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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 03:08:44 UTC

Update Date

2021-09-24 03:08:44 UTC

HMDB ID

HMDB0303598

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Multiflorin A

Description

Multiflorin a 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. Multiflorin a is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Multiflorin a can be found in peach, which makes multiflorin a a potential biomarker for the consumption of this food product.

Structure

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

  Mrv0541 02241216192D          

 45 49  0  0  0  0            999 V2000
    0.3581   -4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868   -4.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5019    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2141   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9291   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9291   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2141   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2141   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5019    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    4.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155    2.2688    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
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 36  1  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 39  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 38  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 31  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 38  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 41  1  0  0  0  0
 36 37  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 42 45  1  0  0  0  0
M  END

HMDB0303598
     RDKit          3D
Multiflorin A
 77 81  0  0  0  0  0  0  0  0999 V2000
   -7.2241   -2.7040    2.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2249   -2.5285    1.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0146   -2.4628    1.5064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6324   -2.4468   -0.0865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8278   -2.2785   -1.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1288   -0.9583   -1.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2881   -0.7602   -0.1527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5348    0.4201   -0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4355    0.3545    0.4227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2219    0.2414   -0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4241   -0.9408    0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3384   -1.9123   -1.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7414   -0.8107    0.7924 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4535    0.3321    0.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3478    0.5407   -0.2788 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6839    0.8575   -0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6447   -0.1172   -0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4307   -1.5485   -0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4326   -2.3869    0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3615   -3.7614    0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2101   -4.2964   -0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0944   -5.6951   -0.4143 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1845   -3.5036   -0.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3266   -2.1158   -0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9021    0.3214    0.1707 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2485    1.5587    0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5695    1.9572    0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9411    3.2761    0.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2898    3.6265    0.7535 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9831    4.2737    0.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6768    3.8968    0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6945    4.8873    0.1811 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3095    2.5690    0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9916    2.2142   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1703    3.1441   -0.0900 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5071    1.4882    1.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1119    1.1784    2.2861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5234    1.5811   -0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4421    2.5670    0.3057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4758    1.5561   -0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3399    2.5412   -1.0214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9349    1.0802   -0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7692    2.1769   -0.1036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1458    0.1680   -1.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0545    0.9120   -2.4411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8553   -2.2163    3.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1465   -2.2087    2.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3252   -3.8023    2.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0468   -3.1079   -1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3709   -2.4663   -2.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5640   -0.8941   -2.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3139    0.3829   -1.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3803    0.2034   -1.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1021   -1.5409    0.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2479   -1.3540   -1.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498   -2.8471   -0.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3578   -2.0430   -1.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1108    0.3325    1.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3546   -1.9906    0.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1737   -4.3800    0.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6673   -6.1521    0.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3095   -3.9559   -1.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5046   -1.5589   -1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3291    1.1878    0.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9003    3.7880   -0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2901    5.3104    0.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9171    5.8595    0.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9600    2.4574    1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4809    0.2700    2.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0196    1.9026   -0.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5973    2.6066    1.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3460    1.9309    0.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5850    2.3802   -1.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0757    0.4874    0.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5496    2.7536   -0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1851   -0.2155   -1.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7548    0.3882   -3.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 17 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
 34 35  2  0
 14 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
  8 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44  6  1  0
 38 10  1  0
 34 16  1  0
 24 18  1  0
 33 26  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  5 49  1  0
  5 50  1  0
  6 51  1  0
  8 52  1  0
 10 53  1  0
 11 54  1  0
 12 55  1  0
 12 56  1  0
 12 57  1  0
 14 58  1  0
 19 59  1  0
 20 60  1  0
 22 61  1  0
 23 62  1  0
 24 63  1  0
 27 64  1  0
 29 65  1  0
 30 66  1  0
 32 67  1  0
 36 68  1  0
 37 69  1  0
 38 70  1  0
 39 71  1  0
 40 72  1  0
 41 73  1  0
 42 74  1  0
 43 75  1  0
 44 76  1  0
 45 77  1  0
M  END

  Mrv0541 02241216192D          

 45 49  0  0  0  0            999 V2000
    0.3581   -4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868   -4.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5019    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2141   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9291   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9291   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2141   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2141   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3569    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7868    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5019    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7854   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718    4.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9305    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155    2.2688    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
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 36  1  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 39  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 38  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 31  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 38  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 41  1  0  0  0  0
 36 37  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  2  0  0  0  0
 42 45  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0303598

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1OC1OC(COC(C)=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C29H32O16/c1-10-25(44-29-23(38)21(36)19(34)17(43-29)9-40-11(2)30)22(37)24(39)28(41-10)45-27-20(35)18-15(33)7-14(32)8-16(18)42-26(27)12-3-5-13(31)6-4-12/h3-8,10,17,19,21-25,28-29,31-34,36-39H,9H2,1-2H3

> <INCHI_KEY>
KXOPSQZLBRPJGX-UHFFFAOYSA-N

> <FORMULA>
C29H32O16

> <MOLECULAR_WEIGHT>
636.5548

> <EXACT_MASS>
636.169034976

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
60.166607022682804

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{6-[(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate

> <ALOGPS_LOGP>
0.72

> <JCHEM_LOGP>
-0.12407024299999941

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.440142392029383

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.433889721696988

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6490850437875526

> <JCHEM_POLAR_SURFACE_AREA>
251.35999999999996

> <JCHEM_REFRACTIVITY>
147.3157

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.76e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{6-[(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303598
     RDKit          3D
Multiflorin A
 77 81  0  0  0  0  0  0  0  0999 V2000
   -7.2241   -2.7040    2.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2249   -2.5285    1.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0146   -2.4628    1.5064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6324   -2.4468   -0.0865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8278   -2.2785   -1.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1288   -0.9583   -1.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2881   -0.7602   -0.1527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5348    0.4201   -0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4355    0.3545    0.4227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2219    0.2414   -0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4241   -0.9408    0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3384   -1.9123   -1.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7414   -0.8107    0.7924 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4535    0.3321    0.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3478    0.5407   -0.2788 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6839    0.8575   -0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6447   -0.1172   -0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4307   -1.5485   -0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4326   -2.3869    0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3615   -3.7614    0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2101   -4.2964   -0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0944   -5.6951   -0.4143 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1845   -3.5036   -0.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3266   -2.1158   -0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9021    0.3214    0.1707 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2485    1.5587    0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5695    1.9572    0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9411    3.2761    0.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2898    3.6265    0.7535 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9831    4.2737    0.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6768    3.8968    0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6945    4.8873    0.1811 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3095    2.5690    0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9916    2.2142   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1703    3.1441   -0.0900 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5071    1.4882    1.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1119    1.1784    2.2861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5234    1.5811   -0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4421    2.5670    0.3057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4758    1.5561   -0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3399    2.5412   -1.0214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9349    1.0802   -0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7692    2.1769   -0.1036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1458    0.1680   -1.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0545    0.9120   -2.4411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8553   -2.2163    3.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1465   -2.2087    2.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3252   -3.8023    2.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0468   -3.1079   -1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3709   -2.4663   -2.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5640   -0.8941   -2.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3139    0.3829   -1.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3803    0.2034   -1.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1021   -1.5409    0.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2479   -1.3540   -1.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498   -2.8471   -0.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3578   -2.0430   -1.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1108    0.3325    1.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3546   -1.9906    0.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1737   -4.3800    0.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6673   -6.1521    0.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3095   -3.9559   -1.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5046   -1.5589   -1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3291    1.1878    0.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9003    3.7880   -0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2901    5.3104    0.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9171    5.8595    0.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9600    2.4574    1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4809    0.2700    2.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0196    1.9026   -0.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5973    2.6066    1.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3460    1.9309    0.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5850    2.3802   -1.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0757    0.4874    0.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5496    2.7536   -0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1851   -0.2155   -1.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7548    0.3882   -3.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 17 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 28 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 33 34  1  0
 34 35  2  0
 14 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
  8 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 44 45  1  0
 44  6  1  0
 38 10  1  0
 34 16  1  0
 24 18  1  0
 33 26  1  0
  1 46  1  0
  1 47  1  0
  1 48  1  0
  5 49  1  0
  5 50  1  0
  6 51  1  0
  8 52  1  0
 10 53  1  0
 11 54  1  0
 12 55  1  0
 12 56  1  0
 12 57  1  0
 14 58  1  0
 19 59  1  0
 20 60  1  0
 22 61  1  0
 23 62  1  0
 24 63  1  0
 27 64  1  0
 29 65  1  0
 30 66  1  0
 32 67  1  0
 36 68  1  0
 37 69  1  0
 38 70  1  0
 39 71  1  0
 40 72  1  0
 41 73  1  0
 42 74  1  0
 43 75  1  0
 44 76  1  0
 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  C   UNK     0       0.668  -8.085   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.666  -7.315   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.666  -5.775   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.668  -5.005   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.001  -5.775   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.001  -7.315   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.335  -8.085   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -3.333   1.925   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.998   1.155   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.666   1.925   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.666   3.465   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -1.998  -0.385   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.666  -1.155   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.668  -0.385   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.668   1.155   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.001   1.925   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       0.668   4.235   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.001   3.465   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.335   4.235   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.670   3.465   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.666  -2.695   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.998  -3.465   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.998  -5.005   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.333  -5.775   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -4.668  -5.005   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.000  -5.775   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.334  -5.005   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.334  -3.465   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.000  -2.695   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -6.000  -1.155   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -8.669  -5.775   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       2.001  -1.155   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -0.666   6.545   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       0.668   5.775   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.001   6.545   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.335   5.775   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.670   6.545   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -4.668  -3.465   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.333  -2.695   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      -3.333  -1.155   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       2.001   8.085   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       7.337   3.465   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       8.669   4.235   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       7.337   1.925   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       6.002   4.235   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   23                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6                                                            
CONECT    8    9                                                            
CONECT    9    8   10   12                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   17                                                       
CONECT   12    9   13                                                       
CONECT   13   12   14   21                                                  
CONECT   14   13   15   32                                                  
CONECT   15   10   14   16                                                  
CONECT   16   15                                                            
CONECT   17   11   18   34                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   36                                                  
CONECT   20   19   45                                                       
CONECT   21   13   22                                                       
CONECT   22   21   23   39                                                  
CONECT   23    3   22   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   38                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   31                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   38                                                  
CONECT   30   29                                                            
CONECT   31   27                                                            
CONECT   32   14                                                            
CONECT   33   34                                                            
CONECT   34   17   33   35                                                  
CONECT   35   34   36   41                                                  
CONECT   36   19   35   37                                                  
CONECT   37   36                                                            
CONECT   38   25   29   39                                                  
CONECT   39   22   38   40                                                  
CONECT   40   39                                                            
CONECT   41   35                                                            
CONECT   42   43   44   45                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   20   42                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   98    0
END

COMPND    HMDB0303598
HETATM    1  C1  UNL     1      -7.224  -2.704   2.340  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.225  -2.529   1.205  1.00  0.00           C  
HETATM    3  O1  UNL     1      -5.015  -2.463   1.506  1.00  0.00           O  
HETATM    4  O2  UNL     1      -6.632  -2.447  -0.086  1.00  0.00           O  
HETATM    5  C3  UNL     1      -5.828  -2.278  -1.194  1.00  0.00           C  
HETATM    6  C4  UNL     1      -5.129  -0.958  -1.211  1.00  0.00           C  
HETATM    7  O3  UNL     1      -4.288  -0.760  -0.153  1.00  0.00           O  
HETATM    8  C5  UNL     1      -3.535   0.420  -0.377  1.00  0.00           C  
HETATM    9  O4  UNL     1      -2.436   0.354   0.423  1.00  0.00           O  
HETATM   10  C6  UNL     1      -1.222   0.241  -0.241  1.00  0.00           C  
HETATM   11  C7  UNL     1      -0.424  -0.941   0.145  1.00  0.00           C  
HETATM   12  C8  UNL     1      -0.338  -1.912  -1.055  1.00  0.00           C  
HETATM   13  O5  UNL     1       0.741  -0.811   0.792  1.00  0.00           O  
HETATM   14  C9  UNL     1       1.454   0.332   0.798  1.00  0.00           C  
HETATM   15  O6  UNL     1       2.348   0.541  -0.279  1.00  0.00           O  
HETATM   16  C10 UNL     1       3.684   0.858  -0.103  1.00  0.00           C  
HETATM   17  C11 UNL     1       4.645  -0.117  -0.015  1.00  0.00           C  
HETATM   18  C12 UNL     1       4.431  -1.549  -0.102  1.00  0.00           C  
HETATM   19  C13 UNL     1       5.433  -2.387   0.335  1.00  0.00           C  
HETATM   20  C14 UNL     1       5.361  -3.761   0.250  1.00  0.00           C  
HETATM   21  C15 UNL     1       4.210  -4.296  -0.309  1.00  0.00           C  
HETATM   22  O7  UNL     1       4.094  -5.695  -0.414  1.00  0.00           O  
HETATM   23  C16 UNL     1       3.185  -3.504  -0.760  1.00  0.00           C  
HETATM   24  C17 UNL     1       3.327  -2.116  -0.642  1.00  0.00           C  
HETATM   25  O8  UNL     1       5.902   0.321   0.171  1.00  0.00           O  
HETATM   26  C18 UNL     1       6.248   1.559   0.265  1.00  0.00           C  
HETATM   27  C19 UNL     1       7.570   1.957   0.458  1.00  0.00           C  
HETATM   28  C20 UNL     1       7.941   3.276   0.558  1.00  0.00           C  
HETATM   29  O9  UNL     1       9.290   3.627   0.753  1.00  0.00           O  
HETATM   30  C21 UNL     1       6.983   4.274   0.467  1.00  0.00           C  
HETATM   31  C22 UNL     1       5.677   3.897   0.277  1.00  0.00           C  
HETATM   32  O10 UNL     1       4.695   4.887   0.181  1.00  0.00           O  
HETATM   33  C23 UNL     1       5.310   2.569   0.177  1.00  0.00           C  
HETATM   34  C24 UNL     1       3.992   2.214  -0.012  1.00  0.00           C  
HETATM   35  O11 UNL     1       3.170   3.144  -0.090  1.00  0.00           O  
HETATM   36  C25 UNL     1       0.507   1.488   1.047  1.00  0.00           C  
HETATM   37  O12 UNL     1      -0.112   1.178   2.286  1.00  0.00           O  
HETATM   38  C26 UNL     1      -0.523   1.581  -0.047  1.00  0.00           C  
HETATM   39  O13 UNL     1      -1.442   2.567   0.306  1.00  0.00           O  
HETATM   40  C27 UNL     1      -4.476   1.556  -0.045  1.00  0.00           C  
HETATM   41  O14 UNL     1      -4.340   2.541  -1.021  1.00  0.00           O  
HETATM   42  C28 UNL     1      -5.935   1.080  -0.120  1.00  0.00           C  
HETATM   43  O15 UNL     1      -6.769   2.177  -0.104  1.00  0.00           O  
HETATM   44  C29 UNL     1      -6.146   0.168  -1.288  1.00  0.00           C  
HETATM   45  O16 UNL     1      -6.054   0.912  -2.441  1.00  0.00           O  
HETATM   46  H1  UNL     1      -6.855  -2.216   3.259  1.00  0.00           H  
HETATM   47  H2  UNL     1      -8.147  -2.209   2.007  1.00  0.00           H  
HETATM   48  H3  UNL     1      -7.325  -3.802   2.459  1.00  0.00           H  
HETATM   49  H4  UNL     1      -5.047  -3.108  -1.175  1.00  0.00           H  
HETATM   50  H5  UNL     1      -6.371  -2.466  -2.156  1.00  0.00           H  
HETATM   51  H6  UNL     1      -4.564  -0.894  -2.178  1.00  0.00           H  
HETATM   52  H7  UNL     1      -3.314   0.383  -1.465  1.00  0.00           H  
HETATM   53  H8  UNL     1      -1.380   0.203  -1.361  1.00  0.00           H  
HETATM   54  H9  UNL     1      -1.102  -1.541   0.854  1.00  0.00           H  
HETATM   55  H10 UNL     1       0.248  -1.354  -1.837  1.00  0.00           H  
HETATM   56  H11 UNL     1       0.150  -2.847  -0.784  1.00  0.00           H  
HETATM   57  H12 UNL     1      -1.358  -2.043  -1.487  1.00  0.00           H  
HETATM   58  H13 UNL     1       2.111   0.333   1.724  1.00  0.00           H  
HETATM   59  H14 UNL     1       6.355  -1.991   0.783  1.00  0.00           H  
HETATM   60  H15 UNL     1       6.174  -4.380   0.607  1.00  0.00           H  
HETATM   61  H16 UNL     1       3.667  -6.152   0.390  1.00  0.00           H  
HETATM   62  H17 UNL     1       2.309  -3.956  -1.186  1.00  0.00           H  
HETATM   63  H18 UNL     1       2.505  -1.559  -1.048  1.00  0.00           H  
HETATM   64  H19 UNL     1       8.329   1.188   0.532  1.00  0.00           H  
HETATM   65  H20 UNL     1       9.900   3.788  -0.058  1.00  0.00           H  
HETATM   66  H21 UNL     1       7.290   5.310   0.547  1.00  0.00           H  
HETATM   67  H22 UNL     1       4.917   5.860   0.247  1.00  0.00           H  
HETATM   68  H23 UNL     1       0.960   2.457   1.195  1.00  0.00           H  
HETATM   69  H24 UNL     1      -0.481   0.270   2.299  1.00  0.00           H  
HETATM   70  H25 UNL     1       0.020   1.903  -0.958  1.00  0.00           H  
HETATM   71  H26 UNL     1      -1.597   2.607   1.289  1.00  0.00           H  
HETATM   72  H27 UNL     1      -4.346   1.931   0.983  1.00  0.00           H  
HETATM   73  H28 UNL     1      -3.585   2.380  -1.639  1.00  0.00           H  
HETATM   74  H29 UNL     1      -6.076   0.487   0.826  1.00  0.00           H  
HETATM   75  H30 UNL     1      -6.550   2.754  -0.861  1.00  0.00           H  
HETATM   76  H31 UNL     1      -7.185  -0.216  -1.221  1.00  0.00           H  
HETATM   77  H32 UNL     1      -5.755   0.388  -3.220  1.00  0.00           H  
CONECT    1    2   46   47   48
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   49   50
CONECT    6    7   44   51
CONECT    7    8
CONECT    8    9   40   52
CONECT    9   10
CONECT   10   11   38   53
CONECT   11   12   13   54
CONECT   12   55   56   57
CONECT   13   14
CONECT   14   15   36   58
CONECT   15   16
CONECT   16   17   17   34
CONECT   17   18   25
CONECT   18   19   19   24
CONECT   19   20   59
CONECT   20   21   21   60
CONECT   21   22   23
CONECT   22   61
CONECT   23   24   24   62
CONECT   24   63
CONECT   25   26
CONECT   26   27   27   33
CONECT   27   28   64
CONECT   28   29   30   30
CONECT   29   65
CONECT   30   31   66
CONECT   31   32   33   33
CONECT   32   67
CONECT   33   34
CONECT   34   35   35
CONECT   36   37   38   68
CONECT   37   69
CONECT   38   39   70
CONECT   39   71
CONECT   40   41   42   72
CONECT   41   73
CONECT   42   43   44   74
CONECT   43   75
CONECT   44   45   76
CONECT   45   77
END

HMDB0303598
     RDKit          3D
Multiflorin A
 77 81  0  0  0  0  0  0  0  0999 V2000
   -7.2241   -2.7040    2.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2249   -2.5285    1.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0146   -2.4628    1.5064 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6324   -2.4468   -0.0865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8278   -2.2785   -1.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1288   -0.9583   -1.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2881   -0.7602   -0.1527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5348    0.4201   -0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4355    0.3545    0.4227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2219    0.2414   -0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4241   -0.9408    0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3384   -1.9123   -1.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7414   -0.8107    0.7924 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4535    0.3321    0.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3478    0.5407   -0.2788 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6839    0.8575   -0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6447   -0.1172   -0.0154 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4307   -1.5485   -0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4326   -2.3869    0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3615   -3.7614    0.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2101   -4.2964   -0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0944   -5.6951   -0.4143 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1845   -3.5036   -0.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3266   -2.1158   -0.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9021    0.3214    0.1707 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2485    1.5587    0.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5695    1.9572    0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9411    3.2761    0.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2898    3.6265    0.7535 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9831    4.2737    0.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6768    3.8968    0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6945    4.8873    0.1811 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3095    2.5690    0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9916    2.2142   -0.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1703    3.1441   -0.0900 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5071    1.4882    1.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1119    1.1784    2.2861 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5234    1.5811   -0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4421    2.5670    0.3057 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4758    1.5561   -0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3399    2.5412   -1.0214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9349    1.0802   -0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7692    2.1769   -0.1036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1458    0.1680   -1.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0545    0.9120   -2.4411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8553   -2.2163    3.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1465   -2.2087    2.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3252   -3.8023    2.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0468   -3.1079   -1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3709   -2.4663   -2.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5640   -0.8941   -2.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3139    0.3829   -1.4653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3803    0.2034   -1.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1021   -1.5409    0.8543 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2479   -1.3540   -1.8368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498   -2.8471   -0.7839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3578   -2.0430   -1.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1108    0.3325    1.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3546   -1.9906    0.7831 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1737   -4.3800    0.6075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6673   -6.1521    0.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3095   -3.9559   -1.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5046   -1.5589   -1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3291    1.1878    0.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9003    3.7880   -0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2901    5.3104    0.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9171    5.8595    0.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9600    2.4574    1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4809    0.2700    2.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0196    1.9026   -0.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5973    2.6066    1.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3460    1.9309    0.9828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5850    2.3802   -1.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0757    0.4874    0.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5496    2.7536   -0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1851   -0.2155   -1.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7548    0.3882   -3.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 17 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
{6-[(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetic acid	Generator

Chemical Formula

C₂₉H₃₂O₁₆

Average Molecular Weight

636.5548

Monoisotopic Molecular Weight

636.169034976

IUPAC Name

{6-[(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate

Traditional Name

{6-[(6-{[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy}-4,5-dihydroxy-2-methyloxan-3-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate

CAS Registry Number

Not Available

SMILES

CC1OC(OC2=C(OC3=CC(O)=CC(O)=C3C2=O)C2=CC=C(O)C=C2)C(O)C(O)C1OC1OC(COC(C)=O)C(O)C(O)C1O

InChI Identifier

InChI=1S/C29H32O16/c1-10-25(44-29-23(38)21(36)19(34)17(43-29)9-40-11(2)30)22(37)24(39)28(41-10)45-27-20(35)18-15(33)7-14(32)8-16(18)42-26(27)12-3-5-13(31)6-4-12/h3-8,10,17,19,21-25,28-29,31-34,36-39H,9H2,1-2H3

InChI Key

KXOPSQZLBRPJGX-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
4'-hydroxyflavonoid
5-hydroxyflavonoid
7-hydroxyflavonoid
Flavone
Hydroxyflavonoid
Glycosyl compound
Disaccharide
O-glycosyl compound
Chromone
Benzopyran
1-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Phenol
Monocyclic benzene moiety
Benzenoid
Pyran
Oxane
Vinylogous acid
Heteroaromatic compound
Secondary alcohol
Carboxylic acid ester
Acetal
Oxacycle
Organoheterocyclic compound
Carboxylic acid derivative
Polyol
Monocarboxylic acid or derivatives
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Alcohol
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0303598)

Food

Fruit

Drupe

Peach (FooDB: FOOD00149)

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	0.72	ALOGPS
logP	-0.12	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	6.43	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	251.36 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	147.32 m³·mol⁻¹	ChemAxon
Polarizability	60.17 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]+	237.309	32859911
AllCCS	[M+H-H2O]+	236.286	32859911
AllCCS	[M+Na]+	238.472	32859911
AllCCS	[M+NH4]+	238.218	32859911
AllCCS	[M-H]-	232.939	32859911
AllCCS	[M+Na-2H]-	235.563	32859911
AllCCS	[M+HCOO]-	238.576	32859911
DeepCCS	[M+H]+	233.114	30932474
DeepCCS	[M-H]-	231.192	30932474
DeepCCS	[M-2H]-	264.433	30932474
DeepCCS	[M+Na]+	238.855	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Multiflorin A 10V, Positive-QTOF	splash10-00kr-1090625000-47a480b019ee6359129d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Multiflorin A 20V, Positive-QTOF	splash10-000i-0090200000-3ceb44cc4157b1db2dbc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Multiflorin A 40V, Positive-QTOF	splash10-000i-1490100000-d3b8231119a683af8f47	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Multiflorin A 10V, Negative-QTOF	splash10-052r-9160214000-8a6297705373f306a0c6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Multiflorin A 20V, Negative-QTOF	splash10-052r-9180301000-318e0a1e94961137a1b8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Multiflorin A 40V, Negative-QTOF	splash10-052r-6290000000-0099956844a8d149c7d6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Multiflorin A 10V, Positive-QTOF	splash10-000i-0000009000-f14942cf7701f02e1e57	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Multiflorin A 20V, Positive-QTOF	splash10-000i-0000009000-ba4d76c08ec0836252de	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Multiflorin A 40V, Positive-QTOF	splash10-0uy0-1900014000-7c4499854158096a92ce	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Multiflorin A 10V, Negative-QTOF	splash10-000i-0000009000-fb8bd256512d8e2d4dc1	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Multiflorin A 20V, Negative-QTOF	splash10-000i-0300009000-bb602743dc6c293be5c7	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Multiflorin A 40V, Negative-QTOF	splash10-0ktu-2910002000-84a25f5846c00e335773	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

FDB016493

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

73981677

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 Multiflorin A (HMDB0303598)

MOL for HMDB0303598 (Multiflorin A)

3D MOL for HMDB0303598 (Multiflorin A)

3D SDF for HMDB0303598 (Multiflorin A)

3D-SDF for HMDB0303598 (Multiflorin A)

PDB for HMDB0303598 (Multiflorin A)

3D PDB for HMDB0303598 (Multiflorin A)

SMILES for HMDB0303598 (Multiflorin A)

INCHI for HMDB0303598 (Multiflorin A)

Structure for HMDB0303598 (Multiflorin A)

3D Structure for HMDB0303598 (Multiflorin A)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra