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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:41:25 UTC

Update Date

2022-03-07 02:55:19 UTC

HMDB ID

HMDB0037440

Secondary Accession Numbers

HMDB37440

Metabolite Identification

Common Name

Kaempferol 3-(2'''-sinapoylsophoroside) 7-glucoside

Description

Kaempferol 3-(2'''-sinapoylsophoroside) 7-glucoside belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position. Kaempferol 3-(2'''-sinapoylsophoroside) 7-glucoside has been detected, but not quantified in, brassicas. This could make kaempferol 3-(2'''-sinapoylsophoroside) 7-glucoside a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Kaempferol 3-(2'''-sinapoylsophoroside) 7-glucoside.

Structure

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


  Mrv0541 02241208162D          

 69 75  0  0  0  0            999 V2000
   -3.2124    0.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2124   -0.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4988   -1.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867   -0.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7867    0.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4988    0.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0731   -1.0283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3609   -0.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3609    0.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0731    0.6202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0731    1.4451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3540   -1.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3540   -1.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0676   -2.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7797   -1.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7797   -1.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0676   -0.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4988    1.4451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9273   -1.0283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6423   -0.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6423    0.2091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3572    0.6216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0722    0.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0722   -0.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3572   -1.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3540    0.6216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4947   -2.2657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3572   -1.8533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7872   -1.0283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7872    0.6216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3572    1.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0722    1.8589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3540    1.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0704    1.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0704    2.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3540    3.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3637    2.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3637    1.8589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7839    1.4465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7853    3.0977    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3540    3.9240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0786    3.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7935    2.6852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4989    1.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138    1.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9274    1.8589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9274    2.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138    3.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4989    2.6825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138    0.6216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6424    1.4465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6410    3.0949    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138    3.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4989    4.3309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9288    0.2091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9288   -0.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6438    0.6216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6438   -1.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6438   -1.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9288   -2.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9288   -3.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6438   -3.5059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3573   -3.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3573   -2.2671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6438   -4.3309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0722   -3.5059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7872   -3.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2138   -3.5059    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4989   -3.0935    0.0000 C   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
  2 19  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 31  1  0  0  0  0
 23 24  1  0  0  0  0
 23 30  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  1  0  0  0  0
 25 28  1  0  0  0  0
 26 33  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 33 38  1  0  0  0  0
 34 35  1  0  0  0  0
 34 39  1  0  0  0  0
 35 36  1  0  0  0  0
 35 40  1  0  0  0  0
 36 37  1  0  0  0  0
 36 41  1  0  0  0  0
 37 38  1  0  0  0  0
 37 42  1  0  0  0  0
 39 44  1  0  0  0  0
 42 43  1  0  0  0  0
 44 45  1  0  0  0  0
 44 49  1  0  0  0  0
 45 46  1  0  0  0  0
 45 50  1  0  0  0  0
 46 47  1  0  0  0  0
 46 51  1  0  0  0  0
 47 48  1  0  0  0  0
 47 52  1  0  0  0  0
 48 49  1  0  0  0  0
 48 53  1  0  0  0  0
 50 55  1  0  0  0  0
 53 54  1  0  0  0  0
 55 56  1  0  0  0  0
 55 57  2  0  0  0  0
 56 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 59 64  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 61 68  1  0  0  0  0
 62 63  1  0  0  0  0
 62 65  1  0  0  0  0
 63 64  2  0  0  0  0
 63 66  1  0  0  0  0
 66 67  1  0  0  0  0
 68 69  1  0  0  0  0
M  END

HMDB0037440
     RDKit          3D
Kaempferol 3-(2'''-sinapoylsophoroside) 7-glucoside
119125  0  0  0  0  0  0  0  0999 V2000
   12.0861   -4.1827   -0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4261   -3.1242   -1.4247 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6683   -1.9998   -1.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4729   -1.8636   -0.9827 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6233   -0.7795   -1.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4012   -0.7008   -0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5043    0.2581   -0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3169    0.2123    0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1703   -0.7348    1.1665 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2955    1.1556    0.3433 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1732    1.1071    1.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9116    1.0258    0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7939    0.8786    1.1567 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9847   -0.2022    0.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4749    0.1093    1.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0857    0.7194   -0.0713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4249    0.3645   -0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4235    1.1273    0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3169    2.3749    0.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1805    3.1111    0.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190    4.2969    1.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2044    4.7880    2.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1474    5.9634    3.1006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3962    4.0565    2.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4301    2.8928    1.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6695    0.6825   -0.0801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9366   -0.4186   -0.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2889   -0.7862   -0.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6262   -1.9374   -1.5539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8979   -2.3768   -1.7814 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0725   -1.7136   -1.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9008   -1.6479   -2.4842 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0850   -2.2995   -2.4913 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0077   -3.7334   -2.9985 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5327   -3.7543   -4.3321 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9223   -2.2008   -1.2436 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7188   -3.3560   -1.2010 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0957   -2.0497    0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2968   -0.7746    0.5404 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6375   -2.3240   -0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2842   -3.6554    0.0072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5778   -2.7146   -2.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2418   -2.3818   -1.8517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2098   -3.1907   -2.3352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9345   -1.2262   -1.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6282   -0.8432   -0.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6512   -1.5225   -1.3959 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6783    0.7944    2.2458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3201    0.1372    3.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3050   -0.9502    3.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5600   -0.3595    3.8846 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0893   -0.4514    3.3091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4175   -1.1064    4.4741 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2078   -1.2523    2.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4040   -1.8900    1.8896 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7815    2.1355   -0.4957 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7869    3.3242    0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8304    4.2517   -0.4074 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8632    5.4732    0.2737 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9676    3.2072    1.6782 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2669    4.5202    2.1196 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1041    2.3342    2.0724 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9840    1.9858    3.4088 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0498    0.2064   -1.9916 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2410    0.1035   -2.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6978    1.0736   -3.5535 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0055    2.2589   -3.8419 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0721   -1.0089   -2.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2763   -1.1084   -3.1946 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0124   -4.8121   -0.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2835   -4.8252   -0.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8395   -3.8775    0.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1577   -2.6561   -0.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1950   -1.5054    0.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6734    1.0628   -1.1678 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1596    0.2244    1.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9694    0.1597   -0.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2879   -0.7533    0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0237   -0.8683    1.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2697    2.8329    0.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1766    4.8641    1.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3397    6.8892    2.7359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2443    4.4514    2.8014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3483    2.3271    1.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0351   -0.1336   -0.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7942   -0.6509   -1.1552 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7034   -1.7802   -3.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241208162D          

 69 75  0  0  0  0            999 V2000
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 68 69  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037440

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC(\C=C\C(=O)OC2C(OC3C(OC4=C(OC5=CC(OC6OC(CO)C(O)C(O)C6O)=CC(O)=C5C4=O)C4=CC=C(O)C=C4)OC(CO)C(O)C3O)OC(CO)C(O)C2O)=CC(OC)=C1O

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

> <INCHI_KEY>
YXXQWPJFPHUNRF-FPYGCLRLSA-N

> <FORMULA>
C44H50O25

> <MOLECULAR_WEIGHT>
978.8528

> <EXACT_MASS>
978.26411715

> <JCHEM_ACCEPTOR_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
93.53854787161194

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.76

> <JCHEM_LOGP>
-1.465190848333332

> <ALOGPS_LOGS>
-2.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.657758570913938

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.07465636367572

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6491073616397616

> <JCHEM_POLAR_SURFACE_AREA>
389.43000000000006

> <JCHEM_REFRACTIVITY>
226.3273

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.81e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0037440
     RDKit          3D
Kaempferol 3-(2'''-sinapoylsophoroside) 7-glucoside
119125  0  0  0  0  0  0  0  0999 V2000
   12.0861   -4.1827   -0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4261   -3.1242   -1.4247 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6683   -1.9998   -1.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4729   -1.8636   -0.9827 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6233   -0.7795   -1.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4012   -0.7008   -0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5043    0.2581   -0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3169    0.2123    0.3606 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                                  
HETATM    1  C   UNK     0      -5.996   0.390   0.000  0.00  0.00           C+0
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HETATM   55  C   UNK     0       7.334   0.390   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       7.334  -1.150   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       8.668   1.160   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0       8.668  -1.919   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       8.668  -3.459   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       7.334  -4.232   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       7.334  -5.775   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       8.668  -6.544   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      10.000  -5.775   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      10.000  -4.232   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0       8.668  -8.084   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      11.335  -6.544   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0      12.669  -5.775   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0       5.999  -6.544   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0       4.665  -5.775   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    7                                                  
CONECT    5    4    6   10                                                  
CONECT    6    1    5   18                                                  
CONECT    7    4    8                                                       
CONECT    8    7    9   12                                                  
CONECT    9    8   10   26                                                  
CONECT   10    5    9   11                                                  
CONECT   11   10                                                            
CONECT   12    8   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   27                                                  
CONECT   16   15   17                                                       
CONECT   17   12   16                                                       
CONECT   18    6                                                            
CONECT   19    2   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   31                                                  
CONECT   23   22   24   30                                                  
CONECT   24   23   25   29                                                  
CONECT   25   20   24   28                                                  
CONECT   26    9   33                                                       
CONECT   27   15                                                            
CONECT   28   25                                                            
CONECT   29   24                                                            
CONECT   30   23                                                            
CONECT   31   22   32                                                       
CONECT   32   31                                                            
CONECT   33   26   34   38                                                  
CONECT   34   33   35   39                                                  
CONECT   35   34   36   40                                                  
CONECT   36   35   37   41                                                  
CONECT   37   36   38   42                                                  
CONECT   38   33   37                                                       
CONECT   39   34   44                                                       
CONECT   40   35                                                            
CONECT   41   36                                                            
CONECT   42   37   43                                                       
CONECT   43   42                                                            
CONECT   44   39   45   49                                                  
CONECT   45   44   46   50                                                  
CONECT   46   45   47   51                                                  
CONECT   47   46   48   52                                                  
CONECT   48   47   49   53                                                  
CONECT   49   44   48                                                       
CONECT   50   45   55                                                       
CONECT   51   46                                                            
CONECT   52   47                                                            
CONECT   53   48   54                                                       
CONECT   54   53                                                            
CONECT   55   50   56   57                                                  
CONECT   56   55   58                                                       
CONECT   57   55                                                            
CONECT   58   56   59                                                       
CONECT   59   58   60   64                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62   68                                                  
CONECT   62   61   63   65                                                  
CONECT   63   62   64   66                                                  
CONECT   64   59   63                                                       
CONECT   65   62                                                            
CONECT   66   63   67                                                       
CONECT   67   66                                                            
CONECT   68   61   69                                                       
CONECT   69   68                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  150    0
END

COMPND    HMDB0037440
HETATM    1  C1  UNL     1      12.086  -4.183  -0.566  1.00  0.00           C  
HETATM    2  O1  UNL     1      12.426  -3.124  -1.425  1.00  0.00           O  
HETATM    3  C2  UNL     1      11.668  -2.000  -1.644  1.00  0.00           C  
HETATM    4  C3  UNL     1      10.473  -1.864  -0.983  1.00  0.00           C  
HETATM    5  C4  UNL     1       9.623  -0.780  -1.119  1.00  0.00           C  
HETATM    6  C5  UNL     1       8.401  -0.701  -0.366  1.00  0.00           C  
HETATM    7  C6  UNL     1       7.504   0.258  -0.467  1.00  0.00           C  
HETATM    8  C7  UNL     1       6.317   0.212   0.361  1.00  0.00           C  
HETATM    9  O2  UNL     1       6.170  -0.735   1.166  1.00  0.00           O  
HETATM   10  O3  UNL     1       5.295   1.156   0.343  1.00  0.00           O  
HETATM   11  C8  UNL     1       4.173   1.107   1.166  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.912   1.026   0.356  1.00  0.00           C  
HETATM   13  O4  UNL     1       1.794   0.879   1.157  1.00  0.00           O  
HETATM   14  C10 UNL     1       0.985  -0.202   0.909  1.00  0.00           C  
HETATM   15  C11 UNL     1      -0.475   0.109   1.042  1.00  0.00           C  
HETATM   16  O5  UNL     1      -1.086   0.719  -0.071  1.00  0.00           O  
HETATM   17  C12 UNL     1      -2.425   0.364  -0.289  1.00  0.00           C  
HETATM   18  C13 UNL     1      -3.424   1.127   0.160  1.00  0.00           C  
HETATM   19  C14 UNL     1      -3.317   2.375   0.871  1.00  0.00           C  
HETATM   20  C15 UNL     1      -2.180   3.111   0.977  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.119   4.297   1.712  1.00  0.00           C  
HETATM   22  C17 UNL     1      -3.204   4.788   2.369  1.00  0.00           C  
HETATM   23  O6  UNL     1      -3.147   5.963   3.101  1.00  0.00           O  
HETATM   24  C18 UNL     1      -4.396   4.056   2.282  1.00  0.00           C  
HETATM   25  C19 UNL     1      -4.430   2.893   1.554  1.00  0.00           C  
HETATM   26  O7  UNL     1      -4.670   0.682  -0.080  1.00  0.00           O  
HETATM   27  C20 UNL     1      -4.937  -0.419  -0.712  1.00  0.00           C  
HETATM   28  C21 UNL     1      -6.289  -0.786  -0.899  1.00  0.00           C  
HETATM   29  C22 UNL     1      -6.626  -1.937  -1.554  1.00  0.00           C  
HETATM   30  O8  UNL     1      -7.898  -2.377  -1.781  1.00  0.00           O  
HETATM   31  C23 UNL     1      -9.072  -1.714  -1.427  1.00  0.00           C  
HETATM   32  O9  UNL     1      -9.901  -1.648  -2.484  1.00  0.00           O  
HETATM   33  C24 UNL     1     -11.085  -2.299  -2.491  1.00  0.00           C  
HETATM   34  C25 UNL     1     -11.008  -3.733  -2.999  1.00  0.00           C  
HETATM   35  O10 UNL     1     -10.533  -3.754  -4.332  1.00  0.00           O  
HETATM   36  C26 UNL     1     -11.922  -2.201  -1.244  1.00  0.00           C  
HETATM   37  O11 UNL     1     -12.719  -3.356  -1.201  1.00  0.00           O  
HETATM   38  C27 UNL     1     -11.096  -2.050   0.006  1.00  0.00           C  
HETATM   39  O12 UNL     1     -11.297  -0.775   0.540  1.00  0.00           O  
HETATM   40  C28 UNL     1      -9.638  -2.324  -0.173  1.00  0.00           C  
HETATM   41  O13 UNL     1      -9.284  -3.655   0.007  1.00  0.00           O  
HETATM   42  C29 UNL     1      -5.578  -2.715  -2.019  1.00  0.00           C  
HETATM   43  C30 UNL     1      -4.242  -2.382  -1.852  1.00  0.00           C  
HETATM   44  O14 UNL     1      -3.210  -3.191  -2.335  1.00  0.00           O  
HETATM   45  C31 UNL     1      -3.934  -1.226  -1.193  1.00  0.00           C  
HETATM   46  C32 UNL     1      -2.628  -0.843  -0.988  1.00  0.00           C  
HETATM   47  O15 UNL     1      -1.651  -1.523  -1.396  1.00  0.00           O  
HETATM   48  O16 UNL     1      -0.678   0.794   2.246  1.00  0.00           O  
HETATM   49  C33 UNL     1      -0.320   0.137   3.377  1.00  0.00           C  
HETATM   50  C34 UNL     1      -1.305  -0.950   3.713  1.00  0.00           C  
HETATM   51  O17 UNL     1      -2.560  -0.359   3.885  1.00  0.00           O  
HETATM   52  C35 UNL     1       1.089  -0.451   3.309  1.00  0.00           C  
HETATM   53  O18 UNL     1       1.418  -1.106   4.474  1.00  0.00           O  
HETATM   54  C36 UNL     1       1.208  -1.252   2.062  1.00  0.00           C  
HETATM   55  O19 UNL     1       2.404  -1.890   1.890  1.00  0.00           O  
HETATM   56  O20 UNL     1       2.782   2.135  -0.496  1.00  0.00           O  
HETATM   57  C37 UNL     1       2.787   3.324   0.184  1.00  0.00           C  
HETATM   58  C38 UNL     1       3.830   4.252  -0.407  1.00  0.00           C  
HETATM   59  O21 UNL     1       3.863   5.473   0.274  1.00  0.00           O  
HETATM   60  C39 UNL     1       2.968   3.207   1.678  1.00  0.00           C  
HETATM   61  O22 UNL     1       3.267   4.520   2.120  1.00  0.00           O  
HETATM   62  C40 UNL     1       4.104   2.334   2.072  1.00  0.00           C  
HETATM   63  O23 UNL     1       3.984   1.986   3.409  1.00  0.00           O  
HETATM   64  C41 UNL     1      10.050   0.206  -1.992  1.00  0.00           C  
HETATM   65  C42 UNL     1      11.241   0.104  -2.672  1.00  0.00           C  
HETATM   66  O24 UNL     1      11.698   1.074  -3.554  1.00  0.00           O  
HETATM   67  C43 UNL     1      11.006   2.259  -3.842  1.00  0.00           C  
HETATM   68  C44 UNL     1      12.072  -1.009  -2.506  1.00  0.00           C  
HETATM   69  O25 UNL     1      13.276  -1.108  -3.195  1.00  0.00           O  
HETATM   70  H1  UNL     1      13.012  -4.812  -0.477  1.00  0.00           H  
HETATM   71  H2  UNL     1      11.283  -4.825  -0.993  1.00  0.00           H  
HETATM   72  H3  UNL     1      11.840  -3.878   0.465  1.00  0.00           H  
HETATM   73  H4  UNL     1      10.158  -2.656  -0.298  1.00  0.00           H  
HETATM   74  H5  UNL     1       8.195  -1.505   0.358  1.00  0.00           H  
HETATM   75  H6  UNL     1       7.673   1.063  -1.168  1.00  0.00           H  
HETATM   76  H7  UNL     1       4.160   0.224   1.857  1.00  0.00           H  
HETATM   77  H8  UNL     1       2.969   0.160  -0.321  1.00  0.00           H  
HETATM   78  H9  UNL     1       1.288  -0.753   0.020  1.00  0.00           H  
HETATM   79  H10 UNL     1      -1.024  -0.868   1.214  1.00  0.00           H  
HETATM   80  H11 UNL     1      -1.270   2.833   0.496  1.00  0.00           H  
HETATM   81  H12 UNL     1      -1.177   4.864   1.770  1.00  0.00           H  
HETATM   82  H13 UNL     1      -3.340   6.889   2.736  1.00  0.00           H  
HETATM   83  H14 UNL     1      -5.244   4.451   2.801  1.00  0.00           H  
HETATM   84  H15 UNL     1      -5.348   2.327   1.490  1.00  0.00           H  
HETATM   85  H16 UNL     1      -7.035  -0.134  -0.511  1.00  0.00           H  
HETATM   86  H17 UNL     1      -8.794  -0.651  -1.155  1.00  0.00           H  
HETATM   87  H18 UNL     1     -11.703  -1.780  -3.302  1.00  0.00           H  
HETATM   88  H19 UNL     1     -10.265  -4.307  -2.432  1.00  0.00           H  
HETATM   89  H20 UNL     1     -12.012  -4.199  -3.035  1.00  0.00           H  
HETATM   90  H21 UNL     1      -9.577  -3.971  -4.375  1.00  0.00           H  
HETATM   91  H22 UNL     1     -12.635  -1.361  -1.359  1.00  0.00           H  
HETATM   92  H23 UNL     1     -13.402  -3.318  -0.464  1.00  0.00           H  
HETATM   93  H24 UNL     1     -11.479  -2.788   0.748  1.00  0.00           H  
HETATM   94  H25 UNL     1     -10.795  -0.101  -0.021  1.00  0.00           H  
HETATM   95  H26 UNL     1      -9.135  -1.796   0.694  1.00  0.00           H  
HETATM   96  H27 UNL     1      -8.346  -3.756  -0.266  1.00  0.00           H  
HETATM   97  H28 UNL     1      -5.826  -3.625  -2.537  1.00  0.00           H  
HETATM   98  H29 UNL     1      -3.488  -4.023  -2.814  1.00  0.00           H  
HETATM   99  H30 UNL     1      -0.376   0.861   4.242  1.00  0.00           H  
HETATM  100  H31 UNL     1      -1.055  -1.361   4.732  1.00  0.00           H  
HETATM  101  H32 UNL     1      -1.349  -1.736   2.961  1.00  0.00           H  
HETATM  102  H33 UNL     1      -3.120  -0.496   3.075  1.00  0.00           H  
HETATM  103  H34 UNL     1       1.754   0.446   3.185  1.00  0.00           H  
HETATM  104  H35 UNL     1       0.849  -0.706   5.195  1.00  0.00           H  
HETATM  105  H36 UNL     1       0.383  -1.972   1.938  1.00  0.00           H  
HETATM  106  H37 UNL     1       2.364  -2.386   1.023  1.00  0.00           H  
HETATM  107  H38 UNL     1       1.810   3.823   0.027  1.00  0.00           H  
HETATM  108  H39 UNL     1       3.587   4.518  -1.465  1.00  0.00           H  
HETATM  109  H40 UNL     1       4.813   3.743  -0.424  1.00  0.00           H  
HETATM  110  H41 UNL     1       4.791   5.656   0.502  1.00  0.00           H  
HETATM  111  H42 UNL     1       2.033   2.946   2.191  1.00  0.00           H  
HETATM  112  H43 UNL     1       2.466   4.965   2.513  1.00  0.00           H  
HETATM  113  H44 UNL     1       5.038   2.934   1.998  1.00  0.00           H  
HETATM  114  H45 UNL     1       3.156   2.379   3.779  1.00  0.00           H  
HETATM  115  H46 UNL     1       9.441   1.081  -2.149  1.00  0.00           H  
HETATM  116  H47 UNL     1      11.695   2.977  -4.349  1.00  0.00           H  
HETATM  117  H48 UNL     1      10.194   2.008  -4.549  1.00  0.00           H  
HETATM  118  H49 UNL     1      10.605   2.750  -2.930  1.00  0.00           H  
HETATM  119  H50 UNL     1      13.647  -0.443  -3.836  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   62   76
CONECT   12   13   56   77
CONECT   13   14
CONECT   14   15   54   78
CONECT   15   16   48   79
CONECT   16   17
CONECT   17   18   18   46
CONECT   18   19   26
CONECT   19   20   20   25
CONECT   20   21   80
CONECT   21   22   22   81
CONECT   22   23   24
CONECT   23   82
CONECT   24   25   25   83
CONECT   25   84
CONECT   26   27
CONECT   27   28   28   45
CONECT   28   29   85
CONECT   29   30   42   42
CONECT   30   31
CONECT   31   32   40   86
CONECT   32   33
CONECT   33   34   36   87
CONECT   34   35   88   89
CONECT   35   90
CONECT   36   37   38   91
CONECT   37   92
CONECT   38   39   40   93
CONECT   39   94
CONECT   40   41   95
CONECT   41   96
CONECT   42   43   97
CONECT   43   44   45   45
CONECT   44   98
CONECT   45   46
CONECT   46   47   47
CONECT   48   49
CONECT   49   50   52   99
CONECT   50   51  100  101
CONECT   51  102
CONECT   52   53   54  103
CONECT   53  104
CONECT   54   55  105
CONECT   55  106
CONECT   56   57
CONECT   57   58   60  107
CONECT   58   59  108  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

HMDB0037440
     RDKit          3D
Kaempferol 3-(2'''-sinapoylsophoroside) 7-glucoside
119125  0  0  0  0  0  0  0  0999 V2000
   12.0861   -4.1827   -0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4261   -3.1242   -1.4247 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6683   -1.9998   -1.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4729   -1.8636   -0.9827 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6233   -0.7795   -1.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4012   -0.7008   -0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5043    0.2581   -0.4670 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3169    0.2123    0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1703   -0.7348    1.1665 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2955    1.1556    0.3433 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1732    1.1071    1.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9116    1.0258    0.3557 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7939    0.8786    1.1567 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9847   -0.2022    0.9092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4749    0.1093    1.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0857    0.7194   -0.0713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4249    0.3645   -0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4235    1.1273    0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3169    2.3749    0.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1805    3.1111    0.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1190    4.2969    1.7121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2044    4.7880    2.3692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1474    5.9634    3.1006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3962    4.0565    2.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4301    2.8928    1.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.6375   -2.3240   -0.1734 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2418   -2.3818   -1.8517 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9345   -1.2262   -1.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6282   -0.8432   -0.9880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6512   -1.5225   -1.3959 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
2-[(4,5-Dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4H-chromen-3-yl]oxy}-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl (2E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid	Generator

Chemical Formula

C₄₄H₅₀O₂₅

Average Molecular Weight

978.8528

Monoisotopic Molecular Weight

978.26411715

IUPAC Name

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

Traditional Name

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

CAS Registry Number

61042-11-3

SMILES

COC1=CC(\C=C\C(=O)OC2C(OC3C(OC4=C(OC5=CC(OC6OC(CO)C(O)C(O)C6O)=CC(O)=C5C4=O)C4=CC=C(O)C=C4)OC(CO)C(O)C3O)OC(CO)C(O)C2O)=CC(OC)=C1O

InChI Identifier

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

InChI Key

YXXQWPJFPHUNRF-FPYGCLRLSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as flavonoid-7-o-glycosides. These are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C7-position.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Flavonoids

Sub Class

Flavonoid glycosides

Direct Parent

Flavonoid-7-O-glycosides

Alternative Parents

Substituents

Flavonoid-3-o-glycoside
Flavonoid-7-o-glycoside
4'-hydroxyflavonoid
5-hydroxyflavonoid
Hydroxyflavonoid
Flavone
Phenolic glycoside
Cinnamic acid ester
Cinnamic acid or derivatives
Coumaric acid or derivatives
Hydroxycinnamic acid or derivatives
O-glycosyl compound
Chromone
Glycosyl compound
Disaccharide
Methoxyphenol
Benzopyran
M-dimethoxybenzene
1-benzopyran
Dimethoxybenzene
Methoxybenzene
Phenol ether
Anisole
Phenoxy compound
Styrene
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Fatty acid ester
Phenol
Pyranone
Pyran
Oxane
Monocyclic benzene moiety
Fatty acyl
Benzenoid
Heteroaromatic compound
Enoate ester
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Secondary alcohol
Ether
Acetal
Oxacycle
Polyol
Organoheterocyclic compound
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Primary alcohol
Organic oxide
Carbonyl group
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxygen 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: HMDB0037440)
Cytoplasm (HMDB: HMDB0037440)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0037440)

Source

Exogenous

Food

Food (HMDB: HMDB0037440)

Vegetable

Brassica

Brassicas (FooDB: FOOD00857)

Endogenous

Plant

Plant (HMDB: HMDB0037440)

Not Available

Nutrient (HMDB: HMDB0037440)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	220 - 225 °C	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	1.81 g/L	ALOGPS
logP	0.76	ALOGPS
logP	-1.5	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	8.07	ChemAxon
pKa (Strongest Basic)	-3.6	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	93.54 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]+	310.902	30932474
DeepCCS	[M-H]-	309.007	30932474
DeepCCS	[M-2H]-	343.03	30932474
DeepCCS	[M+Na]+	317.048	30932474
AllCCS	[M+H]+	282.5	32859911
AllCCS	[M+H-H2O]+	283.1	32859911
AllCCS	[M+NH4]+	281.9	32859911
AllCCS	[M+Na]+	281.8	32859911
AllCCS	[M-H]-	276.3	32859911
AllCCS	[M+Na-2H]-	281.7	32859911
AllCCS	[M+HCOO]-	287.6	32859911

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 - Kaempferol 3-(2'''-sinapoylsophoroside) 7-glucoside 10V, Positive-QTOF	splash10-01pn-0040942214-0d13a8d48392e81a56f4	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2'''-sinapoylsophoroside) 7-glucoside 20V, Positive-QTOF	splash10-000b-0260921100-bf53e8f72a2875f1b628	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2'''-sinapoylsophoroside) 7-glucoside 40V, Positive-QTOF	splash10-000b-0470911001-d60052145988bc238bf2	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2'''-sinapoylsophoroside) 7-glucoside 10V, Negative-QTOF	splash10-0adi-0164653539-b74b3bd3047d16563722	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2'''-sinapoylsophoroside) 7-glucoside 20V, Negative-QTOF	splash10-0a4i-0793832126-feeb4c6f1c2dfd09af8d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2'''-sinapoylsophoroside) 7-glucoside 40V, Negative-QTOF	splash10-00dj-1291201010-15f7dc35aba5429ec2e2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2'''-sinapoylsophoroside) 7-glucoside 10V, Positive-QTOF	splash10-016r-0000000094-62116325c972a8c58ee6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2'''-sinapoylsophoroside) 7-glucoside 20V, Positive-QTOF	splash10-014i-0000000091-07f7ff6eb861f816091d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2'''-sinapoylsophoroside) 7-glucoside 40V, Positive-QTOF	splash10-014i-0000000090-e9aee132e7485f252900	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2'''-sinapoylsophoroside) 7-glucoside 10V, Negative-QTOF	splash10-004i-0000000009-91a18b835288b0c6084a	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2'''-sinapoylsophoroside) 7-glucoside 20V, Negative-QTOF	splash10-004i-0000000059-bfa3af2a8e919b2867d7	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Kaempferol 3-(2'''-sinapoylsophoroside) 7-glucoside 40V, Negative-QTOF	splash10-014i-0000000091-040ca7492d63ff6e64ef	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

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

Not Available

FooDB ID

FDB016498

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

131752189

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Kaempferol 3-(2'''-sinapoylsophoroside) 7-glucoside (HMDB0037440)

MOL for HMDB0037440 (Kaempferol 3-(2'''-sinapoylsophoroside) 7-glucoside)

3D MOL for HMDB0037440 (Kaempferol 3-(2'''-sinapoylsophoroside) 7-glucoside)

3D SDF for HMDB0037440 (Kaempferol 3-(2'''-sinapoylsophoroside) 7-glucoside)

3D-SDF for HMDB0037440 (Kaempferol 3-(2'''-sinapoylsophoroside) 7-glucoside)

PDB for HMDB0037440 (Kaempferol 3-(2'''-sinapoylsophoroside) 7-glucoside)

3D PDB for HMDB0037440 (Kaempferol 3-(2'''-sinapoylsophoroside) 7-glucoside)

SMILES for HMDB0037440 (Kaempferol 3-(2'''-sinapoylsophoroside) 7-glucoside)

INCHI for HMDB0037440 (Kaempferol 3-(2'''-sinapoylsophoroside) 7-glucoside)

Structure for HMDB0037440 (Kaempferol 3-(2'''-sinapoylsophoroside) 7-glucoside)

3D Structure for HMDB0037440 (Kaempferol 3-(2'''-sinapoylsophoroside) 7-glucoside)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra

NMR Spectra