Hmdb loader

Showing metabocard for Crosatoside A (HMDB0039124)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 00:29:27 UTC
Update Date2022-03-07 02:56:05 UTC
HMDB IDHMDB0039124
Secondary Accession Numbers
  • HMDB39124
Metabolite Identification
Common NameCrosatoside A
DescriptionCrosatoside A belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone. Crosatoside A has been detected, but not quantified in, herbs and spices and saffrons (Crocus sativus). This could make crosatoside a a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Crosatoside A.
Structure
Data?1563863318
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0039124 (Crosatoside A)


  Mrv0541 05061310522D          

 44 48  0  0  0  0            999 V2000
    9.2881    2.0625    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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    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
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    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
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  9  1  1  0  0  0  0
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 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
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 13  4  1  0  0  0  0
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 14 13  2  0  0  0  0
 15  7  2  0  0  0  0
 16  8  1  0  0  0  0
 17 12  2  0  0  0  0
 17 15  1  0  0  0  0
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 19 16  1  0  0  0  0
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 21 18  1  0  0  0  0
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 28 26  1  0  0  0  0
 29  8  1  0  0  0  0
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 31 12  1  0  0  0  0
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 35 21  1  0  0  0  0
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 39  2  1  0  0  0  0
 39 14  1  0  0  0  0
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 43 16  1  0  0  0  0
 43 28  1  0  0  0  0
 44 26  1  0  0  0  0
 44 27  1  0  0  0  0
M  END
Download

3D MOL for HMDB0039124 (Crosatoside A)

HMDB0039124
     RDKit          3D
Crosatoside A
 76 80  0  0  0  0  0  0  0  0999 V2000
    1.7331    1.6924   -2.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8400    0.7500   -2.0291 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1706    0.0020   -0.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3937    0.2252   -0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8223   -0.4599    0.8774 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1757   -0.1816    1.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0647    0.2163    0.4437 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2819    0.4816    0.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1782    0.8984   -0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4812    1.1883    0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4011    1.6077   -0.8719 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9619    1.0890    1.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0771    0.6716    2.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5335    0.5655    3.6610 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7501    0.3726    2.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8699   -0.0294    3.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1764   -0.1645    4.2456 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5251   -0.3172    2.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7195   -0.6935    3.6886 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9314   -1.3677    1.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7045   -1.6141    0.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7567   -1.8492   -2.8563 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3423   -0.0699    3.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5040    0.0478    4.1572 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1432    1.6330    1.9825 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8271    2.5846   -1.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3743    2.0302   -3.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7602    1.2720   -2.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0703    0.9559   -0.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8718    1.0002   -1.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9815    1.3067    1.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2033    0.3235    4.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7932   -0.8730    3.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2168   -1.9829    2.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.1557   -1.0913   -4.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7527    0.3119   -2.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9401    1.7492   -3.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6213   -1.2092   -1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8831    2.0159    2.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5450   -0.0803    0.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1544    0.1499    2.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7790   -0.9715    2.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1293    1.8037    3.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2557   -0.6492    4.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7096   -1.1077    2.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5982   -0.7174    4.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7489   -0.3773    1.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6848    2.2442    1.4120 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  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
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 16 18  1  0
 18 19  1  0
  5 20  2  0
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 31 32  1  0
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 39 40  1  0
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 41 42  1  0
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 43 44  1  0
 22  3  1  0
 33 24  1  0
 43 35  1  0
 18  6  2  0
 15  8  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
  9 49  1  0
 11 50  1  0
 12 51  1  0
 14 52  1  0
 19 53  1  0
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 38 68  1  0
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 38 70  1  0
 39 71  1  0
 40 72  1  0
 41 73  1  0
 42 74  1  0
 43 75  1  0
 44 76  1  0
M  END
Download

3D SDF for HMDB0039124 (Crosatoside A)


  Mrv0541 05061310522D          

 44 48  0  0  0  0            999 V2000
    9.2881    2.0625    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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    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
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    2.4750    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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    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
    8.5737    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.8250    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
    7.1447    3.3000    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
    6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    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
    7.8592    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   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
    5.7158    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  9  1  1  0  0  0  0
 10  3  1  0  0  0  0
 10  5  2  0  0  0  0
 11  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  6  1  0  0  0  0
 13  4  1  0  0  0  0
 14  5  1  0  0  0  0
 14 13  2  0  0  0  0
 15  7  2  0  0  0  0
 16  8  1  0  0  0  0
 17 12  2  0  0  0  0
 17 15  1  0  0  0  0
 18  9  1  0  0  0  0
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25 10  1  0  0  0  0
 25 23  2  0  0  0  0
 26 22  1  0  0  0  0
 27 24  1  0  0  0  0
 28 26  1  0  0  0  0
 29  8  1  0  0  0  0
 30 11  1  0  0  0  0
 31 12  1  0  0  0  0
 32 18  1  0  0  0  0
 33 19  1  0  0  0  0
 34 20  2  0  0  0  0
 35 21  1  0  0  0  0
 36 22  1  0  0  0  0
 37 23  1  0  0  0  0
 38 24  1  0  0  0  0
 39  2  1  0  0  0  0
 39 14  1  0  0  0  0
 40  9  1  0  0  0  0
 40 27  1  0  0  0  0
 41 15  1  0  0  0  0
 41 25  1  0  0  0  0
 42 13  1  0  0  0  0
 42 28  1  0  0  0  0
 43 16  1  0  0  0  0
 43 28  1  0  0  0  0
 44 26  1  0  0  0  0
 44 27  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0039124

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C=CC(=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C28H32O16/c1-9-18(32)21(35)24(38)27(40-9)44-26-22(36)19(33)16(8-29)43-28(26)42-13-4-3-10(5-14(13)39-2)25-23(37)20(34)17-12(31)6-11(30)7-15(17)41-25/h3-7,9,16,18-19,21-22,24,26-33,35-38H,8H2,1-2H3

> <INCHI_KEY>
KBVVGMZQNYSITN-UHFFFAOYSA-N

> <FORMULA>
C28H32O16

> <MOLECULAR_WEIGHT>
624.5441

> <EXACT_MASS>
624.169034976

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
61.06657175829167

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3-methoxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one

> <ALOGPS_LOGP>
-0.06

> <JCHEM_LOGP>
-0.6898002523333331

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.75329632554228

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.443898921834901

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121826294490695

> <JCHEM_POLAR_SURFACE_AREA>
254.5199999999999

> <JCHEM_REFRACTIVITY>
144.3585

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3-methoxyphenyl)-3,5,7-trihydroxychromen-4-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0039124 (Crosatoside A)

HMDB0039124
     RDKit          3D
Crosatoside A
 76 80  0  0  0  0  0  0  0  0999 V2000
    1.7331    1.6924   -2.5518 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8400    0.7500   -2.0291 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1706    0.0020   -0.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3937    0.2252   -0.2725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8223   -0.4599    0.8774 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1757   -0.1816    1.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0647    0.2163    0.4437 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2819    0.4816    0.7758 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1782    0.8984   -0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4812    1.1883    0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4011    1.6077   -0.8719 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9619    1.0890    1.3717 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0771    0.6716    2.3880 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5335    0.5655    3.6610 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7501    0.3726    2.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8699   -0.0294    3.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1764   -0.1645    4.2456 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5251   -0.3172    2.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7195   -0.6935    3.6886 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9314   -1.3677    1.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7045   -1.6141    0.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2817   -0.9207   -0.3696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9332   -1.1955   -0.8968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6461   -0.7497   -1.9706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7567   -1.8492   -2.8563 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9234   -1.8807   -3.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6593   -2.7624   -4.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2904   -4.0444   -4.4127 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3247   -0.5164   -4.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4758   -0.6686   -4.8176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6574    0.3219   -2.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1484    1.5911   -3.0260 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0501   -0.3038   -1.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9289    0.6041   -0.5359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5729    0.2778    0.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4606    1.3406    0.8891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2790    1.1000    1.9738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2393   -0.0373    1.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4975    0.8526    3.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3952    0.3147    4.1695 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3423   -0.0699    3.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5040    0.0478    4.1572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5763    0.3093    1.7686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1432    1.6330    1.9825 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8271    2.5846   -1.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3743    2.0302   -3.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7602    1.2720   -2.7071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0703    0.9559   -0.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8718    1.0002   -1.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0533    1.6840   -1.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9815    1.3067    1.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2033    0.3235    4.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7932   -0.8730    3.7655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2168   -1.9829    2.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0316   -2.3444    1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1520    0.0761   -2.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7038   -2.3813   -2.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8317   -2.3309   -5.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5648   -2.8625   -5.4223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6575   -4.4681   -5.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4888   -0.0903   -4.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1557   -1.0913   -4.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7527    0.3119   -2.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9401    1.7492   -3.9856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6213   -1.2092   -1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0956   -0.6890    0.6271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8831    2.0159    2.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5450   -0.0803    0.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1544    0.1499    2.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7790   -0.9715    2.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1293    1.8037    3.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2557   -0.6492    4.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7096   -1.1077    2.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5982   -0.7174    4.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7489   -0.3773    1.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6848    2.2442    1.4120 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  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 10 12  2  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
  5 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 39 41  1  0
 41 42  1  0
 41 43  1  0
 43 44  1  0
 22  3  1  0
 33 24  1  0
 43 35  1  0
 18  6  2  0
 15  8  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  4 48  1  0
  9 49  1  0
 11 50  1  0
 12 51  1  0
 14 52  1  0
 19 53  1  0
 20 54  1  0
 21 55  1  0
 24 56  1  0
 26 57  1  0
 27 58  1  0
 27 59  1  0
 28 60  1  0
 29 61  1  0
 30 62  1  0
 31 63  1  0
 32 64  1  0
 33 65  1  0
 35 66  1  0
 37 67  1  0
 38 68  1  0
 38 69  1  0
 38 70  1  0
 39 71  1  0
 40 72  1  0
 41 73  1  0
 42 74  1  0
 43 75  1  0
 44 76  1  0
M  END
Download

PDB for HMDB0039124 (Crosatoside A)

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      17.338   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      16.004   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.671   6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.337   1.540   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      13.337   6.160   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.337   4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      17.338   6.930   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      14.671  -0.770   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      14.671   8.470   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      14.671   2.310   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      14.671   3.850   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      10.669   0.000   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   39                                                            
CONECT    3    4   10                                                       
CONECT    4    3   13                                                       
CONECT    5   10   14                                                       
CONECT    6   11   12                                                       
CONECT    7   11   15                                                       
CONECT    8   16   29                                                       
CONECT    9    1   18   40                                                  
CONECT   10    3    5   25                                                  
CONECT   11    6    7   30                                                  
CONECT   12    6   17   31                                                  
CONECT   13    4   14   42                                                  
CONECT   14    5   13   39                                                  
CONECT   15    7   17   41                                                  
CONECT   16    8   19   43                                                  
CONECT   17   12   15   20                                                  
CONECT   18    9   21   32                                                  
CONECT   19   16   22   33                                                  
CONECT   20   17   23   34                                                  
CONECT   21   18   24   35                                                  
CONECT   22   19   26   36                                                  
CONECT   23   20   25   37                                                  
CONECT   24   21   27   38                                                  
CONECT   25   10   23   41                                                  
CONECT   26   22   28   44                                                  
CONECT   27   24   40   44                                                  
CONECT   28   26   42   43                                                  
CONECT   29    8                                                            
CONECT   30   11                                                            
CONECT   31   12                                                            
CONECT   32   18                                                            
CONECT   33   19                                                            
CONECT   34   20                                                            
CONECT   35   21                                                            
CONECT   36   22                                                            
CONECT   37   23                                                            
CONECT   38   24                                                            
CONECT   39    2   14                                                       
CONECT   40    9   27                                                       
CONECT   41   15   25                                                       
CONECT   42   13   28                                                       
CONECT   43   16   28                                                       
CONECT   44   26   27                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   96    0
END
Download

3D PDB for HMDB0039124 (Crosatoside A)

COMPND    HMDB0039124
HETATM    1  C1  UNL     1       1.733   1.692  -2.552  1.00  0.00           C  
HETATM    2  O1  UNL     1       0.840   0.750  -2.029  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.171   0.002  -0.871  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.394   0.225  -0.273  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.822  -0.460   0.877  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.176  -0.182   1.344  1.00  0.00           C  
HETATM    7  O2  UNL     1       5.065   0.216   0.444  1.00  0.00           O  
HETATM    8  C6  UNL     1       6.282   0.482   0.776  1.00  0.00           C  
HETATM    9  C7  UNL     1       7.178   0.898  -0.220  1.00  0.00           C  
HETATM   10  C8  UNL     1       8.481   1.188   0.101  1.00  0.00           C  
HETATM   11  O3  UNL     1       9.401   1.608  -0.872  1.00  0.00           O  
HETATM   12  C9  UNL     1       8.962   1.089   1.372  1.00  0.00           C  
HETATM   13  C10 UNL     1       8.077   0.672   2.388  1.00  0.00           C  
HETATM   14  O4  UNL     1       8.533   0.566   3.661  1.00  0.00           O  
HETATM   15  C11 UNL     1       6.750   0.373   2.083  1.00  0.00           C  
HETATM   16  C12 UNL     1       5.870  -0.029   3.032  1.00  0.00           C  
HETATM   17  O5  UNL     1       6.176  -0.164   4.246  1.00  0.00           O  
HETATM   18  C13 UNL     1       4.525  -0.317   2.651  1.00  0.00           C  
HETATM   19  O6  UNL     1       3.720  -0.694   3.689  1.00  0.00           O  
HETATM   20  C14 UNL     1       1.931  -1.368   1.354  1.00  0.00           C  
HETATM   21  C15 UNL     1       0.704  -1.614   0.784  1.00  0.00           C  
HETATM   22  C16 UNL     1       0.282  -0.921  -0.370  1.00  0.00           C  
HETATM   23  O7  UNL     1      -0.933  -1.196  -0.897  1.00  0.00           O  
HETATM   24  C17 UNL     1      -1.646  -0.750  -1.971  1.00  0.00           C  
HETATM   25  O8  UNL     1      -1.757  -1.849  -2.856  1.00  0.00           O  
HETATM   26  C18 UNL     1      -2.923  -1.881  -3.565  1.00  0.00           C  
HETATM   27  C19 UNL     1      -2.659  -2.762  -4.794  1.00  0.00           C  
HETATM   28  O9  UNL     1      -2.290  -4.044  -4.413  1.00  0.00           O  
HETATM   29  C20 UNL     1      -3.325  -0.516  -4.017  1.00  0.00           C  
HETATM   30  O10 UNL     1      -4.476  -0.669  -4.818  1.00  0.00           O  
HETATM   31  C21 UNL     1      -3.657   0.322  -2.803  1.00  0.00           C  
HETATM   32  O11 UNL     1      -3.148   1.591  -3.026  1.00  0.00           O  
HETATM   33  C22 UNL     1      -3.050  -0.304  -1.550  1.00  0.00           C  
HETATM   34  O12 UNL     1      -2.929   0.604  -0.536  1.00  0.00           O  
HETATM   35  C23 UNL     1      -3.573   0.278   0.640  1.00  0.00           C  
HETATM   36  O13 UNL     1      -4.461   1.341   0.889  1.00  0.00           O  
HETATM   37  C24 UNL     1      -5.279   1.100   1.974  1.00  0.00           C  
HETATM   38  C25 UNL     1      -6.239  -0.037   1.716  1.00  0.00           C  
HETATM   39  C26 UNL     1      -4.498   0.853   3.245  1.00  0.00           C  
HETATM   40  O14 UNL     1      -5.395   0.315   4.169  1.00  0.00           O  
HETATM   41  C27 UNL     1      -3.342  -0.070   3.045  1.00  0.00           C  
HETATM   42  O15 UNL     1      -2.504   0.048   4.157  1.00  0.00           O  
HETATM   43  C28 UNL     1      -2.576   0.309   1.769  1.00  0.00           C  
HETATM   44  O16 UNL     1      -2.143   1.633   1.983  1.00  0.00           O  
HETATM   45  H1  UNL     1       1.827   2.585  -1.882  1.00  0.00           H  
HETATM   46  H2  UNL     1       1.374   2.030  -3.531  1.00  0.00           H  
HETATM   47  H3  UNL     1       2.760   1.272  -2.707  1.00  0.00           H  
HETATM   48  H4  UNL     1       3.070   0.956  -0.689  1.00  0.00           H  
HETATM   49  H5  UNL     1       6.872   1.000  -1.248  1.00  0.00           H  
HETATM   50  H6  UNL     1       9.053   1.684  -1.815  1.00  0.00           H  
HETATM   51  H7  UNL     1       9.981   1.307   1.674  1.00  0.00           H  
HETATM   52  H8  UNL     1       8.203   0.324   4.522  1.00  0.00           H  
HETATM   53  H9  UNL     1       2.793  -0.873   3.766  1.00  0.00           H  
HETATM   54  H10 UNL     1       2.217  -1.983   2.201  1.00  0.00           H  
HETATM   55  H11 UNL     1       0.032  -2.344   1.203  1.00  0.00           H  
HETATM   56  H12 UNL     1      -1.152   0.076  -2.508  1.00  0.00           H  
HETATM   57  H13 UNL     1      -3.704  -2.381  -2.936  1.00  0.00           H  
HETATM   58  H14 UNL     1      -1.832  -2.331  -5.379  1.00  0.00           H  
HETATM   59  H15 UNL     1      -3.565  -2.863  -5.422  1.00  0.00           H  
HETATM   60  H16 UNL     1      -1.658  -4.468  -5.043  1.00  0.00           H  
HETATM   61  H17 UNL     1      -2.489  -0.090  -4.595  1.00  0.00           H  
HETATM   62  H18 UNL     1      -5.156  -1.091  -4.224  1.00  0.00           H  
HETATM   63  H19 UNL     1      -4.753   0.312  -2.672  1.00  0.00           H  
HETATM   64  H20 UNL     1      -2.940   1.749  -3.986  1.00  0.00           H  
HETATM   65  H21 UNL     1      -3.621  -1.209  -1.274  1.00  0.00           H  
HETATM   66  H22 UNL     1      -4.096  -0.689   0.627  1.00  0.00           H  
HETATM   67  H23 UNL     1      -5.883   2.016   2.134  1.00  0.00           H  
HETATM   68  H24 UNL     1      -6.545  -0.080   0.651  1.00  0.00           H  
HETATM   69  H25 UNL     1      -7.154   0.150   2.329  1.00  0.00           H  
HETATM   70  H26 UNL     1      -5.779  -0.972   2.062  1.00  0.00           H  
HETATM   71  H27 UNL     1      -4.129   1.804   3.682  1.00  0.00           H  
HETATM   72  H28 UNL     1      -5.256  -0.649   4.314  1.00  0.00           H  
HETATM   73  H29 UNL     1      -3.710  -1.108   2.993  1.00  0.00           H  
HETATM   74  H30 UNL     1      -2.598  -0.717   4.778  1.00  0.00           H  
HETATM   75  H31 UNL     1      -1.749  -0.377   1.609  1.00  0.00           H  
HETATM   76  H32 UNL     1      -2.685   2.244   1.412  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3
CONECT    3    4    4   22
CONECT    4    5   48
CONECT    5    6   20   20
CONECT    6    7   18   18
CONECT    7    8
CONECT    8    9    9   15
CONECT    9   10   49
CONECT   10   11   12   12
CONECT   11   50
CONECT   12   13   51
CONECT   13   14   15   15
CONECT   14   52
CONECT   15   16
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   53
CONECT   20   21   54
CONECT   21   22   22   55
CONECT   22   23
CONECT   23   24
CONECT   24   25   33   56
CONECT   25   26
CONECT   26   27   29   57
CONECT   27   28   58   59
CONECT   28   60
CONECT   29   30   31   61
CONECT   30   62
CONECT   31   32   33   63
CONECT   32   64
CONECT   33   34   65
CONECT   34   35
CONECT   35   36   43   66
CONECT   36   37
CONECT   37   38   39   67
CONECT   38   68   69   70
CONECT   39   40   41   71
CONECT   40   72
CONECT   41   42   43   73
CONECT   42   74
CONECT   43   44   75
CONECT   44   76
END
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SMILES for HMDB0039124 (Crosatoside A)

COC1=C(OC2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C=CC(=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1
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INCHI for HMDB0039124 (Crosatoside A)

InChI=1S/C28H32O16/c1-9-18(32)21(35)24(38)27(40-9)44-26-22(36)19(33)16(8-29)43-28(26)42-13-4-3-10(5-14(13)39-2)25-23(37)20(34)17-12(31)6-11(30)7-15(17)41-25/h3-7,9,16,18-19,21-22,24,26-33,35-38H,8H2,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Isorhamnetin 4'-neohesperidosideHMDB
Quercetin 3'-methyl ether 4'-rhamnosyl-(1->2)-glucosideHMDB
Chemical FormulaC28H32O16
Average Molecular Weight624.5441
Monoisotopic Molecular Weight624.169034976
IUPAC Name2-(4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3-methoxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one
Traditional Name2-(4-{[4,5-dihydroxy-6-(hydroxymethyl)-3-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy}-3-methoxyphenyl)-3,5,7-trihydroxychromen-4-one
CAS Registry Number139742-27-1
SMILES
COC1=C(OC2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C=CC(=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1
InChI Identifier
InChI=1S/C28H32O16/c1-9-18(32)21(35)24(38)27(40-9)44-26-22(36)19(33)16(8-29)43-28(26)42-13-4-3-10(5-14(13)39-2)25-23(37)20(34)17-12(31)6-11(30)7-15(17)41-25/h3-7,9,16,18-19,21-22,24,26-33,35-38H,8H2,1-2H3
InChI KeyKBVVGMZQNYSITN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as flavonoid o-glycosides. Flavonoid O-glycosides are compounds containing a carbohydrate moiety which is O-glycosidically linked to the 2-phenylchromen-4-one flavonoid backbone.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassFlavonoids
Sub ClassFlavonoid glycosides
Direct ParentFlavonoid O-glycosides
Alternative Parents
Substituents
  • Flavonoid-4p-o-glycoside
  • Flavonoid o-glycoside
  • 3-hydroxyflavone
  • 3p-methoxyflavonoid-skeleton
  • 3-hydroxyflavonoid
  • 5-hydroxyflavonoid
  • 7-hydroxyflavonoid
  • Hydroxyflavonoid
  • Flavone
  • Phenolic glycoside
  • Glycosyl compound
  • O-glycosyl compound
  • Disaccharide
  • Chromone
  • 1-benzopyran
  • Benzopyran
  • Phenoxy compound
  • Phenol ether
  • Anisole
  • Methoxybenzene
  • Pyranone
  • Alkyl aryl ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • 1-hydroxy-4-unsubstituted benzenoid
  • Benzenoid
  • Oxane
  • Monocyclic benzene moiety
  • Pyran
  • Heteroaromatic compound
  • Vinylogous acid
  • Secondary alcohol
  • Polyol
  • Organoheterocyclic compound
  • Oxacycle
  • Acetal
  • Ether
  • Primary alcohol
  • Organic oxide
  • Alcohol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility9978 mg/L @ 25 °C (est)The Good Scents Company Information System
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.25 g/LALOGPS
logP-0.06ALOGPS
logP-0.69ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)6.44ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count16ChemAxon
Hydrogen Donor Count9ChemAxon
Polar Surface Area254.52 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity144.36 m³·mol⁻¹ChemAxon
Polarizability61.07 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+229.50130932474
DeepCCS[M-H]-227.46430932474
DeepCCS[M-2H]-260.70430932474
DeepCCS[M+Na]+235.31630932474
AllCCS[M+H]+235.532859911
AllCCS[M+H-H2O]+234.332859911
AllCCS[M+NH4]+236.532859911
AllCCS[M+Na]+236.832859911
AllCCS[M-H]-231.332859911
AllCCS[M+Na-2H]-233.832859911
AllCCS[M+HCOO]-236.732859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
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, 2022.4.28 minutes32390414
Predicted by Siyang on May 30, 202211.2433 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.5 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid195.7 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2116.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid193.9 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid109.2 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid173.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid78.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid328.8 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid416.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)588.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid699.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid399.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1417.1 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid274.7 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid274.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate388.4 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA332.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water185.9 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Crosatoside ACOC1=C(OC2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C=CC(=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O15716.2Standard polar33892256
Crosatoside ACOC1=C(OC2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C=CC(=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O15165.0Standard non polar33892256
Crosatoside ACOC1=C(OC2OC(CO)C(O)C(O)C2OC2OC(C)C(O)C(O)C2O)C=CC(=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O15687.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Crosatoside A,1TMS,isomer #1COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O5495.9Semi standard non polar33892256
Crosatoside A,1TMS,isomer #2COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O)C(O)C1O5504.9Semi standard non polar33892256
Crosatoside A,1TMS,isomer #3COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O)C1O5520.2Semi standard non polar33892256
Crosatoside A,1TMS,isomer #4COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O5515.2Semi standard non polar33892256
Crosatoside A,1TMS,isomer #5COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O5491.9Semi standard non polar33892256
Crosatoside A,1TMS,isomer #6COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C5505.7Semi standard non polar33892256
Crosatoside A,1TMS,isomer #7COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O5464.2Semi standard non polar33892256
Crosatoside A,1TMS,isomer #8COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O5513.0Semi standard non polar33892256
Crosatoside A,1TMS,isomer #9COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O5541.5Semi standard non polar33892256
Crosatoside A,2TMS,isomer #1COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O5391.0Semi standard non polar33892256
Crosatoside A,2TMS,isomer #10COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O)C(O)C1O5350.3Semi standard non polar33892256
Crosatoside A,2TMS,isomer #11COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O)C(O)C1O5354.3Semi standard non polar33892256
Crosatoside A,2TMS,isomer #12COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O)C1O5395.2Semi standard non polar33892256
Crosatoside A,2TMS,isomer #13COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O5368.6Semi standard non polar33892256
Crosatoside A,2TMS,isomer #14COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O5338.8Semi standard non polar33892256
Crosatoside A,2TMS,isomer #15COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C5358.9Semi standard non polar33892256
Crosatoside A,2TMS,isomer #16COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O)C1O5381.9Semi standard non polar33892256
Crosatoside A,2TMS,isomer #17COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O)C1O5353.0Semi standard non polar33892256
Crosatoside A,2TMS,isomer #18COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O)C1O5360.8Semi standard non polar33892256
Crosatoside A,2TMS,isomer #19COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O5375.7Semi standard non polar33892256
Crosatoside A,2TMS,isomer #2COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O5364.7Semi standard non polar33892256
Crosatoside A,2TMS,isomer #20COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O5344.7Semi standard non polar33892256
Crosatoside A,2TMS,isomer #21COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C5374.4Semi standard non polar33892256
Crosatoside A,2TMS,isomer #22COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O5382.0Semi standard non polar33892256
Crosatoside A,2TMS,isomer #23COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O5355.9Semi standard non polar33892256
Crosatoside A,2TMS,isomer #24COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O5361.8Semi standard non polar33892256
Crosatoside A,2TMS,isomer #25COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O5376.3Semi standard non polar33892256
Crosatoside A,2TMS,isomer #26COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C5361.9Semi standard non polar33892256
Crosatoside A,2TMS,isomer #27COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O5348.6Semi standard non polar33892256
Crosatoside A,2TMS,isomer #28COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O5312.9Semi standard non polar33892256
Crosatoside A,2TMS,isomer #29COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O5317.6Semi standard non polar33892256
Crosatoside A,2TMS,isomer #3COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O5355.9Semi standard non polar33892256
Crosatoside A,2TMS,isomer #30COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C5369.3Semi standard non polar33892256
Crosatoside A,2TMS,isomer #31COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C5377.5Semi standard non polar33892256
Crosatoside A,2TMS,isomer #32COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C5349.6Semi standard non polar33892256
Crosatoside A,2TMS,isomer #33COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C5349.7Semi standard non polar33892256
Crosatoside A,2TMS,isomer #34COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O5369.6Semi standard non polar33892256
Crosatoside A,2TMS,isomer #35COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O5344.5Semi standard non polar33892256
Crosatoside A,2TMS,isomer #36COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O5360.8Semi standard non polar33892256
Crosatoside A,2TMS,isomer #4COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O)C(O)C1O5375.8Semi standard non polar33892256
Crosatoside A,2TMS,isomer #5COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O)C1O5376.7Semi standard non polar33892256
Crosatoside A,2TMS,isomer #6COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O5368.1Semi standard non polar33892256
Crosatoside A,2TMS,isomer #7COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O5337.9Semi standard non polar33892256
Crosatoside A,2TMS,isomer #8COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C5360.9Semi standard non polar33892256
Crosatoside A,2TMS,isomer #9COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O)C(O)C1O5377.5Semi standard non polar33892256
Crosatoside A,3TMS,isomer #1COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O5246.9Semi standard non polar33892256
Crosatoside A,3TMS,isomer #10COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O)C1O5220.8Semi standard non polar33892256
Crosatoside A,3TMS,isomer #11COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O5245.7Semi standard non polar33892256
Crosatoside A,3TMS,isomer #12COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O5180.1Semi standard non polar33892256
Crosatoside A,3TMS,isomer #13COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C5224.8Semi standard non polar33892256
Crosatoside A,3TMS,isomer #14COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O)C(O)C1O5248.0Semi standard non polar33892256
Crosatoside A,3TMS,isomer #15COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O)C1O5210.1Semi standard non polar33892256
Crosatoside A,3TMS,isomer #16COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O5225.0Semi standard non polar33892256
Crosatoside A,3TMS,isomer #17COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O5166.2Semi standard non polar33892256
Crosatoside A,3TMS,isomer #18COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C5202.9Semi standard non polar33892256
Crosatoside A,3TMS,isomer #19COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O)C1O5305.4Semi standard non polar33892256
Crosatoside A,3TMS,isomer #2COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O5225.2Semi standard non polar33892256
Crosatoside A,3TMS,isomer #20COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O5289.4Semi standard non polar33892256
Crosatoside A,3TMS,isomer #21COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O5242.4Semi standard non polar33892256
Crosatoside A,3TMS,isomer #22COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C5269.7Semi standard non polar33892256
Crosatoside A,3TMS,isomer #23COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O5266.3Semi standard non polar33892256
Crosatoside A,3TMS,isomer #24COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O5215.4Semi standard non polar33892256
Crosatoside A,3TMS,isomer #25COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C5252.1Semi standard non polar33892256
Crosatoside A,3TMS,isomer #26COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O5258.0Semi standard non polar33892256
Crosatoside A,3TMS,isomer #27COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C5253.9Semi standard non polar33892256
Crosatoside A,3TMS,isomer #28COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C5257.1Semi standard non polar33892256
Crosatoside A,3TMS,isomer #29COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O)C(O)C1O5228.7Semi standard non polar33892256
Crosatoside A,3TMS,isomer #3COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O)C(O)C1O5283.7Semi standard non polar33892256
Crosatoside A,3TMS,isomer #30COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O)C(O)C1O5216.9Semi standard non polar33892256
Crosatoside A,3TMS,isomer #31COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O)C1O5304.0Semi standard non polar33892256
Crosatoside A,3TMS,isomer #32COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O5282.2Semi standard non polar33892256
Crosatoside A,3TMS,isomer #33COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O5236.2Semi standard non polar33892256
Crosatoside A,3TMS,isomer #34COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C5269.9Semi standard non polar33892256
Crosatoside A,3TMS,isomer #35COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O)C(O)C1O5170.3Semi standard non polar33892256
Crosatoside A,3TMS,isomer #36COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O)C1O5255.0Semi standard non polar33892256
Crosatoside A,3TMS,isomer #37COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O5233.1Semi standard non polar33892256
Crosatoside A,3TMS,isomer #38COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O5172.0Semi standard non polar33892256
Crosatoside A,3TMS,isomer #39COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C5212.1Semi standard non polar33892256
Crosatoside A,3TMS,isomer #4COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O)C1O5261.8Semi standard non polar33892256
Crosatoside A,3TMS,isomer #40COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O)C1O5224.3Semi standard non polar33892256
Crosatoside A,3TMS,isomer #41COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O5214.1Semi standard non polar33892256
Crosatoside A,3TMS,isomer #42COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O5154.2Semi standard non polar33892256
Crosatoside A,3TMS,isomer #43COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C5190.8Semi standard non polar33892256
Crosatoside A,3TMS,isomer #44COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O5302.2Semi standard non polar33892256
Crosatoside A,3TMS,isomer #45COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O5256.7Semi standard non polar33892256
Crosatoside A,3TMS,isomer #46COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C5288.3Semi standard non polar33892256
Crosatoside A,3TMS,isomer #47COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O5252.0Semi standard non polar33892256
Crosatoside A,3TMS,isomer #48COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C5252.9Semi standard non polar33892256
Crosatoside A,3TMS,isomer #49COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C5256.7Semi standard non polar33892256
Crosatoside A,3TMS,isomer #5COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O5289.0Semi standard non polar33892256
Crosatoside A,3TMS,isomer #50COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O)C1O5223.3Semi standard non polar33892256
Crosatoside A,3TMS,isomer #51COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O)C1O5207.9Semi standard non polar33892256
Crosatoside A,3TMS,isomer #52COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O5279.6Semi standard non polar33892256
Crosatoside A,3TMS,isomer #53COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O5233.3Semi standard non polar33892256
Crosatoside A,3TMS,isomer #54COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C5272.9Semi standard non polar33892256
Crosatoside A,3TMS,isomer #55COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O)C1O5162.6Semi standard non polar33892256
Crosatoside A,3TMS,isomer #56COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O5231.3Semi standard non polar33892256
Crosatoside A,3TMS,isomer #57COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O5169.5Semi standard non polar33892256
Crosatoside A,3TMS,isomer #58COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C5214.6Semi standard non polar33892256
Crosatoside A,3TMS,isomer #59COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O5208.4Semi standard non polar33892256
Crosatoside A,3TMS,isomer #6COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O5238.4Semi standard non polar33892256
Crosatoside A,3TMS,isomer #60COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O5147.8Semi standard non polar33892256
Crosatoside A,3TMS,isomer #61COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C5188.4Semi standard non polar33892256
Crosatoside A,3TMS,isomer #62COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O5256.7Semi standard non polar33892256
Crosatoside A,3TMS,isomer #63COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C5258.7Semi standard non polar33892256
Crosatoside A,3TMS,isomer #64COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C5262.5Semi standard non polar33892256
Crosatoside A,3TMS,isomer #65COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O5247.4Semi standard non polar33892256
Crosatoside A,3TMS,isomer #66COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O5231.7Semi standard non polar33892256
Crosatoside A,3TMS,isomer #67COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O5270.4Semi standard non polar33892256
Crosatoside A,3TMS,isomer #68COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C5270.6Semi standard non polar33892256
Crosatoside A,3TMS,isomer #69COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O5192.2Semi standard non polar33892256
Crosatoside A,3TMS,isomer #7COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C5279.3Semi standard non polar33892256
Crosatoside A,3TMS,isomer #70COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O5216.7Semi standard non polar33892256
Crosatoside A,3TMS,isomer #71COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C5218.2Semi standard non polar33892256
Crosatoside A,3TMS,isomer #72COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O5183.8Semi standard non polar33892256
Crosatoside A,3TMS,isomer #73COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C5192.2Semi standard non polar33892256
Crosatoside A,3TMS,isomer #74COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C5282.8Semi standard non polar33892256
Crosatoside A,3TMS,isomer #75COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O5177.4Semi standard non polar33892256
Crosatoside A,3TMS,isomer #76COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O5167.0Semi standard non polar33892256
Crosatoside A,3TMS,isomer #77COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C5278.0Semi standard non polar33892256
Crosatoside A,3TMS,isomer #78COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O5117.3Semi standard non polar33892256
Crosatoside A,3TMS,isomer #79COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C5218.1Semi standard non polar33892256
Crosatoside A,3TMS,isomer #8COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O5188.5Semi standard non polar33892256
Crosatoside A,3TMS,isomer #80COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C5184.5Semi standard non polar33892256
Crosatoside A,3TMS,isomer #81COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C5228.1Semi standard non polar33892256
Crosatoside A,3TMS,isomer #82COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C5217.6Semi standard non polar33892256
Crosatoside A,3TMS,isomer #83COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C5169.3Semi standard non polar33892256
Crosatoside A,3TMS,isomer #84COC1=CC(C2=C(O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O5177.8Semi standard non polar33892256
Crosatoside A,3TMS,isomer #9COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1OC1OC(C)C(O)C(O)C1O5245.3Semi standard non polar33892256
Crosatoside A,1TBDMS,isomer #1COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O5700.0Semi standard non polar33892256
Crosatoside A,1TBDMS,isomer #2COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OC(C)C(O)C(O)C1O5736.8Semi standard non polar33892256
Crosatoside A,1TBDMS,isomer #3COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(C)C(O)C(O)C1O5739.3Semi standard non polar33892256
Crosatoside A,1TBDMS,isomer #4COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O5743.9Semi standard non polar33892256
Crosatoside A,1TBDMS,isomer #5COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O5715.8Semi standard non polar33892256
Crosatoside A,1TBDMS,isomer #6COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C5720.3Semi standard non polar33892256
Crosatoside A,1TBDMS,isomer #7COC1=CC(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O5687.6Semi standard non polar33892256
Crosatoside A,1TBDMS,isomer #8COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O5691.5Semi standard non polar33892256
Crosatoside A,1TBDMS,isomer #9COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O5725.4Semi standard non polar33892256
Crosatoside A,2TBDMS,isomer #1COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O5780.9Semi standard non polar33892256
Crosatoside A,2TBDMS,isomer #10COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OC(C)C(O)C(O)C1O5750.8Semi standard non polar33892256
Crosatoside A,2TBDMS,isomer #11COC1=CC(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OC(C)C(O)C(O)C1O5730.5Semi standard non polar33892256
Crosatoside A,2TBDMS,isomer #12COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(C)C(O)C(O)C1O5775.2Semi standard non polar33892256
Crosatoside A,2TBDMS,isomer #13COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O5771.4Semi standard non polar33892256
Crosatoside A,2TBDMS,isomer #14COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O5723.9Semi standard non polar33892256
Crosatoside A,2TBDMS,isomer #15COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C5722.5Semi standard non polar33892256
Crosatoside A,2TBDMS,isomer #16COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(C)C(O)C(O)C1O5789.5Semi standard non polar33892256
Crosatoside A,2TBDMS,isomer #17COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(C)C(O)C(O)C1O5752.6Semi standard non polar33892256
Crosatoside A,2TBDMS,isomer #18COC1=CC(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(C)C(O)C(O)C1O5733.1Semi standard non polar33892256
Crosatoside A,2TBDMS,isomer #19COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O5771.1Semi standard non polar33892256
Crosatoside A,2TBDMS,isomer #2COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O5753.0Semi standard non polar33892256
Crosatoside A,2TBDMS,isomer #20COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O5722.4Semi standard non polar33892256
Crosatoside A,2TBDMS,isomer #21COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C5726.7Semi standard non polar33892256
Crosatoside A,2TBDMS,isomer #22COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O5790.4Semi standard non polar33892256
Crosatoside A,2TBDMS,isomer #23COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O5756.9Semi standard non polar33892256
Crosatoside A,2TBDMS,isomer #24COC1=CC(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O5743.1Semi standard non polar33892256
Crosatoside A,2TBDMS,isomer #25COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O5739.2Semi standard non polar33892256
Crosatoside A,2TBDMS,isomer #26COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C5733.0Semi standard non polar33892256
Crosatoside A,2TBDMS,isomer #27COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O5741.9Semi standard non polar33892256
Crosatoside A,2TBDMS,isomer #28COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O5704.0Semi standard non polar33892256
Crosatoside A,2TBDMS,isomer #29COC1=CC(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O5685.4Semi standard non polar33892256
Crosatoside A,2TBDMS,isomer #3COC1=CC(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O5736.0Semi standard non polar33892256
Crosatoside A,2TBDMS,isomer #30COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C5720.9Semi standard non polar33892256
Crosatoside A,2TBDMS,isomer #31COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C5747.0Semi standard non polar33892256
Crosatoside A,2TBDMS,isomer #32COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C5713.4Semi standard non polar33892256
Crosatoside A,2TBDMS,isomer #33COC1=CC(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C5701.0Semi standard non polar33892256
Crosatoside A,2TBDMS,isomer #34COC1=CC(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O5748.5Semi standard non polar33892256
Crosatoside A,2TBDMS,isomer #35COC1=CC(C2=C(O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O5719.7Semi standard non polar33892256
Crosatoside A,2TBDMS,isomer #36COC1=CC(C2=C(O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O5765.6Semi standard non polar33892256
Crosatoside A,2TBDMS,isomer #4COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OC(C)C(O)C(O)C1O5770.3Semi standard non polar33892256
Crosatoside A,2TBDMS,isomer #5COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1OC1OC(C)C(O)C(O)C1O5773.8Semi standard non polar33892256
Crosatoside A,2TBDMS,isomer #6COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1OC1OC(C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O5768.9Semi standard non polar33892256
Crosatoside A,2TBDMS,isomer #7COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1OC1OC(C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O5717.8Semi standard non polar33892256
Crosatoside A,2TBDMS,isomer #8COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1OC1OC(C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C5723.9Semi standard non polar33892256
Crosatoside A,2TBDMS,isomer #9COC1=CC(C2=C(O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1OC1OC(C)C(O)C(O)C1O5785.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Crosatoside A GC-MS (Non-derivatized) - 70eV, Positivesplash10-0ab9-9311164000-ef56bbe7b698e9d8a42b2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Crosatoside A GC-MS (1 TMS) - 70eV, Positivesplash10-005i-9601017000-5b58967dc6e1e9a33bc22017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Crosatoside A GC-MS (TMS_1_2) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Crosatoside A GC-MS (TMS_1_3) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Crosatoside A GC-MS (TMS_1_4) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Crosatoside A GC-MS (TMS_1_5) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Crosatoside A GC-MS (TMS_1_6) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Crosatoside A GC-MS (TMS_1_7) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Crosatoside A GC-MS (TMS_1_8) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Crosatoside A GC-MS (TMS_1_9) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Crosatoside A GC-MS (TMS_2_1) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Crosatoside A GC-MS (TMS_2_2) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Crosatoside A GC-MS (TMS_2_3) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Crosatoside A GC-MS (TMS_2_4) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Crosatoside A GC-MS (TMS_2_5) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Crosatoside A GC-MS (TMS_2_6) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Crosatoside A GC-MS (TMS_2_7) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Crosatoside A GC-MS (TMS_2_8) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Crosatoside A GC-MS (TMS_2_9) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Crosatoside A GC-MS (TMS_2_10) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Crosatoside A GC-MS (TMS_2_11) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Crosatoside A GC-MS (TMS_2_12) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Crosatoside A GC-MS (TMS_2_13) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Crosatoside A GC-MS (TMS_2_14) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Crosatoside A GC-MS (TMS_2_15) - 70eV, PositiveNot Available2021-10-16Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Crosatoside A 10V, Positive-QTOFsplash10-016r-0219805000-cbf326b45cbd1f5f80732016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Crosatoside A 20V, Positive-QTOFsplash10-014i-0129300000-27f45d711614128c185d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Crosatoside A 40V, Positive-QTOFsplash10-0gba-1649100000-9bd0523822e4e80161e62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Crosatoside A 10V, Negative-QTOFsplash10-06di-4519628000-9e92c1eb8d2b314f83312016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Crosatoside A 20V, Negative-QTOFsplash10-02ta-3749602000-04290a397b43aa1d41632016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Crosatoside A 40V, Negative-QTOFsplash10-014j-9677000000-e88af5455f3ed0d51c3d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Crosatoside A 10V, Negative-QTOFsplash10-00di-0000009000-3ab0b61bdb1ce0a244822021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Crosatoside A 20V, Negative-QTOFsplash10-00di-0610009000-bd28f867a2a13b40b44c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Crosatoside A 40V, Negative-QTOFsplash10-0uei-2930511000-f0da2d9bd65ef23354792021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Crosatoside A 10V, Positive-QTOFsplash10-004i-0000009000-2d7dfb6c8050c5654c902021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Crosatoside A 20V, Positive-QTOFsplash10-004i-0000009000-2da24f66263798fd39772021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Crosatoside A 40V, Positive-QTOFsplash10-0v00-2910002000-066f6f67ee5993010b902021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB018636
KNApSAcK IDC00005564
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound74978268
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1874441
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .