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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 03:20:15 UTC

Update Date

2021-09-24 03:20:15 UTC

HMDB ID

HMDB0303622

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Isorhamnetin 3-sophoroside

Description

Isorhamnetin 3-sophoroside is a member of the class of compounds known as flavonoid-3-o-glycosides. Flavonoid-3-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Isorhamnetin 3-sophoroside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Isorhamnetin 3-sophoroside can be found in sea-buckthornberry, which makes isorhamnetin 3-sophoroside a potential biomarker for the consumption of this food product.

Structure

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


  Mrv0541 02241208092D          

 45 49  0  0  0  0            999 V2000
    1.4286    2.6800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7140    2.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006    2.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006    3.5046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    1.0307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5712   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1419   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -3.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7140   -3.5046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7140   -2.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006   -2.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140   -1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -1.4430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1419   -1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5712   -1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2845   -1.4430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7140   -1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -2.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1420   -2.6800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566    1.0307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1420    2.2676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8566    2.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8566    3.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5712    3.9169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2845    2.6800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5712    2.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5712    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2845    1.0307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8566    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8566    1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1420    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    1.0307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7140    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006    1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140    1.4430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140    2.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    2.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    3.5046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 40  1  0  0  0  0
  3  4  1  0  0  0  0
  3 43  1  0  0  0  0
  5  6  1  0  0  0  0
  5 41  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  2  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  2  0  0  0  0
 10 11  2  0  0  0  0
 10 27  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
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 14 25  2  0  0  0  0
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 16 23  1  0  0  0  0
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 25 26  1  0  0  0  0
 28 29  1  0  0  0  0
 28 38  1  0  0  0  0
 29 30  1  0  0  0  0
 29 33  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 37  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END

HMDB0303622
     RDKit          3D
Isorhamnetin 3-sophoroside
 77 81  0  0  0  0  0  0  0  0999 V2000
   -0.2507    2.4554    4.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4563    1.9603    4.7590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3545    1.1686    4.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1321    0.8050    2.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9908    0.0256    2.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8384   -0.4209    0.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8991   -0.9618    0.0262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8840   -1.3878   -1.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0373   -1.9351   -1.7616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0757   -2.3989   -3.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2129   -2.9412   -3.6103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9159   -2.3113   -3.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7414   -1.7786   -3.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5746   -1.6975   -4.0463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7568   -1.3265   -1.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6235   -0.7862   -1.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5411   -0.6815   -2.0434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7097   -0.3506   -0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5314    0.1678    0.4343 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4878   -0.6903    0.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4460   -0.8980    2.3015 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3055   -1.8744    2.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4410   -3.0490    3.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2049   -4.0958    3.6642 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1438   -2.4419    1.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1704   -3.2491    2.1459 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8543   -1.2929    0.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8982   -0.8084    1.7311 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8581   -0.2220    0.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0478    0.2039   -0.7087 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3696    1.5580   -0.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4217    2.2055   -1.5055 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9071    3.1177   -2.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7177    3.6810   -3.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1003    2.5988   -3.8083 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8230    2.5059   -3.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4334    3.5923   -4.1067 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8835    1.7195   -2.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1854    2.0999   -3.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7602    1.8220   -1.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7112    1.0760   -0.6405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1292   -0.3912    2.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3593   -0.0392    4.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4752    0.7484    4.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6862    1.1151    6.0647 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3469    1.5699    3.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2484    1.1846    2.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9373   -1.9934   -1.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4514   -3.9199   -3.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9126   -2.6694   -4.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2916   -1.6772    0.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9509   -1.5210    3.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1991   -3.3195    2.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7834   -4.9506    3.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5888   -3.0936    0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3098   -1.6472   -0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6317   -1.4516    1.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4443    3.9689   -1.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1471    4.3477   -3.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0102    4.2219   -2.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2889    2.5474   -4.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2306    1.9179   -4.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3986    3.6310   -3.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7334    0.6377   -3.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7363    1.2744   -3.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9676    2.9023   -1.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6166    1.3656   -0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2445   -0.3707    4.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9964    1.6972    6.5149 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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 13 14  1  0
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 38 40  1  0
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  5 42  2  0
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 44  3  1  0
 18  6  2  0
 29 20  1  0
 40 31  1  0
 15  8  1  0
  1 46  1  0
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  4 49  1  0
  9 50  1  0
 11 51  1  0
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 37 70  1  0
 38 71  1  0
 39 72  1  0
 40 73  1  0
 41 74  1  0
 42 75  1  0
 43 76  1  0
 45 77  1  0
M  END


  Mrv0541 02241208092D          

 45 49  0  0  0  0            999 V2000
    1.4286    2.6800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7140    2.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006    2.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006    3.5046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    1.0307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5712   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1419   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -3.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7140   -3.5046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8566   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5712   -1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2845   -1.4430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7140   -1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -2.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1420   -2.6800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566    1.0307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1420    2.2676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8566    2.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8566    3.5046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5712    3.9169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2845    2.6800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5712    2.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5712    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2845    1.0307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8566    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8566    1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1420    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    1.0307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7140    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006    1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140    1.4430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7140    2.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    2.6800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286    3.5046    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 40  1  0  0  0  0
  3  4  1  0  0  0  0
  3 43  1  0  0  0  0
  5  6  1  0  0  0  0
  5 41  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  2  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  2  0  0  0  0
 10 11  2  0  0  0  0
 10 27  1  0  0  0  0
 11 19  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 28 29  1  0  0  0  0
 28 38  1  0  0  0  0
 29 30  1  0  0  0  0
 29 33  1  0  0  0  0
 30 31  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 37  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303622

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C28H32O17/c1-40-13-4-9(2-3-11(13)32)24-25(20(36)17-12(33)5-10(31)6-14(17)41-24)44-28-26(22(38)19(35)16(8-30)43-28)45-27-23(39)21(37)18(34)15(7-29)42-27/h2-6,15-16,18-19,21-23,26-35,37-39H,7-8H2,1H3

> <INCHI_KEY>
JWCIGPTUZBZFDW-UHFFFAOYSA-N

> <FORMULA>
C28H32O17

> <MOLECULAR_WEIGHT>
640.5435

> <EXACT_MASS>
640.163949598

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
60.66924736598884

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.45

> <JCHEM_LOGP>
-1.7697768856666665

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.762871677618325

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.436131500072399

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377595763173

> <JCHEM_POLAR_SURFACE_AREA>
274.74999999999994

> <JCHEM_REFRACTIVITY>
146.1711

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.18e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303622
     RDKit          3D
Isorhamnetin 3-sophoroside
 77 81  0  0  0  0  0  0  0  0999 V2000
   -0.2507    2.4554    4.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4563    1.9603    4.7590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3545    1.1686    4.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1321    0.8050    2.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9908    0.0256    2.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8384   -0.4209    0.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8991   -0.9618    0.0262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8840   -1.3878   -1.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0373   -1.9351   -1.7616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0757   -2.3989   -3.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2129   -2.9412   -3.6103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9159   -2.3113   -3.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7414   -1.7786   -3.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5746   -1.6975   -4.0463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7568   -1.3265   -1.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6235   -0.7862   -1.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5411   -0.6815   -2.0434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7097   -0.3506   -0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5314    0.1678    0.4343 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4878   -0.6903    0.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4460   -0.8980    2.3015 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3055   -1.8744    2.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4410   -3.0490    3.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2049   -4.0958    3.6642 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1438   -2.4419    1.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1704   -3.2491    2.1459 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8543   -1.2929    0.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8982   -0.8084    1.7311 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8581   -0.2220    0.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0478    0.2039   -0.7087 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3696    1.5580   -0.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4217    2.2055   -1.5055 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9071    3.1177   -2.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7177    3.6810   -3.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1003    2.5988   -3.8083 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8230    2.5059   -3.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4334    3.5923   -4.1067 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8835    1.7195   -2.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1854    2.0999   -3.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7602    1.8220   -1.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7112    1.0760   -0.6405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1292   -0.3912    2.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3593   -0.0392    4.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4752    0.7484    4.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6862    1.1151    6.0647 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3469    1.5699    3.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3496    2.9732    4.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4539    3.0652    3.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2484    1.1846    2.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9373   -1.9934   -1.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4514   -3.9199   -3.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9126   -2.6694   -4.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6339   -2.0485   -4.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2916   -1.6772    0.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9509   -1.5210    3.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2473   -2.6169    3.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1991   -3.3195    2.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7834   -4.9506    3.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5888   -3.0936    0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9349   -4.2067    2.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3098   -1.6472   -0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6317   -1.4516    1.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0375    0.6618    1.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3630    1.9383    0.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4443    3.9689   -1.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1471    4.3477   -3.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0102    4.2219   -2.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2889    2.5474   -4.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2306    1.9179   -4.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3986    3.6310   -3.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7334    0.6377   -3.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7363    1.2744   -3.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9676    2.9023   -1.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6166    1.3656   -0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8313   -1.0156    2.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2445   -0.3707    4.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9964    1.6972    6.5149 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
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 33 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
  5 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 44  3  1  0
 18  6  2  0
 29 20  1  0
 40 31  1  0
 15  8  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  4 49  1  0
  9 50  1  0
 11 51  1  0
 12 52  1  0
 14 53  1  0
 20 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 25 59  1  0
 26 60  1  0
 27 61  1  0
 28 62  1  0
 29 63  1  0
 31 64  1  0
 33 65  1  0
 34 66  1  0
 34 67  1  0
 35 68  1  0
 36 69  1  0
 37 70  1  0
 38 71  1  0
 39 72  1  0
 40 73  1  0
 41 74  1  0
 42 75  1  0
 43 76  1  0
 45 77  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       2.667   5.003   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.333   4.233   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.001   5.003   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -0.001   6.542   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -0.001   0.385   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.333  -0.385   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   0.385   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.667   1.924   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -6.666  -0.385   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.332   0.385   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.998  -0.385   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667  -7.312   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.333  -6.542   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.333  -5.003   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.001  -4.233   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.001  -2.694   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.333  -1.924   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.667  -2.694   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.998  -1.924   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.332  -2.694   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.666  -1.924   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -7.998  -2.694   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.333  -1.924   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667  -2.694   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667  -4.233   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       3.998  -5.003   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -5.332   1.924   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       3.998   4.233   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.332   5.003   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.332   6.542   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.666   7.312   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       7.998   5.003   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.666   4.233   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.666   2.694   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       7.998   1.924   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       5.332   0.385   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       5.332   1.924   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.998   2.694   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       2.667   1.924   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       1.333   2.694   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.001   1.924   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -1.333   2.694   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -1.333   4.233   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -2.667   5.003   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -2.667   6.542   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   40                                                  
CONECT    3    2    4   43                                                  
CONECT    4    3                                                            
CONECT    5    6   41                                                       
CONECT    6    5    7   17                                                  
CONECT    7    6    8   11                                                  
CONECT    8    7                                                            
CONECT    9   10   21                                                       
CONECT   10    9   11   27                                                  
CONECT   11    7   10   19                                                  
CONECT   12   13                                                            
CONECT   13   12   14                                                       
CONECT   14   13   15   25                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   23                                                  
CONECT   17    6   16   18                                                  
CONECT   18   17   19                                                       
CONECT   19   11   18   20                                                  
CONECT   20   19   21                                                       
CONECT   21    9   20   22                                                  
CONECT   22   21                                                            
CONECT   23   16   24                                                       
CONECT   24   23   25                                                       
CONECT   25   14   24   26                                                  
CONECT   26   25                                                            
CONECT   27   10                                                            
CONECT   28   29   38                                                       
CONECT   29   28   30   33                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   33                                                            
CONECT   33   29   32   34                                                  
CONECT   34   33   35   37                                                  
CONECT   35   34                                                            
CONECT   36   37                                                            
CONECT   37   34   36   38                                                  
CONECT   38   28   37   39                                                  
CONECT   39   38   40                                                       
CONECT   40    2   39   41                                                  
CONECT   41    5   40   42                                                  
CONECT   42   41   43                                                       
CONECT   43    3   42   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

COMPND    HMDB0303622
HETATM    1  C1  UNL     1      -0.251   2.455   4.162  1.00  0.00           C  
HETATM    2  O1  UNL     1      -1.456   1.960   4.759  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.354   1.169   4.070  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.132   0.805   2.734  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.991   0.026   2.020  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.838  -0.421   0.652  1.00  0.00           C  
HETATM    7  O2  UNL     1      -3.899  -0.962   0.026  1.00  0.00           O  
HETATM    8  C6  UNL     1      -3.884  -1.388  -1.194  1.00  0.00           C  
HETATM    9  C7  UNL     1      -5.037  -1.935  -1.762  1.00  0.00           C  
HETATM   10  C8  UNL     1      -5.076  -2.399  -3.044  1.00  0.00           C  
HETATM   11  O3  UNL     1      -6.213  -2.941  -3.610  1.00  0.00           O  
HETATM   12  C9  UNL     1      -3.916  -2.311  -3.785  1.00  0.00           C  
HETATM   13  C10 UNL     1      -2.741  -1.779  -3.278  1.00  0.00           C  
HETATM   14  O4  UNL     1      -1.575  -1.698  -4.046  1.00  0.00           O  
HETATM   15  C11 UNL     1      -2.757  -1.326  -1.983  1.00  0.00           C  
HETATM   16  C12 UNL     1      -1.624  -0.786  -1.414  1.00  0.00           C  
HETATM   17  O5  UNL     1      -0.541  -0.682  -2.043  1.00  0.00           O  
HETATM   18  C13 UNL     1      -1.710  -0.351  -0.099  1.00  0.00           C  
HETATM   19  O6  UNL     1      -0.531   0.168   0.434  1.00  0.00           O  
HETATM   20  C14 UNL     1       0.488  -0.690   0.926  1.00  0.00           C  
HETATM   21  O7  UNL     1       0.446  -0.898   2.302  1.00  0.00           O  
HETATM   22  C15 UNL     1       1.305  -1.874   2.726  1.00  0.00           C  
HETATM   23  C16 UNL     1       0.441  -3.049   3.211  1.00  0.00           C  
HETATM   24  O8  UNL     1       1.205  -4.096   3.664  1.00  0.00           O  
HETATM   25  C17 UNL     1       2.144  -2.442   1.602  1.00  0.00           C  
HETATM   26  O9  UNL     1       3.170  -3.249   2.146  1.00  0.00           O  
HETATM   27  C18 UNL     1       2.854  -1.293   0.936  1.00  0.00           C  
HETATM   28  O10 UNL     1       3.898  -0.808   1.731  1.00  0.00           O  
HETATM   29  C19 UNL     1       1.858  -0.222   0.606  1.00  0.00           C  
HETATM   30  O11 UNL     1       2.048   0.204  -0.709  1.00  0.00           O  
HETATM   31  C20 UNL     1       2.370   1.558  -0.769  1.00  0.00           C  
HETATM   32  O12 UNL     1       1.422   2.206  -1.506  1.00  0.00           O  
HETATM   33  C21 UNL     1       1.907   3.118  -2.409  1.00  0.00           C  
HETATM   34  C22 UNL     1       0.718   3.681  -3.174  1.00  0.00           C  
HETATM   35  O13 UNL     1       0.100   2.599  -3.808  1.00  0.00           O  
HETATM   36  C23 UNL     1       2.823   2.506  -3.462  1.00  0.00           C  
HETATM   37  O14 UNL     1       3.433   3.592  -4.107  1.00  0.00           O  
HETATM   38  C24 UNL     1       3.884   1.720  -2.775  1.00  0.00           C  
HETATM   39  O15 UNL     1       5.185   2.100  -3.135  1.00  0.00           O  
HETATM   40  C25 UNL     1       3.760   1.822  -1.290  1.00  0.00           C  
HETATM   41  O16 UNL     1       4.711   1.076  -0.641  1.00  0.00           O  
HETATM   42  C26 UNL     1      -4.129  -0.391   2.728  1.00  0.00           C  
HETATM   43  C27 UNL     1      -4.359  -0.039   4.043  1.00  0.00           C  
HETATM   44  C28 UNL     1      -3.475   0.748   4.740  1.00  0.00           C  
HETATM   45  O17 UNL     1      -3.686   1.115   6.065  1.00  0.00           O  
HETATM   46  H1  UNL     1       0.347   1.570   3.801  1.00  0.00           H  
HETATM   47  H2  UNL     1       0.350   2.973   4.935  1.00  0.00           H  
HETATM   48  H3  UNL     1      -0.454   3.065   3.264  1.00  0.00           H  
HETATM   49  H4  UNL     1      -1.248   1.185   2.254  1.00  0.00           H  
HETATM   50  H5  UNL     1      -5.937  -1.993  -1.165  1.00  0.00           H  
HETATM   51  H6  UNL     1      -6.451  -3.920  -3.576  1.00  0.00           H  
HETATM   52  H7  UNL     1      -3.913  -2.669  -4.804  1.00  0.00           H  
HETATM   53  H8  UNL     1      -1.634  -2.048  -4.993  1.00  0.00           H  
HETATM   54  H9  UNL     1       0.292  -1.677   0.471  1.00  0.00           H  
HETATM   55  H10 UNL     1       1.951  -1.521   3.547  1.00  0.00           H  
HETATM   56  H11 UNL     1      -0.247  -2.617   3.962  1.00  0.00           H  
HETATM   57  H12 UNL     1      -0.199  -3.320   2.323  1.00  0.00           H  
HETATM   58  H13 UNL     1       0.783  -4.951   3.361  1.00  0.00           H  
HETATM   59  H14 UNL     1       1.589  -3.094   0.910  1.00  0.00           H  
HETATM   60  H15 UNL     1       2.935  -4.207   2.094  1.00  0.00           H  
HETATM   61  H16 UNL     1       3.310  -1.647  -0.034  1.00  0.00           H  
HETATM   62  H17 UNL     1       4.632  -1.452   1.653  1.00  0.00           H  
HETATM   63  H18 UNL     1       2.038   0.662   1.312  1.00  0.00           H  
HETATM   64  H19 UNL     1       2.363   1.938   0.278  1.00  0.00           H  
HETATM   65  H20 UNL     1       2.444   3.969  -1.936  1.00  0.00           H  
HETATM   66  H21 UNL     1       1.147   4.348  -3.959  1.00  0.00           H  
HETATM   67  H22 UNL     1       0.010   4.222  -2.501  1.00  0.00           H  
HETATM   68  H23 UNL     1       0.289   2.547  -4.768  1.00  0.00           H  
HETATM   69  H24 UNL     1       2.231   1.918  -4.198  1.00  0.00           H  
HETATM   70  H25 UNL     1       4.399   3.631  -3.985  1.00  0.00           H  
HETATM   71  H26 UNL     1       3.733   0.638  -3.066  1.00  0.00           H  
HETATM   72  H27 UNL     1       5.736   1.274  -3.046  1.00  0.00           H  
HETATM   73  H28 UNL     1       3.968   2.902  -1.025  1.00  0.00           H  
HETATM   74  H29 UNL     1       5.617   1.366  -0.886  1.00  0.00           H  
HETATM   75  H30 UNL     1      -4.831  -1.016   2.183  1.00  0.00           H  
HETATM   76  H31 UNL     1      -5.245  -0.371   4.571  1.00  0.00           H  
HETATM   77  H32 UNL     1      -2.996   1.697   6.515  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3
CONECT    3    4    4   44
CONECT    4    5   49
CONECT    5    6   42   42
CONECT    6    7   18   18
CONECT    7    8
CONECT    8    9    9   15
CONECT    9   10   50
CONECT   10   11   12   12
CONECT   11   51
CONECT   12   13   52
CONECT   13   14   15   15
CONECT   14   53
CONECT   15   16
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20
CONECT   20   21   29   54
CONECT   21   22
CONECT   22   23   25   55
CONECT   23   24   56   57
CONECT   24   58
CONECT   25   26   27   59
CONECT   26   60
CONECT   27   28   29   61
CONECT   28   62
CONECT   29   30   63
CONECT   30   31
CONECT   31   32   40   64
CONECT   32   33
CONECT   33   34   36   65
CONECT   34   35   66   67
CONECT   35   68
CONECT   36   37   38   69
CONECT   37   70
CONECT   38   39   40   71
CONECT   39   72
CONECT   40   41   73
CONECT   41   74
CONECT   42   43   75
CONECT   43   44   44   76
CONECT   44   45
CONECT   45   77
END

HMDB0303622
     RDKit          3D
Isorhamnetin 3-sophoroside
 77 81  0  0  0  0  0  0  0  0999 V2000
   -0.2507    2.4554    4.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4563    1.9603    4.7590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3545    1.1686    4.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1321    0.8050    2.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9908    0.0256    2.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8384   -0.4209    0.6520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8991   -0.9618    0.0262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8840   -1.3878   -1.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0373   -1.9351   -1.7616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0757   -2.3989   -3.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2129   -2.9412   -3.6103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9159   -2.3113   -3.7854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7414   -1.7786   -3.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5746   -1.6975   -4.0463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7568   -1.3265   -1.9830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6235   -0.7862   -1.4138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5411   -0.6815   -2.0434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7097   -0.3506   -0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5314    0.1678    0.4343 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4878   -0.6903    0.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4460   -0.8980    2.3015 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3055   -1.8744    2.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4410   -3.0490    3.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2049   -4.0958    3.6642 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1438   -2.4419    1.6015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1704   -3.2491    2.1459 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8543   -1.2929    0.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8982   -0.8084    1.7311 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8581   -0.2220    0.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0478    0.2039   -0.7087 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3696    1.5580   -0.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4217    2.2055   -1.5055 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9071    3.1177   -2.4088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7177    3.6810   -3.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1003    2.5988   -3.8083 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8230    2.5059   -3.4621 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4334    3.5923   -4.1067 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8835    1.7195   -2.7752 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1854    2.0999   -3.1347 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7602    1.8220   -1.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7112    1.0760   -0.6405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1292   -0.3912    2.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3593   -0.0392    4.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4752    0.7484    4.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6862    1.1151    6.0647 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3469    1.5699    3.8006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3496    2.9732    4.9350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4539    3.0652    3.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2484    1.1846    2.2537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9373   -1.9934   -1.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4514   -3.9199   -3.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9126   -2.6694   -4.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6339   -2.0485   -4.9932 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2916   -1.6772    0.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9509   -1.5210    3.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2473   -2.6169    3.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1991   -3.3195    2.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7834   -4.9506    3.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5888   -3.0936    0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9349   -4.2067    2.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3098   -1.6472   -0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6317   -1.4516    1.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0375    0.6618    1.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3630    1.9383    0.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4443    3.9689   -1.9362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1471    4.3477   -3.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0102    4.2219   -2.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2889    2.5474   -4.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2306    1.9179   -4.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3986    3.6310   -3.9848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7334    0.6377   -3.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7363    1.2744   -3.0461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9676    2.9023   -1.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6166    1.3656   -0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8313   -1.0156    2.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2445   -0.3707    4.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9964    1.6972    6.5149 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
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 22 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 33 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
  5 42  2  0
 42 43  1  0
 43 44  2  0
 44 45  1  0
 44  3  1  0
 18  6  2  0
 29 20  1  0
 40 31  1  0
 15  8  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  4 49  1  0
  9 50  1  0
 11 51  1  0
 12 52  1  0
 14 53  1  0
 20 54  1  0
 22 55  1  0
 23 56  1  0
 23 57  1  0
 24 58  1  0
 25 59  1  0
 26 60  1  0
 27 61  1  0
 28 62  1  0
 29 63  1  0
 31 64  1  0
 33 65  1  0
 34 66  1  0
 34 67  1  0
 35 68  1  0
 36 69  1  0
 37 70  1  0
 38 71  1  0
 39 72  1  0
 40 73  1  0
 41 74  1  0
 42 75  1  0
 43 76  1  0
 45 77  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₈H₃₂O₁₇

Average Molecular Weight

640.5435

Monoisotopic Molecular Weight

640.163949598

IUPAC Name

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

Traditional Name

3-{[4,5-dihydroxy-6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)chromen-4-one

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C28H32O17/c1-40-13-4-9(2-3-11(13)32)24-25(20(36)17-12(33)5-10(31)6-14(17)41-24)44-28-26(22(38)19(35)16(8-30)43-28)45-27-23(39)21(37)18(34)15(7-29)42-27/h2-6,15-16,18-19,21-23,26-35,37-39H,7-8H2,1H3

InChI Key

JWCIGPTUZBZFDW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-3-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-3-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
3p-methoxyflavonoid-skeleton
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Chromone
Disaccharide
Glycosyl compound
O-glycosyl compound
Benzopyran
Methoxyphenol
1-benzopyran
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Pyranone
Phenol
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyran
Oxane
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Vinylogous acid
Secondary alcohol
Oxacycle
Ether
Polyol
Acetal
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Organooxygen compound
Primary alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Sea-buckthornberry (FooDB: FOOD00087)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-0.45	ALOGPS
logP	-1.8	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	6.44	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	274.75 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	146.17 m³·mol⁻¹	ChemAxon
Polarizability	60.67 Å³	ChemAxon
Number of Rings	5	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
AllCCS	[M+H]+	236.85	32859911
AllCCS	[M+H-H2O]+	235.761	32859911
AllCCS	[M+Na]+	238.092	32859911
AllCCS	[M+NH4]+	237.82	32859911
AllCCS	[M-H]-	234.055	32859911
AllCCS	[M+Na-2H]-	236.466	32859911
AllCCS	[M+HCOO]-	239.247	32859911
DeepCCS	[M+H]+	235.086	30932474
DeepCCS	[M-H]-	232.691	30932474
DeepCCS	[M-2H]-	265.756	30932474
DeepCCS	[M+Na]+	240.999	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isorhamnetin 3-sophoroside,1TMS,isomer #4	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5736.3	Semi standard non polar	33892256
Isorhamnetin 3-sophoroside,1TMS,isomer #4	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5011.9	Standard non polar	33892256
Isorhamnetin 3-sophoroside,1TMS,isomer #4	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	9823.6	Standard polar	33892256
Isorhamnetin 3-sophoroside,2TMS,isomer #20	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5587.7	Semi standard non polar	33892256
Isorhamnetin 3-sophoroside,2TMS,isomer #20	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4892.8	Standard non polar	33892256
Isorhamnetin 3-sophoroside,2TMS,isomer #20	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	8486.9	Standard polar	33892256
Isorhamnetin 3-sophoroside,2TMS,isomer #25	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5571.6	Semi standard non polar	33892256
Isorhamnetin 3-sophoroside,2TMS,isomer #25	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4999.1	Standard non polar	33892256
Isorhamnetin 3-sophoroside,2TMS,isomer #25	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	8661.9	Standard polar	33892256
Isorhamnetin 3-sophoroside,2TMS,isomer #28	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5559.5	Semi standard non polar	33892256
Isorhamnetin 3-sophoroside,2TMS,isomer #28	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4923.3	Standard non polar	33892256
Isorhamnetin 3-sophoroside,2TMS,isomer #28	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	8569.3	Standard polar	33892256
Isorhamnetin 3-sophoroside,2TMS,isomer #29	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5533.6	Semi standard non polar	33892256
Isorhamnetin 3-sophoroside,2TMS,isomer #29	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4911.4	Standard non polar	33892256
Isorhamnetin 3-sophoroside,2TMS,isomer #29	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	8551.8	Standard polar	33892256
Isorhamnetin 3-sophoroside,2TMS,isomer #30	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5563.4	Semi standard non polar	33892256
Isorhamnetin 3-sophoroside,2TMS,isomer #30	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4933.4	Standard non polar	33892256
Isorhamnetin 3-sophoroside,2TMS,isomer #30	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	8600.9	Standard polar	33892256
Isorhamnetin 3-sophoroside,3TMS,isomer #22	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5449.3	Semi standard non polar	33892256
Isorhamnetin 3-sophoroside,3TMS,isomer #22	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4888.2	Standard non polar	33892256
Isorhamnetin 3-sophoroside,3TMS,isomer #22	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	7634.1	Standard polar	33892256
Isorhamnetin 3-sophoroside,3TMS,isomer #28	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5429.5	Semi standard non polar	33892256
Isorhamnetin 3-sophoroside,3TMS,isomer #28	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4909.5	Standard non polar	33892256
Isorhamnetin 3-sophoroside,3TMS,isomer #28	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	7686.3	Standard polar	33892256
Isorhamnetin 3-sophoroside,3TMS,isomer #29	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5389.6	Semi standard non polar	33892256
Isorhamnetin 3-sophoroside,3TMS,isomer #29	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4887.1	Standard non polar	33892256
Isorhamnetin 3-sophoroside,3TMS,isomer #29	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	7680.7	Standard polar	33892256
Isorhamnetin 3-sophoroside,3TMS,isomer #30	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	5419.5	Semi standard non polar	33892256
Isorhamnetin 3-sophoroside,3TMS,isomer #30	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	4919.6	Standard non polar	33892256
Isorhamnetin 3-sophoroside,3TMS,isomer #30	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C	7710.9	Standard polar	33892256
Isorhamnetin 3-sophoroside,3TMS,isomer #50	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5455.6	Semi standard non polar	33892256
Isorhamnetin 3-sophoroside,3TMS,isomer #50	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4888.4	Standard non polar	33892256
Isorhamnetin 3-sophoroside,3TMS,isomer #50	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	7741.6	Standard polar	33892256
Isorhamnetin 3-sophoroside,3TMS,isomer #56	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5388.6	Semi standard non polar	33892256
Isorhamnetin 3-sophoroside,3TMS,isomer #56	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4894.7	Standard non polar	33892256
Isorhamnetin 3-sophoroside,3TMS,isomer #56	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C3OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	7823.7	Standard polar	33892256
Isorhamnetin 3-sophoroside,3TMS,isomer #66	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5423.8	Semi standard non polar	33892256
Isorhamnetin 3-sophoroside,3TMS,isomer #66	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4885.5	Standard non polar	33892256
Isorhamnetin 3-sophoroside,3TMS,isomer #66	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	7754.5	Standard polar	33892256
Isorhamnetin 3-sophoroside,3TMS,isomer #71	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	5381.9	Semi standard non polar	33892256
Isorhamnetin 3-sophoroside,3TMS,isomer #71	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	4878.2	Standard non polar	33892256
Isorhamnetin 3-sophoroside,3TMS,isomer #71	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	7797.1	Standard polar	33892256
Isorhamnetin 3-sophoroside,3TMS,isomer #76	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5372.1	Semi standard non polar	33892256
Isorhamnetin 3-sophoroside,3TMS,isomer #76	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4888.9	Standard non polar	33892256
Isorhamnetin 3-sophoroside,3TMS,isomer #76	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(CO[Si](C)(C)C)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	7782.8	Standard polar	33892256
Isorhamnetin 3-sophoroside,3TMS,isomer #77	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5396.8	Semi standard non polar	33892256
Isorhamnetin 3-sophoroside,3TMS,isomer #77	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4821.6	Standard non polar	33892256
Isorhamnetin 3-sophoroside,3TMS,isomer #77	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	7669.4	Standard polar	33892256
Isorhamnetin 3-sophoroside,3TMS,isomer #78	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5365.3	Semi standard non polar	33892256
Isorhamnetin 3-sophoroside,3TMS,isomer #78	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4799.3	Standard non polar	33892256
Isorhamnetin 3-sophoroside,3TMS,isomer #78	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	7660.7	Standard polar	33892256
Isorhamnetin 3-sophoroside,3TMS,isomer #79	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5384.4	Semi standard non polar	33892256
Isorhamnetin 3-sophoroside,3TMS,isomer #79	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4831.1	Standard non polar	33892256
Isorhamnetin 3-sophoroside,3TMS,isomer #79	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	7697.4	Standard polar	33892256
Isorhamnetin 3-sophoroside,3TMS,isomer #88	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5412.1	Semi standard non polar	33892256
Isorhamnetin 3-sophoroside,3TMS,isomer #88	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4907.4	Standard non polar	33892256
Isorhamnetin 3-sophoroside,3TMS,isomer #88	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	7815.3	Standard polar	33892256
Isorhamnetin 3-sophoroside,3TMS,isomer #89	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5373.3	Semi standard non polar	33892256
Isorhamnetin 3-sophoroside,3TMS,isomer #89	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4886.1	Standard non polar	33892256
Isorhamnetin 3-sophoroside,3TMS,isomer #89	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	7806.1	Standard polar	33892256
Isorhamnetin 3-sophoroside,3TMS,isomer #90	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	5402.7	Semi standard non polar	33892256
Isorhamnetin 3-sophoroside,3TMS,isomer #90	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	4917.5	Standard non polar	33892256
Isorhamnetin 3-sophoroside,3TMS,isomer #90	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O[Si](C)(C)C)C=C3O2)=CC=C1O	7843.5	Standard polar	33892256
Isorhamnetin 3-sophoroside,3TMS,isomer #92	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	5366.2	Semi standard non polar	33892256
Isorhamnetin 3-sophoroside,3TMS,isomer #92	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	4900.7	Standard non polar	33892256
Isorhamnetin 3-sophoroside,3TMS,isomer #92	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	7860.4	Standard polar	33892256
Isorhamnetin 3-sophoroside,3TMS,isomer #93	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	5321.1	Semi standard non polar	33892256
Isorhamnetin 3-sophoroside,3TMS,isomer #93	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	4879.7	Standard non polar	33892256
Isorhamnetin 3-sophoroside,3TMS,isomer #93	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(CO)C(O)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	7851.0	Standard polar	33892256
Isorhamnetin 3-sophoroside,3TMS,isomer #94	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	5348.5	Semi standard non polar	33892256
Isorhamnetin 3-sophoroside,3TMS,isomer #94	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	4911.0	Standard non polar	33892256
Isorhamnetin 3-sophoroside,3TMS,isomer #94	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O[Si](C)(C)C)C=C(O)C=C3O2)=CC=C1O	7889.3	Standard polar	33892256
Isorhamnetin 3-sophoroside,3TMS,isomer #98	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5368.1	Semi standard non polar	33892256
Isorhamnetin 3-sophoroside,3TMS,isomer #98	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4812.1	Standard non polar	33892256
Isorhamnetin 3-sophoroside,3TMS,isomer #98	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	7687.7	Standard polar	33892256
Isorhamnetin 3-sophoroside,3TMS,isomer #99	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5363.9	Semi standard non polar	33892256
Isorhamnetin 3-sophoroside,3TMS,isomer #99	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	4844.1	Standard non polar	33892256
Isorhamnetin 3-sophoroside,3TMS,isomer #99	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C)C3OC3OC(CO)C(O[Si](C)(C)C)C(O)C3O[Si](C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	7747.4	Standard polar	33892256
Isorhamnetin 3-sophoroside,1TBDMS,isomer #4	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5952.1	Semi standard non polar	33892256
Isorhamnetin 3-sophoroside,1TBDMS,isomer #4	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5224.6	Standard non polar	33892256
Isorhamnetin 3-sophoroside,1TBDMS,isomer #4	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	9263.8	Standard polar	33892256
Isorhamnetin 3-sophoroside,2TBDMS,isomer #13	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5923.4	Semi standard non polar	33892256
Isorhamnetin 3-sophoroside,2TBDMS,isomer #13	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5363.0	Standard non polar	33892256
Isorhamnetin 3-sophoroside,2TBDMS,isomer #13	COC1=CC(C2=C(OC3OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C3OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	8188.6	Standard polar	33892256
Isorhamnetin 3-sophoroside,2TBDMS,isomer #20	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5930.0	Semi standard non polar	33892256
Isorhamnetin 3-sophoroside,2TBDMS,isomer #20	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5275.8	Standard non polar	33892256
Isorhamnetin 3-sophoroside,2TBDMS,isomer #20	COC1=CC(C2=C(OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C3OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	8045.1	Standard polar	33892256
Isorhamnetin 3-sophoroside,2TBDMS,isomer #25	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	5936.9	Semi standard non polar	33892256
Isorhamnetin 3-sophoroside,2TBDMS,isomer #25	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	5380.9	Standard non polar	33892256
Isorhamnetin 3-sophoroside,2TBDMS,isomer #25	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O[Si](C)(C)C(C)(C)C)C=C3O2)=CC=C1O	8150.8	Standard polar	33892256
Isorhamnetin 3-sophoroside,2TBDMS,isomer #26	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1O	5911.0	Semi standard non polar	33892256
Isorhamnetin 3-sophoroside,2TBDMS,isomer #26	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1O	5375.0	Standard non polar	33892256
Isorhamnetin 3-sophoroside,2TBDMS,isomer #26	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O[Si](C)(C)C(C)(C)C)C=C(O)C=C3O2)=CC=C1O	8190.3	Standard polar	33892256
Isorhamnetin 3-sophoroside,2TBDMS,isomer #28	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5909.0	Semi standard non polar	33892256
Isorhamnetin 3-sophoroside,2TBDMS,isomer #28	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5295.7	Standard non polar	33892256
Isorhamnetin 3-sophoroside,2TBDMS,isomer #28	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3OC3OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	8085.6	Standard polar	33892256
Isorhamnetin 3-sophoroside,2TBDMS,isomer #29	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5869.5	Semi standard non polar	33892256
Isorhamnetin 3-sophoroside,2TBDMS,isomer #29	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5276.2	Standard non polar	33892256
Isorhamnetin 3-sophoroside,2TBDMS,isomer #29	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	8072.3	Standard polar	33892256
Isorhamnetin 3-sophoroside,2TBDMS,isomer #30	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5877.2	Semi standard non polar	33892256
Isorhamnetin 3-sophoroside,2TBDMS,isomer #30	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5309.6	Standard non polar	33892256
Isorhamnetin 3-sophoroside,2TBDMS,isomer #30	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3OC3OC(CO)C(O)C(O)C3O[Si](C)(C)C(C)(C)C)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	8109.9	Standard polar	33892256
Isorhamnetin 3-sophoroside,2TBDMS,isomer #5	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	5941.7	Semi standard non polar	33892256
Isorhamnetin 3-sophoroside,2TBDMS,isomer #5	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	5377.3	Standard non polar	33892256
Isorhamnetin 3-sophoroside,2TBDMS,isomer #5	COC1=CC(C2=C(OC3OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C3OC3OC(CO)C(O)C(O)C3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O[Si](C)(C)C(C)(C)C	8043.0	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-sophoroside 10V, Positive-QTOF	splash10-02t9-0209806000-4000fbed52ae4307af43	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-sophoroside 20V, Positive-QTOF	splash10-014i-0129400000-f06aa98599d4dbd7beda	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-sophoroside 40V, Positive-QTOF	splash10-0i00-1729100000-d8e0c02d5013369616da	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-sophoroside 10V, Negative-QTOF	splash10-05p9-2517629000-4e28899c91aade9f91f8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-sophoroside 20V, Negative-QTOF	splash10-02vi-2948502000-bea1da608cb4e9daf88f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-sophoroside 40V, Negative-QTOF	splash10-014i-5966000000-74cad97d88f27029a24e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-sophoroside 10V, Positive-QTOF	splash10-014i-0009002000-b72ebb08e53d66b34d35	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-sophoroside 20V, Positive-QTOF	splash10-014o-0009009000-2ca84d66fb96b95ea486	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-sophoroside 40V, Positive-QTOF	splash10-014i-0009000000-235a2c69093cac80b556	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-sophoroside 10V, Negative-QTOF	splash10-000i-0000009000-f51605a29511937e6ea1	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-sophoroside 20V, Negative-QTOF	splash10-000i-0005009000-e234745c829722ae7200	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-sophoroside 40V, Negative-QTOF	splash10-03di-0019001000-7a93fc18fc1b40213765	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

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

FDB016880

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

74977616

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Isorhamnetin 3-sophoroside (HMDB0303622)

MOL for HMDB0303622 (Isorhamnetin 3-sophoroside)

3D MOL for HMDB0303622 (Isorhamnetin 3-sophoroside)

3D SDF for HMDB0303622 (Isorhamnetin 3-sophoroside)

3D-SDF for HMDB0303622 (Isorhamnetin 3-sophoroside)

PDB for HMDB0303622 (Isorhamnetin 3-sophoroside)

3D PDB for HMDB0303622 (Isorhamnetin 3-sophoroside)

SMILES for HMDB0303622 (Isorhamnetin 3-sophoroside)

INCHI for HMDB0303622 (Isorhamnetin 3-sophoroside)

Structure for HMDB0303622 (Isorhamnetin 3-sophoroside)

3D Structure for HMDB0303622 (Isorhamnetin 3-sophoroside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra