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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:29:18 UTC

Update Date

2022-03-07 02:52:05 UTC

HMDB ID

HMDB0029267

Secondary Accession Numbers

HMDB29267

Metabolite Identification

Common Name

Kaempferol 3-O-sinapoyl-sophoroside 7-O-glucoside

Description

Kaempferol 3-O-sinapoyl-sophoroside 7-O-glucoside belongs to the class of organic compounds known as flavonoid 3-o-p-coumaroyl glycosides. These are flavonoid 3-O-glycosides where the carbohydrate moiety is esterified with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring. Based on a literature review very few articles have been published on Kaempferol 3-O-sinapoyl-sophoroside 7-O-glucoside.

Structure

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


  Mrv0541 02241223302D          

 69 75  0  0  0  0            999 V2000
   -6.2609    1.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9754    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9754    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2609    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5465    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5465    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320    1.7606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1175    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1175    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886    2.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031    2.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6886    1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741    2.5856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6899    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2609   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2597    2.9981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1176   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1176   -1.9520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4031   -2.3645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6886   -1.9520    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6886   -1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4031   -0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9741   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4031   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1188    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8333    1.3480    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.8333    0.5230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -9.1188    0.1105    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4044    0.5230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.4044    1.3480    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.6899    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1188   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5478    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5478    1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2622    1.3480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5452   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1693   -0.3020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1693    0.5230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5452    0.9355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2596    0.5230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2596   -0.3020    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9741    0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5452    1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5982   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7195   -5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5445   -5.3329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9570   -4.6184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5445   -3.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7195   -3.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3070   -4.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4820   -4.6185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0695   -3.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2445   -3.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320   -4.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9570   -6.0474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7820   -4.6184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7820   -6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9570   -3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5445   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  6  2  0  0  0  0
  7  6  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  7 10  1  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
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  2  0  0  0  0
  8 17  2  0  0  0  0
  9 18  1  0  0  0  0
  2 19  1  0  0  0  0
  4 20  1  0  0  0  0
 16 21  1  0  0  0  0
 27 18  1  6  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 22 27  1  0  0  0  0
 26 28  1  6  0  0  0
 25 29  1  1  0  0  0
 24 30  1  6  0  0  0
 23 31  1  1  0  0  0
 31 32  1  0  0  0  0
 38 19  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  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
 33 38  1  0  0  0  0
 37 39  1  6  0  0  0
 36 40  1  1  0  0  0
 35 41  1  6  0  0  0
 34 42  1  1  0  0  0
 42 43  1  0  0  0  0
 49 28  1  1  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 44 49  1  0  0  0  0
 48 50  1  6  0  0  0
 47 51  1  1  0  0  0
 46 52  1  6  0  0  0
 45 53  1  1  0  0  0
 53 54  1  0  0  0  0
 63 32  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 55 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 62 63  1  0  0  0  0
 63 64  2  0  0  0  0
 56 65  1  0  0  0  0
 57 66  1  0  0  0  0
 65 67  1  0  0  0  0
 58 68  1  0  0  0  0
 68 69  1  0  0  0  0
M  END

HMDB0029267
     RDKit          3D
Kaempferol 3-O-sinapoyl-sophoroside 7-O-glucoside
119125  0  0  0  0  0  0  0  0999 V2000
   -2.3274   -9.7577    0.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6229   -8.5805    0.0141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8404   -7.3624   -0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5516   -6.2947    0.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7840   -5.0167    0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4830   -3.9181    1.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7794   -4.0558    2.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4788   -2.9632    3.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9742   -1.8410    3.0106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6898   -3.1630    4.3238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2793   -2.2967    5.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5713   -1.1604    4.7410 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1429   -0.4908    3.8189 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4031    0.6745    3.2835 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4590    0.3162    2.4251 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3836    0.7141    1.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388    1.7347    0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9960    2.5495    1.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3720    3.7958    0.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3398    4.5868    1.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0046    4.1845    2.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9893    4.9742    3.0418 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6550    2.9747    2.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6624    2.1653    2.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    2.0451   -0.7592 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0296    1.3900   -1.5364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8692    1.7743   -2.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    1.0898   -3.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1529    1.4824   -5.0258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0231    0.9275   -5.9450 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4000    0.2654   -7.0198 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2915   -0.6468   -7.5918 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7914   -1.2689   -8.8542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8017   -2.1614   -9.2771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6956   -0.1202   -7.7074 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4707   -0.5582   -6.6477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6810    1.3755   -7.7601 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0450    1.8704   -8.8865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0698    1.8991   -6.4807 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0063    2.1627   -5.5164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6773    0.0309   -3.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5294   -0.3785   -1.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2425   -1.4446   -1.4099 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3303    0.3125   -1.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5049   -0.0274    0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0816   -0.9729    0.8285 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120    1.6394    4.4024 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2172    2.7873    3.9467 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3956    3.9199    4.0607 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1145    4.2584    2.7312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5862    5.4280    2.6011 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8050    5.6312    1.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5116    6.8054    0.8387 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3167    6.5616    3.1143 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2565    7.7820    2.8435 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4494    6.3271    4.5943 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1638    7.3534    5.2111 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0918    4.9751    4.8379 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8834    4.7223    6.2158 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5227    0.9793    5.4593 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7518    1.8015    6.5534 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8128   -0.2654    5.9555 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5733   -0.9095    6.9140 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3175   -4.6862   -0.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6180   -5.6721   -1.8418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1562   -5.3914   -3.1019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3958   -4.0467   -3.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3832   -6.9907   -1.5348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6618   -8.0000   -2.4133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3852   -9.7316    1.1505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1368  -10.2604    1.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1046  -10.5234   -0.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1350   -6.5973    1.5621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8423   -2.9221    1.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3907   -5.0346    2.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1267   -1.8049    5.8467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3157   -2.8198    6.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5619   -1.5449    4.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3887    1.1513    2.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8349    4.1106   -0.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6159    5.5363    0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9514    4.8210    2.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1719    2.6597    3.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4467    1.2339    2.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4090    2.6011   -3.2555 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3280   -1.4907   -6.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241223302D          

 69 75  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
HMDB0029267

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(\C=C\C(=O)OC[C@H]2O[C@H](OC3=C(OC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)=CC(OC)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C44H50O25/c1-60-22-9-16(10-23(61-2)29(22)50)3-8-27(49)62-15-26-32(53)36(57)41(69-43-38(59)35(56)31(52)25(14-46)66-43)44(67-26)68-40-33(54)28-20(48)11-19(63-42-37(58)34(55)30(51)24(13-45)65-42)12-21(28)64-39(40)17-4-6-18(47)7-5-17/h3-12,24-26,30-32,34-38,41-48,50-53,55-59H,13-15H2,1-2H3/b8-3+/t24-,25-,26-,30-,31-,32-,34+,35+,36+,37-,38-,41-,42-,43+,44-/m1/s1

> <INCHI_KEY>
BKNOQASHVWHHNO-ZMOSUBDASA-N

> <FORMULA>
C44H50O25

> <MOLECULAR_WEIGHT>
978.8528

> <EXACT_MASS>
978.26411715

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
92.79606814239186

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.76

> <JCHEM_LOGP>
-1.465190848333332

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.657722522054213

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.074643991898574

> <JCHEM_PKA_STRONGEST_BASIC>
-3.678622844118351

> <JCHEM_POLAR_SURFACE_AREA>
389.43000000000006

> <JCHEM_REFRACTIVITY>
226.3273

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.56e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methyl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0029267
     RDKit          3D
Kaempferol 3-O-sinapoyl-sophoroside 7-O-glucoside
119125  0  0  0  0  0  0  0  0999 V2000
   -2.3274   -9.7577    0.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8404   -7.3624   -0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
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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                                  
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HETATM   49  C   UNK     0      -2.351  -0.564   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -3.685   1.746   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      -1.018   3.286   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       1.650   1.746   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       1.650  -1.334   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       2.983  -0.564   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0     -14.410  -9.955   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -15.950  -9.955   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -16.720  -8.621   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -15.950  -7.287   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -14.410  -7.287   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -13.640  -8.621   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -12.100  -8.621   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0     -11.330  -7.287   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -9.790  -7.287   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      -9.020  -8.621   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0     -16.720 -11.288   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0     -18.260  -8.621   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0     -18.260 -11.288   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0     -16.720  -5.954   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0     -15.950  -4.620   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   19                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   20                                                  
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5                                                  
CONECT    7    6   10                                                       
CONECT    8    5    9   17                                                  
CONECT    9    8   10   18                                                  
CONECT   10    9    7   11                                                  
CONECT   11   10   13   14                                                  
CONECT   12   13   16                                                       
CONECT   13   11   12                                                       
CONECT   14   11   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   12   21                                                  
CONECT   17    8                                                            
CONECT   18    9   27                                                       
CONECT   19    2   38                                                       
CONECT   20    4                                                            
CONECT   21   16                                                            
CONECT   22   23   27                                                       
CONECT   23   22   24   31                                                  
CONECT   24   23   25   30                                                  
CONECT   25   24   26   29                                                  
CONECT   26   25   27   28                                                  
CONECT   27   18   26   22                                                  
CONECT   28   26   49                                                       
CONECT   29   25                                                            
CONECT   30   24                                                            
CONECT   31   23   32                                                       
CONECT   32   31   63                                                       
CONECT   33   34   38                                                       
CONECT   34   33   35   42                                                  
CONECT   35   34   36   41                                                  
CONECT   36   35   37   40                                                  
CONECT   37   36   38   39                                                  
CONECT   38   19   37   33                                                  
CONECT   39   37                                                            
CONECT   40   36                                                            
CONECT   41   35                                                            
CONECT   42   34   43                                                       
CONECT   43   42                                                            
CONECT   44   45   49                                                       
CONECT   45   44   46   53                                                  
CONECT   46   45   47   52                                                  
CONECT   47   46   48   51                                                  
CONECT   48   47   49   50                                                  
CONECT   49   28   48   44                                                  
CONECT   50   48                                                            
CONECT   51   47                                                            
CONECT   52   46                                                            
CONECT   53   45   54                                                       
CONECT   54   53                                                            
CONECT   55   56   60                                                       
CONECT   56   55   57   65                                                  
CONECT   57   56   58   66                                                  
CONECT   58   57   59   68                                                  
CONECT   59   58   60                                                       
CONECT   60   59   55   61                                                  
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   32   62   64                                                  
CONECT   64   63                                                            
CONECT   65   56   67                                                       
CONECT   66   57                                                            
CONECT   67   65                                                            
CONECT   68   58   69                                                       
CONECT   69   68                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  150    0
END

COMPND    HMDB0029267
HETATM    1  C1  UNL     1      -2.327  -9.758   0.519  1.00  0.00           C  
HETATM    2  O1  UNL     1      -2.623  -8.580   0.014  1.00  0.00           O  
HETATM    3  C2  UNL     1      -2.840  -7.362  -0.290  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.552  -6.295   0.620  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.784  -5.017   0.317  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.483  -3.918   1.226  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.779  -4.056   2.324  1.00  0.00           C  
HETATM    8  C7  UNL     1      -1.479  -2.963   3.250  1.00  0.00           C  
HETATM    9  O2  UNL     1      -1.974  -1.841   3.011  1.00  0.00           O  
HETATM   10  O3  UNL     1      -0.690  -3.163   4.324  1.00  0.00           O  
HETATM   11  C8  UNL     1      -0.279  -2.297   5.301  1.00  0.00           C  
HETATM   12  C9  UNL     1       0.571  -1.160   4.741  1.00  0.00           C  
HETATM   13  O4  UNL     1      -0.143  -0.491   3.819  1.00  0.00           O  
HETATM   14  C10 UNL     1       0.403   0.675   3.283  1.00  0.00           C  
HETATM   15  O5  UNL     1       1.459   0.316   2.425  1.00  0.00           O  
HETATM   16  C11 UNL     1       1.384   0.714   1.100  1.00  0.00           C  
HETATM   17  C12 UNL     1       2.039   1.735   0.543  1.00  0.00           C  
HETATM   18  C13 UNL     1       2.996   2.549   1.281  1.00  0.00           C  
HETATM   19  C14 UNL     1       3.372   3.796   0.750  1.00  0.00           C  
HETATM   20  C15 UNL     1       4.340   4.587   1.313  1.00  0.00           C  
HETATM   21  C16 UNL     1       5.005   4.185   2.457  1.00  0.00           C  
HETATM   22  O6  UNL     1       5.989   4.974   3.042  1.00  0.00           O  
HETATM   23  C17 UNL     1       4.655   2.975   2.992  1.00  0.00           C  
HETATM   24  C18 UNL     1       3.662   2.165   2.411  1.00  0.00           C  
HETATM   25  O7  UNL     1       1.840   2.045  -0.759  1.00  0.00           O  
HETATM   26  C19 UNL     1       1.030   1.390  -1.536  1.00  0.00           C  
HETATM   27  C20 UNL     1       0.869   1.774  -2.866  1.00  0.00           C  
HETATM   28  C21 UNL     1       0.001   1.090  -3.712  1.00  0.00           C  
HETATM   29  O8  UNL     1      -0.153   1.482  -5.026  1.00  0.00           O  
HETATM   30  C22 UNL     1      -1.023   0.928  -5.945  1.00  0.00           C  
HETATM   31  O9  UNL     1      -0.400   0.265  -7.020  1.00  0.00           O  
HETATM   32  C23 UNL     1      -1.291  -0.647  -7.592  1.00  0.00           C  
HETATM   33  C24 UNL     1      -0.791  -1.269  -8.854  1.00  0.00           C  
HETATM   34  O10 UNL     1      -1.802  -2.161  -9.277  1.00  0.00           O  
HETATM   35  C25 UNL     1      -2.696  -0.120  -7.707  1.00  0.00           C  
HETATM   36  O11 UNL     1      -3.471  -0.558  -6.648  1.00  0.00           O  
HETATM   37  C26 UNL     1      -2.681   1.375  -7.760  1.00  0.00           C  
HETATM   38  O12 UNL     1      -2.045   1.870  -8.886  1.00  0.00           O  
HETATM   39  C27 UNL     1      -2.070   1.899  -6.481  1.00  0.00           C  
HETATM   40  O13 UNL     1      -3.006   2.163  -5.516  1.00  0.00           O  
HETATM   41  C28 UNL     1      -0.677   0.031  -3.185  1.00  0.00           C  
HETATM   42  C29 UNL     1      -0.529  -0.379  -1.835  1.00  0.00           C  
HETATM   43  O14 UNL     1      -1.242  -1.445  -1.410  1.00  0.00           O  
HETATM   44  C30 UNL     1       0.330   0.312  -1.013  1.00  0.00           C  
HETATM   45  C31 UNL     1       0.505  -0.027   0.301  1.00  0.00           C  
HETATM   46  O15 UNL     1      -0.082  -0.973   0.829  1.00  0.00           O  
HETATM   47  C32 UNL     1       0.712   1.639   4.402  1.00  0.00           C  
HETATM   48  O16 UNL     1       1.217   2.787   3.947  1.00  0.00           O  
HETATM   49  C33 UNL     1       0.396   3.920   4.061  1.00  0.00           C  
HETATM   50  O17 UNL     1       0.114   4.258   2.731  1.00  0.00           O  
HETATM   51  C34 UNL     1      -0.586   5.428   2.601  1.00  0.00           C  
HETATM   52  C35 UNL     1      -0.805   5.631   1.104  1.00  0.00           C  
HETATM   53  O18 UNL     1      -1.512   6.805   0.839  1.00  0.00           O  
HETATM   54  C36 UNL     1       0.317   6.562   3.114  1.00  0.00           C  
HETATM   55  O19 UNL     1      -0.256   7.782   2.844  1.00  0.00           O  
HETATM   56  C37 UNL     1       0.449   6.327   4.594  1.00  0.00           C  
HETATM   57  O20 UNL     1       1.164   7.353   5.211  1.00  0.00           O  
HETATM   58  C38 UNL     1       1.092   4.975   4.838  1.00  0.00           C  
HETATM   59  O21 UNL     1       0.883   4.722   6.216  1.00  0.00           O  
HETATM   60  C39 UNL     1       1.523   0.979   5.459  1.00  0.00           C  
HETATM   61  O22 UNL     1       1.752   1.801   6.553  1.00  0.00           O  
HETATM   62  C40 UNL     1       0.813  -0.265   5.956  1.00  0.00           C  
HETATM   63  O23 UNL     1       1.573  -0.909   6.914  1.00  0.00           O  
HETATM   64  C41 UNL     1      -3.318  -4.686  -0.911  1.00  0.00           C  
HETATM   65  C42 UNL     1      -3.618  -5.672  -1.842  1.00  0.00           C  
HETATM   66  O24 UNL     1      -4.156  -5.391  -3.102  1.00  0.00           O  
HETATM   67  C43 UNL     1      -4.396  -4.047  -3.440  1.00  0.00           C  
HETATM   68  C44 UNL     1      -3.383  -6.991  -1.535  1.00  0.00           C  
HETATM   69  O25 UNL     1      -3.662  -8.000  -2.413  1.00  0.00           O  
HETATM   70  H1  UNL     1      -1.385  -9.732   1.151  1.00  0.00           H  
HETATM   71  H2  UNL     1      -3.137 -10.260   1.134  1.00  0.00           H  
HETATM   72  H3  UNL     1      -2.105 -10.523  -0.273  1.00  0.00           H  
HETATM   73  H4  UNL     1      -2.135  -6.597   1.562  1.00  0.00           H  
HETATM   74  H5  UNL     1      -2.842  -2.922   1.006  1.00  0.00           H  
HETATM   75  H6  UNL     1      -1.391  -5.035   2.566  1.00  0.00           H  
HETATM   76  H7  UNL     1      -1.127  -1.805   5.847  1.00  0.00           H  
HETATM   77  H8  UNL     1       0.316  -2.820   6.091  1.00  0.00           H  
HETATM   78  H9  UNL     1       1.562  -1.545   4.389  1.00  0.00           H  
HETATM   79  H10 UNL     1      -0.389   1.151   2.684  1.00  0.00           H  
HETATM   80  H11 UNL     1       2.835   4.111  -0.155  1.00  0.00           H  
HETATM   81  H12 UNL     1       4.616   5.536   0.894  1.00  0.00           H  
HETATM   82  H13 UNL     1       6.951   4.821   2.713  1.00  0.00           H  
HETATM   83  H14 UNL     1       5.172   2.660   3.886  1.00  0.00           H  
HETATM   84  H15 UNL     1       3.447   1.234   2.878  1.00  0.00           H  
HETATM   85  H16 UNL     1       1.409   2.601  -3.256  1.00  0.00           H  
HETATM   86  H17 UNL     1      -1.621   0.131  -5.461  1.00  0.00           H  
HETATM   87  H18 UNL     1      -1.328  -1.491  -6.840  1.00  0.00           H  
HETATM   88  H19 UNL     1      -0.547  -0.558  -9.657  1.00  0.00           H  
HETATM   89  H20 UNL     1       0.093  -1.898  -8.620  1.00  0.00           H  
HETATM   90  H21 UNL     1      -2.365  -2.433  -8.500  1.00  0.00           H  
HETATM   91  H22 UNL     1      -3.093  -0.474  -8.684  1.00  0.00           H  
HETATM   92  H23 UNL     1      -4.205  -1.108  -7.016  1.00  0.00           H  
HETATM   93  H24 UNL     1      -3.735   1.732  -7.791  1.00  0.00           H  
HETATM   94  H25 UNL     1      -2.561   2.572  -9.304  1.00  0.00           H  
HETATM   95  H26 UNL     1      -1.527   2.835  -6.726  1.00  0.00           H  
HETATM   96  H27 UNL     1      -3.681   1.441  -5.455  1.00  0.00           H  
HETATM   97  H28 UNL     1      -1.361  -0.560  -3.767  1.00  0.00           H  
HETATM   98  H29 UNL     1      -1.322  -1.922  -0.600  1.00  0.00           H  
HETATM   99  H30 UNL     1      -0.309   1.883   4.891  1.00  0.00           H  
HETATM  100  H31 UNL     1      -0.557   3.665   4.531  1.00  0.00           H  
HETATM  101  H32 UNL     1      -1.525   5.397   3.160  1.00  0.00           H  
HETATM  102  H33 UNL     1       0.196   5.700   0.620  1.00  0.00           H  
HETATM  103  H34 UNL     1      -1.312   4.769   0.671  1.00  0.00           H  
HETATM  104  H35 UNL     1      -1.349   7.065  -0.116  1.00  0.00           H  
HETATM  105  H36 UNL     1       1.296   6.410   2.649  1.00  0.00           H  
HETATM  106  H37 UNL     1       0.315   8.239   2.179  1.00  0.00           H  
HETATM  107  H38 UNL     1      -0.570   6.278   5.020  1.00  0.00           H  
HETATM  108  H39 UNL     1       2.087   7.437   4.884  1.00  0.00           H  
HETATM  109  H40 UNL     1       2.194   5.000   4.711  1.00  0.00           H  
HETATM  110  H41 UNL     1       1.274   5.455   6.755  1.00  0.00           H  
HETATM  111  H42 UNL     1       2.488   0.632   5.036  1.00  0.00           H  
HETATM  112  H43 UNL     1       1.646   1.330   7.411  1.00  0.00           H  
HETATM  113  H44 UNL     1      -0.194   0.018   6.333  1.00  0.00           H  
HETATM  114  H45 UNL     1       0.999  -1.496   7.491  1.00  0.00           H  
HETATM  115  H46 UNL     1      -3.517  -3.665  -1.156  1.00  0.00           H  
HETATM  116  H47 UNL     1      -3.623  -3.342  -3.093  1.00  0.00           H  
HETATM  117  H48 UNL     1      -5.389  -3.676  -3.056  1.00  0.00           H  
HETATM  118  H49 UNL     1      -4.432  -3.903  -4.556  1.00  0.00           H  
HETATM  119  H50 UNL     1      -4.040  -7.894  -3.320  1.00  0.00           H  
CONECT    1    2   70   71   72
CONECT    2    3
CONECT    3    4    4   68
CONECT    4    5   73
CONECT    5    6   64   64
CONECT    6    7    7   74
CONECT    7    8   75
CONECT    8    9    9   10
CONECT   10   11
CONECT   11   12   76   77
CONECT   12   13   62   78
CONECT   13   14
CONECT   14   15   47   79
CONECT   15   16
CONECT   16   17   17   45
CONECT   17   18   25
CONECT   18   19   19   24
CONECT   19   20   80
CONECT   20   21   21   81
CONECT   21   22   23
CONECT   22   82
CONECT   23   24   24   83
CONECT   24   84
CONECT   25   26
CONECT   26   27   27   44
CONECT   27   28   85
CONECT   28   29   41   41
CONECT   29   30
CONECT   30   31   39   86
CONECT   31   32
CONECT   32   33   35   87
CONECT   33   34   88   89
CONECT   34   90
CONECT   35   36   37   91
CONECT   36   92
CONECT   37   38   39   93
CONECT   38   94
CONECT   39   40   95
CONECT   40   96
CONECT   41   42   97
CONECT   42   43   44   44
CONECT   43   98
CONECT   44   45
CONECT   45   46   46
CONECT   47   48   60   99
CONECT   48   49
CONECT   49   50   58  100
CONECT   50   51
CONECT   51   52   54  101
CONECT   52   53  102  103
CONECT   53  104
CONECT   54   55   56  105
CONECT   55  106
CONECT   56   57   58  107
CONECT   57  108
CONECT   58   59  109
CONECT   59  110
CONECT   60   61   62  111
CONECT   61  112
CONECT   62   63  113
CONECT   63  114
CONECT   64   65  115
CONECT   65   66   68   68
CONECT   66   67
CONECT   67  116  117  118
CONECT   68   69
CONECT   69  119
END

HMDB0029267
     RDKit          3D
Kaempferol 3-O-sinapoyl-sophoroside 7-O-glucoside
119125  0  0  0  0  0  0  0  0999 V2000
   -2.3274   -9.7577    0.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6229   -8.5805    0.0141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8404   -7.3624   -0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5516   -6.2947    0.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7840   -5.0167    0.3168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4830   -3.9181    1.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7794   -4.0558    2.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4788   -2.9632    3.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9742   -1.8410    3.0106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6898   -3.1630    4.3238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2793   -2.2967    5.3012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5713   -1.1604    4.7410 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1429   -0.4908    3.8189 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4031    0.6745    3.2835 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4590    0.3162    2.4251 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3836    0.7141    1.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0388    1.7347    0.5427 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9960    2.5495    1.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3720    3.7958    0.7503 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3398    4.5868    1.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0046    4.1845    2.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9893    4.9742    3.0418 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6550    2.9747    2.9922 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6624    2.1653    2.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399    2.0451   -0.7592 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8692    1.7743   -2.8656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    1.0898   -3.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8017   -2.1614   -9.2771 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4707   -0.5582   -6.6477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6810    1.3755   -7.7601 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0450    1.8704   -8.8865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0698    1.8991   -6.4807 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0063    2.1627   -5.5164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6773    0.0309   -3.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5294   -0.3785   -1.8351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2425   -1.4446   -1.4099 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3303    0.3125   -1.0133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5049   -0.0274    0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0816   -0.9729    0.8285 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7120    1.6394    4.4024 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2172    2.7873    3.9467 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3956    3.9199    4.0607 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1145    4.2584    2.7312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5862    5.4280    2.6011 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8050    5.6312    1.1036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5116    6.8054    0.8387 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3167    6.5616    3.1143 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.4494    6.3271    4.5943 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1638    7.3534    5.2111 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0918    4.9751    4.8379 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8834    4.7223    6.2158 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5227    0.9793    5.4593 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7518    1.8015    6.5534 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5733   -0.9095    6.9140 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
[(2R,3S,4S,5R,6R)-3,4-Dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methyl 3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid	HMDB

Chemical Formula

C₄₄H₅₀O₂₅

Average Molecular Weight

978.8528

Monoisotopic Molecular Weight

978.26411715

IUPAC Name

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

Traditional Name

[(2R,3S,4S,5R,6R)-3,4-dihydroxy-6-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}chromen-3-yl]oxy}-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]methyl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate

CAS Registry Number

Not Available

SMILES

COC1=CC(\C=C\C(=O)OC[C@H]2O[C@H](OC3=C(OC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)=CC(OC)=C1O

InChI Identifier

InChI=1S/C44H50O25/c1-60-22-9-16(10-23(61-2)29(22)50)3-8-27(49)62-15-26-32(53)36(57)41(69-43-38(59)35(56)31(52)25(14-46)66-43)44(67-26)68-40-33(54)28-20(48)11-19(63-42-37(58)34(55)30(51)24(13-45)65-42)12-21(28)64-39(40)17-4-6-18(47)7-5-17/h3-12,24-26,30-32,34-38,41-48,50-53,55-59H,13-15H2,1-2H3/b8-3+/t24-,25-,26-,30-,31-,32-,34+,35+,36+,37-,38-,41-,42-,43+,44-/m1/s1

InChI Key

BKNOQASHVWHHNO-ZMOSUBDASA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid 3-o-p-coumaroyl glycosides. These are flavonoid 3-O-glycosides where the carbohydrate moiety is esterified with a p-coumaric acid. P-coumaric acid is an organic derivative of cinnamic acid, that carries a hydroxyl group at the 4-position of the benzene ring.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid 3-O-p-coumaroyl glycosides

Alternative Parents

Substituents

Flavonoid 3-o-6-p-coumaroyl-glycoside
Flavonoid-3-o-glycoside
Flavonoid-7-o-glycoside
Hydroxyflavonoid
4'-hydroxyflavonoid
5-hydroxyflavonoid
Flavone
Phenolic glycoside
Cinnamic acid ester
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
O-glycosyl compound
Disaccharide
Chromone
Glycosyl compound
M-dimethoxybenzene
Dimethoxybenzene
1-benzopyran
Benzopyran
Methoxyphenol
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Styrene
Pyranone
Fatty acid ester
Phenol
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
1-hydroxy-4-unsubstituted benzenoid
Monocyclic benzene moiety
Oxane
Pyran
Fatty acyl
Benzenoid
Heteroaromatic compound
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Secondary alcohol
Carboxylic acid ester
Ether
Monocarboxylic acid or derivatives
Acetal
Polyol
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Alcohol
Carbonyl group
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organic oxide
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0029267)
Cytoplasm (HMDB: HMDB0029267)

Source

Endogenous

Endogenous (HMDB: HMDB0029267)

Plant

Plant (HMDB: HMDB0029267)

Exogenous

Food

Food (HMDB: HMDB0029267)

Exogenous (HMDB: HMDB0029267)

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
Water Solubility	1.56 g/L	ALOGPS
logP	0.76	ALOGPS
logP	-1.5	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	8.07	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	24	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	389.43 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	226.33 m³·mol⁻¹	ChemAxon
Polarizability	92.8 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	287.508	30932474
DeepCCS	[M-H]-	285.784	30932474
DeepCCS	[M-2H]-	319.816	30932474
DeepCCS	[M+Na]+	293.837	30932474
AllCCS	[M+H]+	282.9	32859911
AllCCS	[M+H-H2O]+	283.4	32859911
AllCCS	[M+NH4]+	282.3	32859911
AllCCS	[M+Na]+	282.1	32859911
AllCCS	[M-H]-	276.0	32859911
AllCCS	[M+Na-2H]-	281.4	32859911
AllCCS	[M+HCOO]-	287.3	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	4.18 minutes	32390414
Predicted by Siyang on May 30, 2022	13.3991 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	5.48 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	273.7 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2511.2 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	208.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	153.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	206.1 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	109.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	404.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	463.6 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	888.9 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	883.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	495.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1352.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	314.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	331.6 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	461.0 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	473.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	207.8 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

346

FooDB ID

FDB000184

KNApSAcK ID

Not Available

Chemspider ID

30776754

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131750836

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

Neveu V, Perez-Jimenez J, Vos F, Crespy V, du Chaffaut L, Mennen L, Knox C, Eisner R, Cruz J, Wishart D, Scalbert A: Phenol-Explorer: an online comprehensive database on polyphenol contents in foods. Database (Oxford). 2010;2010:bap024. doi: 10.1093/database/bap024. Epub 2010 Jan 8. [PubMed:20428313 ]

Showing metabocard for Kaempferol 3-O-sinapoyl-sophoroside 7-O-glucoside (HMDB0029267)

MOL for HMDB0029267 (Kaempferol 3-O-sinapoyl-sophoroside 7-O-glucoside)

3D MOL for HMDB0029267 (Kaempferol 3-O-sinapoyl-sophoroside 7-O-glucoside)

3D SDF for HMDB0029267 (Kaempferol 3-O-sinapoyl-sophoroside 7-O-glucoside)

3D-SDF for HMDB0029267 (Kaempferol 3-O-sinapoyl-sophoroside 7-O-glucoside)

PDB for HMDB0029267 (Kaempferol 3-O-sinapoyl-sophoroside 7-O-glucoside)

3D PDB for HMDB0029267 (Kaempferol 3-O-sinapoyl-sophoroside 7-O-glucoside)

SMILES for HMDB0029267 (Kaempferol 3-O-sinapoyl-sophoroside 7-O-glucoside)

INCHI for HMDB0029267 (Kaempferol 3-O-sinapoyl-sophoroside 7-O-glucoside)

Structure for HMDB0029267 (Kaempferol 3-O-sinapoyl-sophoroside 7-O-glucoside)

3D Structure for HMDB0029267 (Kaempferol 3-O-sinapoyl-sophoroside 7-O-glucoside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices