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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-23 03:11:25 UTC

Update Date

2021-09-23 03:11:26 UTC

HMDB ID

HMDB0301867

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Isorhamnetin 3-vicianoside

Description

Isorhamnetin 3-vicianoside 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-vicianoside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Isorhamnetin 3-vicianoside can be found in sea-buckthornberry, which makes isorhamnetin 3-vicianoside a potential biomarker for the consumption of this food product.

Structure

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

  Mrv0541 02241212232D          

 43 47  0  0  0  0            999 V2000
   -4.4196    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1341    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1341   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4196   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7346   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7346    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0202    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0202   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3057   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3057    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5912    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8768    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5912    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8768    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1623    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1623    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8486    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4120   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0202   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8768    3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1623    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5522    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5913   -2.0477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1787   -2.7622    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3537   -2.7622    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0588   -2.0477    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3537   -1.3332    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1787   -1.3332    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5912   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0588   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5912   -3.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0588   -3.4766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.0477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6077   -4.1911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3221   -4.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3221   -5.4286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6077   -5.8411    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8932   -5.4286    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8932   -4.6036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1787   -4.1911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1787   -5.8411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6077   -6.6661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0366   -5.8411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  2 17  1  0  0  0  0
  4 18  1  0  0  0  0
  8 19  2  0  0  0  0
  9 29  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 24 31  1  1  0  0  0
 26 25  1  0  0  0  0
 25 32  1  6  0  0  0
 26 27  1  0  0  0  0
 26 33  1  1  0  0  0
 27 28  1  0  0  0  0
 27 30  1  6  0  0  0
 28 29  1  1  0  0  0
 31 40  1  0  0  0  0
 34 35  1  0  0  0  0
 34 39  1  0  0  0  0
 35 36  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  1  0  0  0
 38 41  1  6  0  0  0
 37 42  1  6  0  0  0
 36 43  1  1  0  0  0
M  END

HMDB0301867
     RDKit          3D
Isorhamnetin 3-vicianoside
 73 77  0  0  0  0  0  0  0  0999 V2000
    5.0160    4.0684    1.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6971    3.9651    2.3513 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8825    2.8637    2.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3146    1.7778    1.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5430    0.6410    1.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1540   -0.4460    0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5004   -0.4435    0.3965 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2078   -1.3455   -0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5822   -1.2782   -0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3620   -2.2247   -0.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7586   -2.1406   -0.7837 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7138   -3.2492   -1.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3081   -3.3858   -1.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7723   -4.4483   -2.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671   -2.3980   -0.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -2.4442   -0.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5967   -3.3737   -1.3906 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4613   -1.4312   -0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1199   -1.5249   -0.2157 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3171   -1.0577   -1.3191 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3159    0.0581   -0.9558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6267    0.3254   -1.1799 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2318    0.6923    0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4830    1.0345    0.3129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5376    0.2422    0.1933 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4574    0.6706   -0.7896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8507    1.9923   -0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5286    2.1262    0.7691 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7326    2.8796    1.6085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7085    0.7338    1.3620 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5060   -0.0275    0.5027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3432    0.1356    1.5118 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4764   -1.1925    1.8871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3689   -0.6976   -1.9406 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9400   -0.5763   -3.3322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9122   -2.0760   -1.5221 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0566   -2.2408   -0.1633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4525   -2.1682   -1.9403 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4447   -2.1141   -3.3517 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2732    0.6510    1.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8133    1.7169    2.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5964    2.8475    2.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0946    3.9135    3.3458 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7147    3.4231    2.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2847    5.1606    1.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0956    3.7770    0.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3508    1.8407    1.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0351   -0.4410    0.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2851   -2.8472   -1.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2921   -4.0075   -1.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8770   -4.7389   -2.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0566   -0.7306   -2.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6314    1.3290   -1.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5274    1.4977    0.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9493   -0.1934    0.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2958   -0.7913   -0.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6280    2.2047   -1.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0533    2.7267   -0.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5150    2.6157    0.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2242    3.6153    2.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2168    0.8428    2.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7755    0.4796   -0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8081    0.7059    2.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7022   -1.7283    1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4427   -0.5854   -2.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5376   -1.2149   -3.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4915   -2.8719   -2.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3215   -2.7865    0.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0762   -3.1898   -1.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2109   -1.4344   -3.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6104   -0.1761    1.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1895    1.7630    2.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7045    4.7045    3.5018 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
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 22 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
  5 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 42  3  1  0
 18  6  2  0
 38 20  1  0
 15  8  1  0
 32 25  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  4 47  1  0
  9 48  1  0
 11 49  1  0
 12 50  1  0
 14 51  1  0
 20 52  1  6
 22 53  1  6
 23 54  1  0
 23 55  1  0
 25 56  1  6
 27 57  1  0
 27 58  1  0
 28 59  1  6
 29 60  1  0
 30 61  1  1
 31 62  1  0
 32 63  1  1
 33 64  1  0
 34 65  1  6
 35 66  1  0
 36 67  1  6
 37 68  1  0
 38 69  1  6
 39 70  1  0
 40 71  1  0
 41 72  1  0
 43 73  1  0
M  END

  Mrv0541 02241212232D          

 43 47  0  0  0  0            999 V2000
   -4.4196    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1341    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1341   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4196   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7346   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7346    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0202    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0202   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3057   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3057    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5912    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8768    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5912    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8768    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1623    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1623    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8486    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4120   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0202   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8768    3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1623    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5522    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5913   -2.0477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1787   -2.7622    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3537   -2.7622    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0588   -2.0477    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3537   -1.3332    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1787   -1.3332    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5912   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0588   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5912   -3.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0588   -3.4766    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -2.0477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6077   -4.1911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3221   -4.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3221   -5.4286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6077   -5.8411    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8932   -5.4286    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8932   -4.6036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1787   -4.1911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1787   -5.8411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6077   -6.6661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0366   -5.8411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  7  6  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 13 11  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  2 17  1  0  0  0  0
  4 18  1  0  0  0  0
  8 19  2  0  0  0  0
  9 29  1  0  0  0  0
 12 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 24 31  1  1  0  0  0
 26 25  1  0  0  0  0
 25 32  1  6  0  0  0
 26 27  1  0  0  0  0
 26 33  1  1  0  0  0
 27 28  1  0  0  0  0
 27 30  1  6  0  0  0
 28 29  1  1  0  0  0
 31 40  1  0  0  0  0
 34 35  1  0  0  0  0
 34 39  1  0  0  0  0
 35 36  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  1  0  0  0
 38 41  1  6  0  0  0
 37 42  1  6  0  0  0
 36 43  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0301867

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C2=C(O1)C=C(O)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C27H30O16/c1-38-14-4-9(2-3-11(14)29)24-25(20(34)17-12(30)5-10(28)6-15(17)41-24)43-27-23(37)21(35)19(33)16(42-27)8-40-26-22(36)18(32)13(31)7-39-26/h2-6,13,16,18-19,21-23,26-33,35-37H,7-8H2,1H3/t13-,16+,18+,19+,21-,22+,23+,26-,27-/m0/s1

> <INCHI_KEY>
HIRWMGZVIYIRJM-ROVRKGIZSA-N

> <FORMULA>
C27H30O16

> <MOLECULAR_WEIGHT>
610.5175

> <EXACT_MASS>
610.153384912

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
57.67795802126418

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.16

> <JCHEM_LOGP>
-1.1394419436666652

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.762787243827194

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.436132197022758

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648686042866199

> <JCHEM_POLAR_SURFACE_AREA>
254.51999999999992

> <JCHEM_REFRACTIVITY>
140.20860000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.93e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0301867
     RDKit          3D
Isorhamnetin 3-vicianoside
 73 77  0  0  0  0  0  0  0  0999 V2000
    5.0160    4.0684    1.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6971    3.9651    2.3513 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8825    2.8637    2.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3146    1.7778    1.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5430    0.6410    1.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1540   -0.4460    0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5004   -0.4435    0.3965 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2078   -1.3455   -0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5822   -1.2782   -0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3620   -2.2247   -0.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7586   -2.1406   -0.7837 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7138   -3.2492   -1.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3081   -3.3858   -1.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7723   -4.4483   -2.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671   -2.3980   -0.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -2.4442   -0.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5967   -3.3737   -1.3906 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4613   -1.4312   -0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1199   -1.5249   -0.2157 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3171   -1.0577   -1.3191 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3159    0.0581   -0.9558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6267    0.3254   -1.1799 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2318    0.6923    0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4830    1.0345    0.3129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5376    0.2422    0.1933 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4574    0.6706   -0.7896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8507    1.9923   -0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5286    2.1262    0.7691 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7326    2.8796    1.6085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7085    0.7338    1.3620 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5060   -0.0275    0.5027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3432    0.1356    1.5118 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4764   -1.1925    1.8871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3689   -0.6976   -1.9406 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9400   -0.5763   -3.3322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9122   -2.0760   -1.5221 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0566   -2.2408   -0.1633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4525   -2.1682   -1.9403 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4447   -2.1141   -3.3517 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2732    0.6510    1.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8133    1.7169    2.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5964    2.8475    2.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0946    3.9135    3.3458 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7147    3.4231    2.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2847    5.1606    1.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0956    3.7770    0.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3508    1.8407    1.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0351   -0.4410    0.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2851   -2.8472   -1.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2921   -4.0075   -1.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8770   -4.7389   -2.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0566   -0.7306   -2.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6314    1.3290   -1.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5274    1.4977    0.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9493   -0.1934    0.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2958   -0.7913   -0.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6280    2.2047   -1.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0533    2.7267   -0.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5150    2.6157    0.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2242    3.6153    2.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2168    0.8428    2.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7755    0.4796   -0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8081    0.7059    2.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7022   -1.7283    1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4427   -0.5854   -2.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5376   -1.2149   -3.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4915   -2.8719   -2.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3215   -2.7865    0.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0762   -3.1898   -1.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2109   -1.4344   -3.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6104   -0.1761    1.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1895    1.7630    2.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7045    4.7045    3.5018 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
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 22 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
  5 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 42  3  1  0
 18  6  2  0
 38 20  1  0
 15  8  1  0
 32 25  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  4 47  1  0
  9 48  1  0
 11 49  1  0
 12 50  1  0
 14 51  1  0
 20 52  1  6
 22 53  1  6
 23 54  1  0
 23 55  1  0
 25 56  1  6
 27 57  1  0
 27 58  1  0
 28 59  1  6
 29 60  1  0
 30 61  1  1
 31 62  1  0
 32 63  1  1
 33 64  1  0
 34 65  1  6
 35 66  1  0
 36 67  1  6
 37 68  1  0
 38 69  1  6
 39 70  1  0
 40 71  1  0
 41 72  1  0
 43 73  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -8.250   1.925   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.584   1.155   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.584  -0.385   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -8.250  -1.155   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.971  -0.385   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.971   1.155   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -5.638   1.925   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -5.638  -1.155   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.304  -0.385   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.304   1.155   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.970   1.925   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.637   4.235   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.970   3.465   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.637   1.155   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.303   1.925   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.303   3.465   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0     -10.917   1.925   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -8.236  -2.695   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -5.638  -2.695   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.637   5.775   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -0.303   6.545   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       1.031   4.235   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -2.970  -3.822   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.200  -5.156   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.660  -5.156   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.110  -3.822   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -0.660  -2.489   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.200  -2.489   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.970  -1.155   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.110  -1.155   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -2.970  -6.490   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.110  -6.490   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       1.650  -3.822   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -4.868  -7.823   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -6.201  -8.593   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -6.201 -10.133   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -4.868 -10.903   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -3.534 -10.133   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.534  -8.593   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -2.200  -7.823   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      -2.200 -10.903   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -4.868 -12.443   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      -7.535 -10.903   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   17                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   18                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9   19                                                  
CONECT    9    8   10   29                                                  
CONECT   10    7    9   11                                                  
CONECT   11   10   13   14                                                  
CONECT   12   13   16   20                                                  
CONECT   13   11   12                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   12   15   22                                                  
CONECT   17    2                                                            
CONECT   18    4                                                            
CONECT   19    8                                                            
CONECT   20   12   21                                                       
CONECT   21   20                                                            
CONECT   22   16                                                            
CONECT   23   24   28                                                       
CONECT   24   23   25   31                                                  
CONECT   25   24   26   32                                                  
CONECT   26   25   27   33                                                  
CONECT   27   26   28   30                                                  
CONECT   28   23   27   29                                                  
CONECT   29    9   28                                                       
CONECT   30   27                                                            
CONECT   31   24   40                                                       
CONECT   32   25                                                            
CONECT   33   26                                                            
CONECT   34   35   39                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   43                                                  
CONECT   37   36   38   42                                                  
CONECT   38   37   39   41                                                  
CONECT   39   34   38   40                                                  
CONECT   40   31   39                                                       
CONECT   41   38                                                            
CONECT   42   37                                                            
CONECT   43   36                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   94    0
END

COMPND    HMDB0301867
HETATM    1  C1  UNL     1       5.016   4.068   1.884  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.697   3.965   2.351  1.00  0.00           O  
HETATM    3  C2  UNL     1       2.883   2.864   2.120  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.315   1.778   1.406  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.543   0.641   1.138  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.154  -0.446   0.432  1.00  0.00           C  
HETATM    7  O2  UNL     1       4.500  -0.443   0.397  1.00  0.00           O  
HETATM    8  C6  UNL     1       5.208  -1.346  -0.189  1.00  0.00           C  
HETATM    9  C7  UNL     1       6.582  -1.278  -0.184  1.00  0.00           C  
HETATM   10  C8  UNL     1       7.362  -2.225  -0.798  1.00  0.00           C  
HETATM   11  O3  UNL     1       8.759  -2.141  -0.784  1.00  0.00           O  
HETATM   12  C9  UNL     1       6.714  -3.249  -1.422  1.00  0.00           C  
HETATM   13  C10 UNL     1       5.308  -3.386  -1.470  1.00  0.00           C  
HETATM   14  O4  UNL     1       4.772  -4.448  -2.119  1.00  0.00           O  
HETATM   15  C11 UNL     1       4.567  -2.398  -0.831  1.00  0.00           C  
HETATM   16  C12 UNL     1       3.190  -2.444  -0.825  1.00  0.00           C  
HETATM   17  O5  UNL     1       2.597  -3.374  -1.391  1.00  0.00           O  
HETATM   18  C13 UNL     1       2.461  -1.431  -0.172  1.00  0.00           C  
HETATM   19  O6  UNL     1       1.120  -1.525  -0.216  1.00  0.00           O  
HETATM   20  C14 UNL     1       0.317  -1.058  -1.319  1.00  0.00           C  
HETATM   21  O7  UNL     1      -0.316   0.058  -0.956  1.00  0.00           O  
HETATM   22  C15 UNL     1      -1.627   0.325  -1.180  1.00  0.00           C  
HETATM   23  C16 UNL     1      -2.232   0.692   0.143  1.00  0.00           C  
HETATM   24  O8  UNL     1      -3.483   1.035   0.313  1.00  0.00           O  
HETATM   25  C17 UNL     1      -4.538   0.242   0.193  1.00  0.00           C  
HETATM   26  O9  UNL     1      -5.457   0.671  -0.790  1.00  0.00           O  
HETATM   27  C18 UNL     1      -5.851   1.992  -0.581  1.00  0.00           C  
HETATM   28  C19 UNL     1      -6.529   2.126   0.769  1.00  0.00           C  
HETATM   29  O10 UNL     1      -5.733   2.880   1.608  1.00  0.00           O  
HETATM   30  C20 UNL     1      -6.709   0.734   1.362  1.00  0.00           C  
HETATM   31  O11 UNL     1      -7.506  -0.027   0.503  1.00  0.00           O  
HETATM   32  C21 UNL     1      -5.343   0.136   1.512  1.00  0.00           C  
HETATM   33  O12 UNL     1      -5.476  -1.193   1.887  1.00  0.00           O  
HETATM   34  C22 UNL     1      -2.369  -0.698  -1.941  1.00  0.00           C  
HETATM   35  O13 UNL     1      -1.940  -0.576  -3.332  1.00  0.00           O  
HETATM   36  C23 UNL     1      -1.912  -2.076  -1.522  1.00  0.00           C  
HETATM   37  O14 UNL     1      -2.057  -2.241  -0.163  1.00  0.00           O  
HETATM   38  C24 UNL     1      -0.452  -2.168  -1.940  1.00  0.00           C  
HETATM   39  O15 UNL     1      -0.445  -2.114  -3.352  1.00  0.00           O  
HETATM   40  C25 UNL     1       1.273   0.651   1.643  1.00  0.00           C  
HETATM   41  C26 UNL     1       0.813   1.717   2.358  1.00  0.00           C  
HETATM   42  C27 UNL     1       1.596   2.847   2.616  1.00  0.00           C  
HETATM   43  O16 UNL     1       1.095   3.914   3.346  1.00  0.00           O  
HETATM   44  H1  UNL     1       5.715   3.423   2.437  1.00  0.00           H  
HETATM   45  H2  UNL     1       5.285   5.161   1.955  1.00  0.00           H  
HETATM   46  H3  UNL     1       5.096   3.777   0.820  1.00  0.00           H  
HETATM   47  H4  UNL     1       4.351   1.841   1.028  1.00  0.00           H  
HETATM   48  H5  UNL     1       7.035  -0.441   0.328  1.00  0.00           H  
HETATM   49  H6  UNL     1       9.285  -2.847  -1.242  1.00  0.00           H  
HETATM   50  H7  UNL     1       7.292  -4.008  -1.912  1.00  0.00           H  
HETATM   51  H8  UNL     1       3.877  -4.739  -2.276  1.00  0.00           H  
HETATM   52  H9  UNL     1       1.057  -0.731  -2.147  1.00  0.00           H  
HETATM   53  H10 UNL     1      -1.631   1.329  -1.779  1.00  0.00           H  
HETATM   54  H11 UNL     1      -1.527   1.498   0.628  1.00  0.00           H  
HETATM   55  H12 UNL     1      -1.949  -0.193   0.830  1.00  0.00           H  
HETATM   56  H13 UNL     1      -4.296  -0.791  -0.046  1.00  0.00           H  
HETATM   57  H14 UNL     1      -6.628   2.205  -1.348  1.00  0.00           H  
HETATM   58  H15 UNL     1      -5.053   2.727  -0.657  1.00  0.00           H  
HETATM   59  H16 UNL     1      -7.515   2.616   0.680  1.00  0.00           H  
HETATM   60  H17 UNL     1      -6.224   3.615   2.057  1.00  0.00           H  
HETATM   61  H18 UNL     1      -7.217   0.843   2.333  1.00  0.00           H  
HETATM   62  H19 UNL     1      -7.775   0.480  -0.307  1.00  0.00           H  
HETATM   63  H20 UNL     1      -4.808   0.706   2.299  1.00  0.00           H  
HETATM   64  H21 UNL     1      -5.702  -1.728   1.066  1.00  0.00           H  
HETATM   65  H22 UNL     1      -3.443  -0.585  -2.047  1.00  0.00           H  
HETATM   66  H23 UNL     1      -2.538  -1.215  -3.806  1.00  0.00           H  
HETATM   67  H24 UNL     1      -2.491  -2.872  -2.078  1.00  0.00           H  
HETATM   68  H25 UNL     1      -1.321  -2.786   0.244  1.00  0.00           H  
HETATM   69  H26 UNL     1      -0.076  -3.190  -1.709  1.00  0.00           H  
HETATM   70  H27 UNL     1       0.211  -1.434  -3.648  1.00  0.00           H  
HETATM   71  H28 UNL     1       0.610  -0.176   1.519  1.00  0.00           H  
HETATM   72  H29 UNL     1      -0.189   1.763   2.774  1.00  0.00           H  
HETATM   73  H30 UNL     1       1.704   4.704   3.502  1.00  0.00           H  
CONECT    1    2   44   45   46
CONECT    2    3
CONECT    3    4    4   42
CONECT    4    5   47
CONECT    5    6   40   40
CONECT    6    7   18   18
CONECT    7    8
CONECT    8    9    9   15
CONECT    9   10   48
CONECT   10   11   12   12
CONECT   11   49
CONECT   12   13   50
CONECT   13   14   15   15
CONECT   14   51
CONECT   15   16
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20
CONECT   20   21   38   52
CONECT   21   22
CONECT   22   23   34   53
CONECT   23   24   54   55
CONECT   24   25
CONECT   25   26   32   56
CONECT   26   27
CONECT   27   28   57   58
CONECT   28   29   30   59
CONECT   29   60
CONECT   30   31   32   61
CONECT   31   62
CONECT   32   33   63
CONECT   33   64
CONECT   34   35   36   65
CONECT   35   66
CONECT   36   37   38   67
CONECT   37   68
CONECT   38   39   69
CONECT   39   70
CONECT   40   41   71
CONECT   41   42   42   72
CONECT   42   43
CONECT   43   73
END

HMDB0301867
     RDKit          3D
Isorhamnetin 3-vicianoside
 73 77  0  0  0  0  0  0  0  0999 V2000
    5.0160    4.0684    1.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6971    3.9651    2.3513 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8825    2.8637    2.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3146    1.7778    1.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5430    0.6410    1.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1540   -0.4460    0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5004   -0.4435    0.3965 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2078   -1.3455   -0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5822   -1.2782   -0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3620   -2.2247   -0.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7586   -2.1406   -0.7837 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7138   -3.2492   -1.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3081   -3.3858   -1.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7723   -4.4483   -2.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671   -2.3980   -0.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -2.4442   -0.8247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5967   -3.3737   -1.3906 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4613   -1.4312   -0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1199   -1.5249   -0.2157 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3171   -1.0577   -1.3191 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3159    0.0581   -0.9558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6267    0.3254   -1.1799 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2318    0.6923    0.1427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4830    1.0345    0.3129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5376    0.2422    0.1933 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4574    0.6706   -0.7896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8507    1.9923   -0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5286    2.1262    0.7691 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7326    2.8796    1.6085 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7085    0.7338    1.3620 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5060   -0.0275    0.5027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3432    0.1356    1.5118 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4764   -1.1925    1.8871 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3689   -0.6976   -1.9406 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9400   -0.5763   -3.3322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9122   -2.0760   -1.5221 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0566   -2.2408   -0.1633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4525   -2.1682   -1.9403 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4447   -2.1141   -3.3517 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2732    0.6510    1.6435 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8133    1.7169    2.3575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5964    2.8475    2.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0946    3.9135    3.3458 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7147    3.4231    2.4367 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2847    5.1606    1.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0956    3.7770    0.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3508    1.8407    1.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0351   -0.4410    0.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2851   -2.8472   -1.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2921   -4.0075   -1.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8770   -4.7389   -2.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0566   -0.7306   -2.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6314    1.3290   -1.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5274    1.4977    0.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9493   -0.1934    0.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2958   -0.7913   -0.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6280    2.2047   -1.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0533    2.7267   -0.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5150    2.6157    0.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2242    3.6153    2.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2168    0.8428    2.3328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7755    0.4796   -0.3073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8081    0.7059    2.2990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7022   -1.7283    1.0659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4427   -0.5854   -2.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5376   -1.2149   -3.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4915   -2.8719   -2.0784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3215   -2.7865    0.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0762   -3.1898   -1.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2109   -1.4344   -3.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6104   -0.1761    1.5188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1895    1.7630    2.7743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7045    4.7045    3.5018 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
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 22 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
  5 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 42  3  1  0
 18  6  2  0
 38 20  1  0
 15  8  1  0
 32 25  1  0
  1 44  1  0
  1 45  1  0
  1 46  1  0
  4 47  1  0
  9 48  1  0
 11 49  1  0
 12 50  1  0
 14 51  1  0
 20 52  1  6
 22 53  1  6
 23 54  1  0
 23 55  1  0
 25 56  1  6
 27 57  1  0
 27 58  1  0
 28 59  1  6
 29 60  1  0
 30 61  1  1
 31 62  1  0
 32 63  1  1
 33 64  1  0
 34 65  1  6
 35 66  1  0
 36 67  1  6
 37 68  1  0
 38 69  1  6
 39 70  1  0
 40 71  1  0
 41 72  1  0
 43 73  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₇H₃₀O₁₆

Average Molecular Weight

610.5175

Monoisotopic Molecular Weight

610.153384912

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

COC1=C(O)C=CC(=C1)C1=C(O[C@@H]2O[C@H](CO[C@@H]3OC[C@H](O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C(=O)C2=C(O1)C=C(O)C=C2O

InChI Identifier

InChI=1S/C27H30O16/c1-38-14-4-9(2-3-11(14)29)24-25(20(34)17-12(30)5-10(28)6-15(17)41-24)43-27-23(37)21(35)19(33)16(42-27)8-40-26-22(36)18(32)13(31)7-39-26/h2-6,13,16,18-19,21-23,26-33,35-37H,7-8H2,1H3/t13-,16+,18+,19+,21-,22+,23+,26-,27-/m0/s1

InChI Key

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

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0301867)

Food

Fruit

Berry

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	-0.16	ALOGPS
logP	-1.1	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	6.44	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	254.52 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	140.21 m³·mol⁻¹	ChemAxon
Polarizability	57.68 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]+	232.378	32859911
AllCCS	[M+H-H2O]+	231.107	32859911
AllCCS	[M+Na]+	233.841	32859911
AllCCS	[M+NH4]+	233.52	32859911
AllCCS	[M-H]-	228.38	32859911
AllCCS	[M+Na-2H]-	230.567	32859911
AllCCS	[M+HCOO]-	233.108	32859911
DeepCCS	[M+H]+	229.779	30932474
DeepCCS	[M-H]-	228.056	30932474
DeepCCS	[M-2H]-	262.088	30932474
DeepCCS	[M+Na]+	236.093	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Isorhamnetin 3-vicianoside,2TBDMS,isomer #18	COC1=CC(C2=C(O[C@@H]3O[C@H](CO[C@@H]4OC[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]4O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5422.0	Semi standard non polar	33892256
Isorhamnetin 3-vicianoside,2TBDMS,isomer #18	COC1=CC(C2=C(O[C@@H]3O[C@H](CO[C@@H]4OC[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]4O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	5072.2	Standard non polar	33892256
Isorhamnetin 3-vicianoside,2TBDMS,isomer #18	COC1=CC(C2=C(O[C@@H]3O[C@H](CO[C@@H]4OC[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]4O[Si](C)(C)C(C)(C)C)[C@@H](O)[C@H](O)[C@H]3O)C(=O)C3=C(O)C=C(O)C=C3O2)=CC=C1O	7365.4	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-vicianoside 10V, Positive-QTOF	splash10-02tc-0119153000-da7519e9564708ef101b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-vicianoside 20V, Positive-QTOF	splash10-014i-0139200000-42899461213335dabb47	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-vicianoside 40V, Positive-QTOF	splash10-0gb9-1749000000-2f389b33153d61e9214a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-vicianoside 10V, Negative-QTOF	splash10-0aor-2848349000-b95a74df77bf77362389	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-vicianoside 20V, Negative-QTOF	splash10-015a-2978120000-0388f38b32e94ffe702f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-vicianoside 40V, Negative-QTOF	splash10-00ke-4495000000-f414680841e34dcfe7a3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-vicianoside 10V, Positive-QTOF	splash10-014i-0009002000-18620334237b7ca128e2	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-vicianoside 20V, Positive-QTOF	splash10-04i0-0009009000-db394e3e2a8e8161e97b	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-vicianoside 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-vicianoside 10V, Negative-QTOF	splash10-0a4i-0000009000-2daf4735711b3104561a	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-vicianoside 20V, Negative-QTOF	splash10-0a4i-0005009000-aa8bac0f09e7d99a78eb	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isorhamnetin 3-vicianoside 40V, Negative-QTOF	splash10-03di-0019001000-d3fde091fdee6b2347c3	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

FDB001549

KNApSAcK ID

Not Available

Chemspider ID

8921619

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10746291

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-vicianoside (HMDB0301867)

MOL for HMDB0301867 (Isorhamnetin 3-vicianoside)

3D MOL for HMDB0301867 (Isorhamnetin 3-vicianoside)

3D SDF for HMDB0301867 (Isorhamnetin 3-vicianoside)

3D-SDF for HMDB0301867 (Isorhamnetin 3-vicianoside)

PDB for HMDB0301867 (Isorhamnetin 3-vicianoside)

3D PDB for HMDB0301867 (Isorhamnetin 3-vicianoside)

SMILES for HMDB0301867 (Isorhamnetin 3-vicianoside)

INCHI for HMDB0301867 (Isorhamnetin 3-vicianoside)

Structure for HMDB0301867 (Isorhamnetin 3-vicianoside)

3D Structure for HMDB0301867 (Isorhamnetin 3-vicianoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra