000
  -11.4601    1.6909   -5.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6163    2.1321   -4.1063 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6587    2.0317   -3.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4143    1.4834   -3.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4714    1.3980   -2.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1655    0.8026   -2.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2453    0.6918   -1.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9236    0.0777   -1.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6847   -0.3510   -3.0434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9557   -0.0364   -0.9276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6765   -0.6103   -1.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9708   -0.4994    0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7084   -1.0288    0.1943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3832   -1.5627    1.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9417   -1.8151    1.6843 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4939   -0.9925    2.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8783   -0.6578    2.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7803   -0.4754    1.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1701   -0.4462    1.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5330   -0.6135    3.1738 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9073   -0.5921    3.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1046   -0.2654    0.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7539   -0.0989   -0.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6824    0.0745   -1.3843 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4482    0.2392   -2.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5488    0.4256   -3.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3728    0.6071   -4.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4798    0.7784   -5.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7712    0.7698   -5.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8764    0.9404   -6.1461 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9403    0.5851   -3.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8483    0.4155   -3.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1331    0.2289   -3.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1078    0.0478   -2.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9217    0.0421   -2.4708 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4087   -0.1218   -0.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4425   -0.3081    0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7515    0.1541    4.8313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6519    1.4495    5.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8335    2.1728    5.5307 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4967   -0.6132    5.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3974    0.2756    5.0546 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169   -1.6949    4.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0987   -2.0241    4.1518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2312   -2.8309    1.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2688   -3.3609    0.2140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6311   -2.3464    1.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5700   -3.1933    1.2483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8631   -0.9517    1.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8857   -0.0252    2.4053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8617    1.8987   -1.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1205    2.4632   -0.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0094    2.5285   -1.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2793    3.0887   -1.6718 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7385    0.8622   -5.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4596    1.3892   -5.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1206    2.5046   -6.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1519    1.1035   -4.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9446    0.4296   -3.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4335    1.0525   -0.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7732   -1.6854   -1.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0809   -0.0611   -1.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8344    0.6157    0.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7002   -0.7735    2.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7882   -0.1155    2.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3846   -1.4175    3.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4597   -1.3541    2.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3795    0.3877    3.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0057   -0.8097    4.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1719   -0.2438    1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3805    0.6205   -5.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3197    0.9222   -6.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2405    1.8632   -6.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9380    0.5729   -3.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0035    0.2709   -2.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8481    0.3594   -4.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6002   -0.2341   -0.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6123   -0.4097    5.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3551    1.2619    6.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8456    2.0491    5.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7519    2.8469    4.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5147   -1.0491    6.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4490   -0.2183    4.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9218   -2.5122    4.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2911   -2.2802    5.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8456   -3.6045    2.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3358   -3.7020    0.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7250   -2.3214    2.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7971   -3.9517    1.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9149   -0.9228    0.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5883    0.6242    2.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2008    1.8764   -0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4163    2.8552    0.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5667    3.4544   -0.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 25 33  2  0
 33 34  1  0
 34 35  2  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 17 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 40 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
 47 49  1  0
 49 50  1  0
 49 51  1  0
 51 52  1  0
  5 53  2  0
 53 54  1  0
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 55  3  1  0
 51 12  1  0
 45 16  1  0
 37 18  1  0
 36 23  1  0
 32 26  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  4 60  1  0
  6 61  1  0
  7 62  1  0
 11 63  1  0
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 22 72  1  0
 27 73  1  0
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 33 78  1  0
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 40 80  1  0
 41 81  1  0
 41 82  1  0
 42 83  1  0
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 46 87  1  0
 47 88  1  0
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 49 90  1  0
 50 91  1  0
 51 92  1  0
 52 93  1  0
 53 94  1  0
 54 95  1  0
 56 96  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       6.668  22.330   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669  18.480   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336  16.170   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669  20.020   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002  15.400   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.002  18.480   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.668  11.550   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  17.710   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.335   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336  20.790   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002  20.020   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.002  13.860   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       9.336  22.330   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       9.336  13.090   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       9.336   6.930   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       4.001  13.090   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       1.334  11.550   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       6.668   8.470   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       6.668  20.790   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       6.668  13.090   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       5.335   9.240   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       4.001   6.930   0.000  0.00  0.00           O+0
CONECT    1   50                                                            
CONECT    2   51                                                            
CONECT    3    9   16                                                       
CONECT    4   10   16                                                       
CONECT    5    7   17                                                       
CONECT    6    8   17                                                       
CONECT    7    5   18                                                       
CONECT    8    6   18                                                       
CONECT    9    3   19                                                       
CONECT   10    4   27                                                       
CONECT   11   16   22                                                       
CONECT   12   20   21                                                       
CONECT   13   23   24                                                       
CONECT   14   25   39                                                       
CONECT   15   26   52                                                       
CONECT   16    3    4   11                                                  
CONECT   17    5    6   21                                                  
CONECT   18    7    8   40                                                  
CONECT   19    9   22   41                                                  
CONECT   20   12   28   42                                                  
CONECT   21   12   17   53                                                  
CONECT   22   11   19   50                                                  
CONECT   23   13   29   51                                                  
CONECT   24   13   28   53                                                  
CONECT   25   14   30   54                                                  
CONECT   26   15   31   55                                                  
CONECT   27   10   43   52                                                  
CONECT   28   20   24   32                                                  
CONECT   29   23   32   36                                                  
CONECT   30   25   34   44                                                  
CONECT   31   26   33   45                                                  
CONECT   32   28   29   46                                                  
CONECT   33   31   35   47                                                  
CONECT   34   30   37   48                                                  
CONECT   35   33   38   49                                                  
CONECT   36   29   37   54                                                  
CONECT   37   34   36   56                                                  
CONECT   38   35   55   56                                                  
CONECT   39   14                                                            
CONECT   40   18                                                            
CONECT   41   19                                                            
CONECT   42   20                                                            
CONECT   43   27                                                            
CONECT   44   30                                                            
CONECT   45   31                                                            
CONECT   46   32                                                            
CONECT   47   33                                                            
CONECT   48   34                                                            
CONECT   49   35                                                            
CONECT   50    1   22                                                       
CONECT   51    2   23                                                       
CONECT   52   15   27                                                       
CONECT   53   21   24                                                       
CONECT   54   25   36                                                       
CONECT   55   26   38                                                       
CONECT   56   37   38                                                       
MASTER        0    0    0    0    0    0    0    0   56    0  122    0
END

COMPND    HMDB0037464
HETATM    1  C1  UNL     1     -11.460   1.691  -5.434  1.00  0.00           C  
HETATM    2  O1  UNL     1     -11.616   2.132  -4.106  1.00  0.00           O  
HETATM    3  C2  UNL     1     -10.659   2.032  -3.112  1.00  0.00           C  
HETATM    4  C3  UNL     1      -9.414   1.483  -3.289  1.00  0.00           C  
HETATM    5  C4  UNL     1      -8.471   1.398  -2.260  1.00  0.00           C  
HETATM    6  C5  UNL     1      -7.166   0.803  -2.505  1.00  0.00           C  
HETATM    7  C6  UNL     1      -6.245   0.692  -1.599  1.00  0.00           C  
HETATM    8  C7  UNL     1      -4.924   0.078  -1.886  1.00  0.00           C  
HETATM    9  O2  UNL     1      -4.685  -0.351  -3.043  1.00  0.00           O  
HETATM   10  O3  UNL     1      -3.956  -0.036  -0.928  1.00  0.00           O  
HETATM   11  C8  UNL     1      -2.677  -0.610  -1.125  1.00  0.00           C  
HETATM   12  C9  UNL     1      -1.971  -0.499   0.236  1.00  0.00           C  
HETATM   13  O4  UNL     1      -0.708  -1.029   0.194  1.00  0.00           O  
HETATM   14  C10 UNL     1      -0.383  -1.563   1.436  1.00  0.00           C  
HETATM   15  O5  UNL     1       0.942  -1.815   1.684  1.00  0.00           O  
HETATM   16  C11 UNL     1       1.494  -0.993   2.630  1.00  0.00           C  
HETATM   17  C12 UNL     1       2.878  -0.658   2.688  1.00  0.00           C  
HETATM   18  C13 UNL     1       3.780  -0.475   1.561  1.00  0.00           C  
HETATM   19  C14 UNL     1       5.170  -0.446   1.840  1.00  0.00           C  
HETATM   20  O6  UNL     1       5.533  -0.614   3.174  1.00  0.00           O  
HETATM   21  C15 UNL     1       6.907  -0.592   3.509  1.00  0.00           C  
HETATM   22  C16 UNL     1       6.105  -0.265   0.865  1.00  0.00           C  
HETATM   23  C17 UNL     1       5.754  -0.099  -0.459  1.00  0.00           C  
HETATM   24  O7  UNL     1       6.682   0.074  -1.384  1.00  0.00           O  
HETATM   25  C18 UNL     1       6.448   0.239  -2.654  1.00  0.00           C  
HETATM   26  C19 UNL     1       7.549   0.426  -3.613  1.00  0.00           C  
HETATM   27  C20 UNL     1       7.373   0.607  -4.946  1.00  0.00           C  
HETATM   28  C21 UNL     1       8.480   0.778  -5.789  1.00  0.00           C  
HETATM   29  C22 UNL     1       9.771   0.770  -5.312  1.00  0.00           C  
HETATM   30  O8  UNL     1      10.876   0.940  -6.146  1.00  0.00           O  
HETATM   31  C23 UNL     1       9.940   0.585  -3.964  1.00  0.00           C  
HETATM   32  C24 UNL     1       8.848   0.415  -3.124  1.00  0.00           C  
HETATM   33  C25 UNL     1       5.133   0.229  -3.038  1.00  0.00           C  
HETATM   34  C26 UNL     1       4.108   0.048  -2.092  1.00  0.00           C  
HETATM   35  O9  UNL     1       2.922   0.042  -2.471  1.00  0.00           O  
HETATM   36  C27 UNL     1       4.409  -0.122  -0.764  1.00  0.00           C  
HETATM   37  C28 UNL     1       3.442  -0.308   0.243  1.00  0.00           C  
HETATM   38  O10 UNL     1       2.138  -0.320  -0.098  1.00  0.00           O  
HETATM   39  O11 UNL     1       2.970   0.526   3.531  1.00  0.00           O  
HETATM   40  C29 UNL     1       2.752   0.154   4.831  1.00  0.00           C  
HETATM   41  C30 UNL     1       2.652   1.450   5.642  1.00  0.00           C  
HETATM   42  O12 UNL     1       3.834   2.173   5.531  1.00  0.00           O  
HETATM   43  C31 UNL     1       1.497  -0.613   5.047  1.00  0.00           C  
HETATM   44  O13 UNL     1       0.397   0.276   5.055  1.00  0.00           O  
HETATM   45  C32 UNL     1       1.217  -1.695   4.040  1.00  0.00           C  
HETATM   46  O14 UNL     1      -0.099  -2.024   4.152  1.00  0.00           O  
HETATM   47  C33 UNL     1      -1.231  -2.831   1.531  1.00  0.00           C  
HETATM   48  O15 UNL     1      -1.269  -3.361   0.214  1.00  0.00           O  
HETATM   49  C34 UNL     1      -2.631  -2.346   1.829  1.00  0.00           C  
HETATM   50  O16 UNL     1      -3.570  -3.193   1.248  1.00  0.00           O  
HETATM   51  C35 UNL     1      -2.863  -0.952   1.335  1.00  0.00           C  
HETATM   52  O17 UNL     1      -2.886  -0.025   2.405  1.00  0.00           O  
HETATM   53  C36 UNL     1      -8.862   1.899  -1.046  1.00  0.00           C  
HETATM   54  C37 UNL     1     -10.121   2.463  -0.831  1.00  0.00           C  
HETATM   55  C38 UNL     1     -11.009   2.528  -1.855  1.00  0.00           C  
HETATM   56  O18 UNL     1     -12.279   3.089  -1.672  1.00  0.00           O  
HETATM   57  H1  UNL     1     -10.739   0.862  -5.483  1.00  0.00           H  
HETATM   58  H2  UNL     1     -12.460   1.389  -5.827  1.00  0.00           H  
HETATM   59  H3  UNL     1     -11.121   2.505  -6.113  1.00  0.00           H  
HETATM   60  H4  UNL     1      -9.152   1.103  -4.256  1.00  0.00           H  
HETATM   61  H5  UNL     1      -6.945   0.430  -3.495  1.00  0.00           H  
HETATM   62  H6  UNL     1      -6.433   1.052  -0.599  1.00  0.00           H  
HETATM   63  H7  UNL     1      -2.773  -1.685  -1.390  1.00  0.00           H  
HETATM   64  H8  UNL     1      -2.081  -0.061  -1.864  1.00  0.00           H  
HETATM   65  H9  UNL     1      -1.834   0.616   0.383  1.00  0.00           H  
HETATM   66  H10 UNL     1      -0.700  -0.774   2.158  1.00  0.00           H  
HETATM   67  H11 UNL     1       0.788  -0.116   2.790  1.00  0.00           H  
HETATM   68  H12 UNL     1       3.385  -1.417   3.424  1.00  0.00           H  
HETATM   69  H13 UNL     1       7.460  -1.354   2.898  1.00  0.00           H  
HETATM   70  H14 UNL     1       7.380   0.388   3.355  1.00  0.00           H  
HETATM   71  H15 UNL     1       7.006  -0.810   4.605  1.00  0.00           H  
HETATM   72  H16 UNL     1       7.172  -0.244   1.089  1.00  0.00           H  
HETATM   73  H17 UNL     1       6.381   0.620  -5.356  1.00  0.00           H  
HETATM   74  H18 UNL     1       8.320   0.922  -6.851  1.00  0.00           H  
HETATM   75  H19 UNL     1      11.240   1.863  -6.327  1.00  0.00           H  
HETATM   76  H20 UNL     1      10.938   0.573  -3.564  1.00  0.00           H  
HETATM   77  H21 UNL     1       9.003   0.271  -2.064  1.00  0.00           H  
HETATM   78  H22 UNL     1       4.848   0.359  -4.069  1.00  0.00           H  
HETATM   79  H23 UNL     1       1.600  -0.234  -0.876  1.00  0.00           H  
HETATM   80  H24 UNL     1       3.612  -0.410   5.276  1.00  0.00           H  
HETATM   81  H25 UNL     1       2.355   1.262   6.676  1.00  0.00           H  
HETATM   82  H26 UNL     1       1.846   2.049   5.163  1.00  0.00           H  
HETATM   83  H27 UNL     1       3.752   2.847   4.807  1.00  0.00           H  
HETATM   84  H28 UNL     1       1.515  -1.049   6.068  1.00  0.00           H  
HETATM   85  H29 UNL     1      -0.449  -0.218   4.938  1.00  0.00           H  
HETATM   86  H30 UNL     1       1.922  -2.512   4.169  1.00  0.00           H  
HETATM   87  H31 UNL     1      -0.291  -2.280   5.086  1.00  0.00           H  
HETATM   88  H32 UNL     1      -0.846  -3.605   2.171  1.00  0.00           H  
HETATM   89  H33 UNL     1      -0.336  -3.702   0.072  1.00  0.00           H  
HETATM   90  H34 UNL     1      -2.725  -2.321   2.943  1.00  0.00           H  
HETATM   91  H35 UNL     1      -3.797  -3.952   1.813  1.00  0.00           H  
HETATM   92  H36 UNL     1      -3.915  -0.923   0.923  1.00  0.00           H  
HETATM   93  H37 UNL     1      -3.588   0.624   2.272  1.00  0.00           H  
HETATM   94  H38 UNL     1      -8.201   1.876  -0.189  1.00  0.00           H  
HETATM   95  H39 UNL     1     -10.416   2.855   0.132  1.00  0.00           H  
HETATM   96  H40 UNL     1     -12.567   3.454  -0.792  1.00  0.00           H  
CONECT    1    2   57   58   59
CONECT    2    3
CONECT    3    4    4   55
CONECT    4    5   60
CONECT    5    6   53   53
CONECT    6    7    7   61
CONECT    7    8   62
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   63   64
CONECT   12   13   51   65
CONECT   13   14
CONECT   14   15   47   66
CONECT   15   16
CONECT   16   17   45   67
CONECT   17   18   39   68
CONECT   18   19   19   37
CONECT   19   20   22
CONECT   20   21
CONECT   21   69   70   71
CONECT   22   23   23   72
CONECT   23   24   36
CONECT   24   25
CONECT   25   26   33   33
CONECT   26   27   27   32
CONECT   27   28   73
CONECT   28   29   29   74
CONECT   29   30   31
CONECT   30   75
CONECT   31   32   32   76
CONECT   32   77
CONECT   33   34   78
CONECT   34   35   35   36
CONECT   36   37   37
CONECT   37   38
CONECT   38   79
CONECT   39   40
CONECT   40   41   43   80
CONECT   41   42   81   82
CONECT   42   83
CONECT   43   44   45   84
CONECT   44   85
CONECT   45   46   86
CONECT   46   87
CONECT   47   48   49   88
CONECT   48   89
CONECT   49   50   51   90
CONECT   50   91
CONECT   51   52   92
CONECT   52   93
CONECT   53   54   94
CONECT   54   55   55   95
CONECT   55   56
CONECT   56   96
END

HMDB0037464
     RDKit          3D
Spinosin B
 96101  0  0  0  0  0  0  0  0999 V2000
  -11.4601    1.6909   -5.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6163    2.1321   -4.1063 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6587    2.0317   -3.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4143    1.4834   -3.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4714    1.3980   -2.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1655    0.8026   -2.5046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2453    0.6918   -1.5993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9236    0.0777   -1.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6847   -0.3510   -3.0434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9557   -0.0364   -0.9276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6765   -0.6103   -1.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9708   -0.4994    0.2357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7084   -1.0288    0.1943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3832   -1.5627    1.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9417   -1.8151    1.6843 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4939   -0.9925    2.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8783   -0.6578    2.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7803   -0.4754    1.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1701   -0.4462    1.8401 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5330   -0.6135    3.1738 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9073   -0.5921    3.5093 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1046   -0.2654    0.8649 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7539   -0.0989   -0.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6824    0.0745   -1.3843 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4482    0.2392   -2.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5488    0.4256   -3.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3728    0.6071   -4.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4798    0.7784   -5.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7712    0.7698   -5.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8764    0.9404   -6.1461 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9403    0.5851   -3.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8483    0.4155   -3.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1331    0.2289   -3.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1078    0.0478   -2.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9217    0.0421   -2.4708 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4087   -0.1218   -0.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4425   -0.3081    0.2427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1378   -0.3202   -0.0982 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9698    0.5256    3.5310 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7515    0.1541    4.8313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6519    1.4495    5.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8335    2.1728    5.5307 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4967   -0.6132    5.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3974    0.2756    5.0546 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2169   -1.6949    4.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0987   -2.0241    4.1518 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2312   -2.8309    1.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2688   -3.3609    0.2140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6311   -2.3464    1.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5700   -3.1933    1.2483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8631   -0.9517    1.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8857   -0.0252    2.4053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8617    1.8987   -1.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1205    2.4632   -0.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0094    2.5285   -1.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2793    3.0887   -1.6718 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7385    0.8622   -5.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4596    1.3892   -5.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1206    2.5046   -6.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1519    1.1035   -4.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9446    0.4296   -3.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4335    1.0525   -0.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7732   -1.6854   -1.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0809   -0.0611   -1.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8344    0.6157    0.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7002   -0.7735    2.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7882   -0.1155    2.7903 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3846   -1.4175    3.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4597   -1.3541    2.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3795    0.3877    3.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0057   -0.8097    4.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1719   -0.2438    1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3805    0.6205   -5.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3197    0.9222   -6.8511 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2405    1.8632   -6.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9380    0.5729   -3.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0035    0.2709   -2.0638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8481    0.3594   -4.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6002   -0.2341   -0.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6123   -0.4097    5.2757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3551    1.2619    6.6760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8456    2.0491    5.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7519    2.8469    4.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5147   -1.0491    6.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4490   -0.2183    4.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9218   -2.5122    4.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2911   -2.2802    5.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8456   -3.6045    2.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3358   -3.7020    0.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7250   -2.3214    2.9427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7971   -3.9517    1.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9149   -0.9228    0.9229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5883    0.6242    2.2719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2008    1.8764   -0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4163    2.8552    0.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5667    3.4544   -0.7920 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
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 27 28  1  0
 28 29  2  0
 29 30  1  0
 29 31  1  0
 31 32  2  0
 25 33  2  0
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 34 35  2  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 17 39  1  0
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 41 42  1  0
 40 43  1  0
 43 44  1  0
 43 45  1  0
 45 46  1  0
 14 47  1  0
 47 48  1  0
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 51 52  1  0
  5 53  2  0
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 51 12  1  0
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 37 18  1  0
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 32 26  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  4 60  1  0
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 56 96  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Spinosin 6'''-(e)-ferulate	HMDB
[6-({4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-4H-chromen-6-yl]-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₃₈H₄₀O₁₈

Average Molecular Weight

784.7134

Monoisotopic Molecular Weight

784.221464476

IUPAC Name

[6-({4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxo-4H-chromen-6-yl]-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

Traditional Name

[6-({4,5-dihydroxy-2-[5-hydroxy-2-(4-hydroxyphenyl)-7-methoxy-4-oxochromen-6-yl]-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

CAS Registry Number

77690-92-7

SMILES

COC1=CC2=C(C(=O)C=C(O2)C2=CC=C(O)C=C2)C(O)=C1C1OC(CO)C(O)C(O)C1OC1OC(COC(=O)\C=C\C2=CC(OC)=C(O)C=C2)C(O)C(O)C1O

InChI Identifier

InChI=1S/C38H40O18/c1-50-22-11-16(3-9-19(22)41)4-10-27(43)52-15-26-31(45)33(47)35(49)38(55-26)56-37-34(48)30(44)25(14-39)54-36(37)29-23(51-2)13-24-28(32(29)46)20(42)12-21(53-24)17-5-7-18(40)8-6-17/h3-13,25-26,30-31,33-41,44-49H,14-15H2,1-2H3/b10-4+

InChI Key

WZAXZHIVHPRTIU-ONNFQVAWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid c-glycosides. Flavonoid C-glycosides are compounds containing a carbohydrate moiety which is C-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid C-glycosides

Alternative Parents

Substituents

Flavonoid c-glycoside
7-methoxyflavonoid-skeleton
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Phenolic glycoside
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
Cinnamic acid ester
C-glycosyl compound
Chromone
Disaccharide
Glycosyl compound
O-glycosyl compound
1-benzopyran
Benzopyran
Methoxyphenol
Anisole
Styrene
Phenoxy compound
Methoxybenzene
Phenol ether
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Pyranone
Phenol
Oxane
Fatty acyl
Monocyclic benzene moiety
Pyran
Benzenoid
Enoate ester
Heteroaromatic compound
Alpha,beta-unsaturated carboxylic ester
Vinylogous acid
Secondary alcohol
Carboxylic acid ester
Ether
Polyol
Carboxylic acid derivative
Organoheterocyclic compound
Acetal
Oxacycle
Monocarboxylic acid or derivatives
Dialkyl ether
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Alcohol
Organooxygen compound
Primary alcohol
Organic oxide
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0037464)
Cytoplasm (HMDB: HMDB0037464)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037464)

Source

Exogenous

Exogenous (HMDB: HMDB0037464)

Food

Food (HMDB: HMDB0037464)

Fruit

Fruits (FooDB: FOOD00871)

Endogenous

Plant

Plant (HMDB: HMDB0037464)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0037464)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	194 - 197 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	5.31 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.37 g/L	ALOGPS
logP	1.41	ALOGPS
logP	0.9	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	8.03	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	280.82 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	190.94 m³·mol⁻¹	ChemAxon
Polarizability	77.88 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	262.729	30932474
DeepCCS	[M-H]-	260.833	30932474
DeepCCS	[M-2H]-	294.543	30932474
DeepCCS	[M+Na]+	268.626	30932474
AllCCS	[M+H]+	265.4	32859911
AllCCS	[M+H-H2O]+	265.1	32859911
AllCCS	[M+NH4]+	265.7	32859911
AllCCS	[M+Na]+	265.8	32859911
AllCCS	[M-H]-	265.2	32859911
AllCCS	[M+Na-2H]-	270.0	32859911
AllCCS	[M+HCOO]-	275.3	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.	5.07 minutes	32390414
Predicted by Siyang on May 30, 2022	12.8487 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.28 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	116.1 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2910.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	178.2 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	171.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	178.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	113.0 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	407.6 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	471.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	430.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	900.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	525.4 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	1501.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	340.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	344.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	318.3 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	292.0 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	51.1 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Spinosin B	COC1=CC2=C(C(=O)C=C(O2)C2=CC=C(O)C=C2)C(O)=C1C1OC(CO)C(O)C(O)C1OC1OC(COC(=O)\C=C\C2=CC(OC)=C(O)C=C2)C(O)C(O)C1O	8188.5	Standard polar	33892256
Spinosin B	COC1=CC2=C(C(=O)C=C(O2)C2=CC=C(O)C=C2)C(O)=C1C1OC(CO)C(O)C(O)C1OC1OC(COC(=O)\C=C\C2=CC(OC)=C(O)C=C2)C(O)C(O)C1O	5822.8	Standard non polar	33892256
Spinosin B	COC1=CC2=C(C(=O)C=C(O2)C2=CC=C(O)C=C2)C(O)=C1C1OC(CO)C(O)C(O)C1OC1OC(COC(=O)\C=C\C2=CC(OC)=C(O)C=C2)C(O)C(O)C1O	7323.9	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 - Spinosin B GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spinosin B GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spinosin B GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spinosin B GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spinosin B GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spinosin B GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spinosin B GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spinosin B GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spinosin B GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spinosin B GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spinosin B GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spinosin B GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spinosin B GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spinosin B GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spinosin B GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spinosin B GC-MS (TBDMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spinosin B GC-MS (TBDMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Spinosin B GC-MS (TBDMS_1_9) - 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 - Spinosin B 10V, Positive-QTOF	splash10-00os-0300920600-f28cc44aef120653f82a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinosin B 20V, Positive-QTOF	splash10-004j-0300900000-b5adfbdb1e7658f4ddd0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinosin B 40V, Positive-QTOF	splash10-03fr-0429500000-6844824b33e9ce814d6b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinosin B 10V, Negative-QTOF	splash10-005c-0911300400-d70640cad564d89a4495	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinosin B 20V, Negative-QTOF	splash10-004l-1902400100-047582d64752e363e466	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinosin B 40V, Negative-QTOF	splash10-052g-1904400000-9eae68409aba5690c877	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinosin B 10V, Negative-QTOF	splash10-001i-0000000900-59ce7a78ad5d5d2bcd3e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinosin B 20V, Negative-QTOF	splash10-00lu-0000000900-7730180757a6b75f5db6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinosin B 10V, Positive-QTOF	splash10-000i-0000000900-58d00e8c0d8949a8b459	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinosin B 20V, Positive-QTOF	splash10-000i-0000000900-26e5d5a08372a3e83d98	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Spinosin B 40V, Positive-QTOF	splash10-0006-0100000900-fcdaa73507680f70860d	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

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

FDB016529

KNApSAcK ID

C00006335

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

131752193

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1861291

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 Spinosin B (HMDB0037464)

MOL for HMDB0037464 (Spinosin B)

3D MOL for HMDB0037464 (Spinosin B)

3D SDF for HMDB0037464 (Spinosin B)

3D-SDF for HMDB0037464 (Spinosin B)

PDB for HMDB0037464 (Spinosin B)

3D PDB for HMDB0037464 (Spinosin B)

SMILES for HMDB0037464 (Spinosin B)

INCHI for HMDB0037464 (Spinosin B)

Structure for HMDB0037464 (Spinosin B)

3D Structure for HMDB0037464 (Spinosin B)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra