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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 02:34:10 UTC

Update Date

2022-03-07 02:56:48 UTC

HMDB ID

HMDB0040950

Secondary Accession Numbers

HMDB40950

Metabolite Identification

Common Name

Capsicoside C3

Description

Capsicoside C3 belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Based on a literature review a small amount of articles have been published on Capsicoside C3.

Structure

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

  Mrv0541 02241211542D          

 61 69  0  0  0  0            999 V2000
    3.9869    0.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2427   -0.3161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7573   -0.9831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2427   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7573   -2.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9722   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2584   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2584   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9722   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0588   -0.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2584   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5434   -3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8298   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1148   -3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6002   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6002   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1148   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8298   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8298   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3138   -3.7126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0288   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7438   -3.7126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4575   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1725   -3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8861   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3138   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0288   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7438   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7438   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4575   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1725   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1725   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4575   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4575    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7438    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7438    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6012   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8861   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8861    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1725    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1725    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6012    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6012    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8861    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8861    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6012    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6012    3.7126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0298    2.8876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3162    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3162    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0298    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0265   -1.3956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0265   -0.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7800   -0.9060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4482   -0.4207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3617    0.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0298    0.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6081    0.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9412    0.2503    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 55  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4 54  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  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 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 29  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 32  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 40  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 42  1  0  0  0  0
 37 38  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 44  1  0  0  0  0
 42 43  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 52  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
 48 51  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 55 61  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 58 60  1  0  0  0  0
 60 61  1  0  0  0  0
M  END

HMDB0040950
     RDKit          3D
Capsicoside C3
131139  0  0  0  0  0  0  0  0999 V2000
  -13.0957    2.8842   -0.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7122    2.2466   -0.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1637    2.4737    0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9647    1.0789    1.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0230    0.3641    0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7183    0.0530   -1.0470 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8751    0.7852   -1.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0182    1.2485   -0.1715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8246    0.5737   -0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9181    1.1280    0.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0240    0.0050    1.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7338   -0.1598    0.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6266    0.5840   -0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1596    0.6093   -0.9944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4713   -0.4765   -0.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9922   -0.5114   -1.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3064   -0.3907    0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0425   -0.5904    0.1598 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8110    0.5217    0.4357 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4511    0.8504   -0.7827 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5588    0.0464   -1.0299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9362    0.2867   -2.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2497    1.5978   -2.7404 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7088    0.3178   -0.0932 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7093    1.0619   -0.6317 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9905    0.5754   -0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4062    0.2005   -1.7868 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8550    1.2843   -2.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3039    0.7335   -3.8766 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3306   -0.1997   -3.7080 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0736    1.9351   -1.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7719    3.2941   -1.7667 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2720    1.3834   -0.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7092    0.0959   -0.4450 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8642   -0.1129    0.2580 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8069   -0.6286   -0.6395 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0427   -0.4993   -0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1878   -1.1604    1.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2973   -0.5582    1.9177 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0127   -0.9750    2.2053 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0656   -1.8846    3.2415 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7487   -1.1485    1.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6046   -1.0467    2.1032 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9445    1.4770    0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5749    2.8149    0.1753 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0971    1.1447    1.0513 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9808    1.2630    2.1050 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8571    0.3439    1.4795 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2416   -1.0099    1.4754 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0694   -1.2198    1.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8886   -2.3223    0.5574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0363   -1.7523   -0.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1388   -2.7198   -1.4666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2696   -1.5950    0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3660   -2.4546   -0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4237   -2.4861    0.9753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9795   -1.1493    1.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6375   -1.3287    2.6880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0237   -0.8296    0.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4169   -0.8620    0.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2088   -2.0491    0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3097    3.3511   -1.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8732    2.1597   -0.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1029    3.7356   -0.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0798    2.6876   -1.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1288    2.8894    0.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7887    3.1170    1.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4154    1.2506    2.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9171    0.5494    1.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7509    0.3684   -0.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1587    0.7077   -2.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4032    0.6852   -1.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4751    2.0418    0.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6250    1.4300    1.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8239    0.2193    2.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9058    0.3170    1.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1144    0.0522   -1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9029    1.6295   -0.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6597    1.4950   -1.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7765    0.3721   -1.7287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8034   -1.4669   -1.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4600    0.6899    0.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1611    1.4195    0.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2372   -1.0126   -0.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0552    0.0092   -3.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7565   -0.4212   -2.7937 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0143    1.9027   -3.6537 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0296   -0.6222    0.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9658   -0.3893    0.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0427    2.0013   -2.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4646    0.1686   -4.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5822    1.5391   -4.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8074   -0.2699   -4.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9625    1.8848   -2.5520 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5547    3.8801   -1.9755 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9857    2.0566    0.0275 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3198    0.8070    0.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2703    0.6044   -0.0127 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7776   -0.9917   -0.7425 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

  Mrv0541 02241211542D          

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 50 51  1  0  0  0  0
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 60 61  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0040950

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3O)C(O)C2O)OC11CCC(C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C44H70O17/c1-19-7-12-44(55-17-19)20(2)30-27(61-44)14-25-23-6-5-21-13-22(8-10-42(21,3)24(23)9-11-43(25,30)4)56-40-35(52)33(50)37(29(16-46)58-40)59-41-36(53)38(32(49)28(15-45)57-41)60-39-34(51)31(48)26(47)18-54-39/h5,19-20,22-41,45-53H,6-18H2,1-4H3

> <INCHI_KEY>
OKFUWWZDPLSBLG-UHFFFAOYSA-N

> <FORMULA>
C44H70O17

> <MOLECULAR_WEIGHT>
871.0164

> <EXACT_MASS>
870.461300814

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
93.76666005603101

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl)oxy]oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
0.24513345900000186

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.235749455800047

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.787847659479985

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9813780589368957

> <JCHEM_POLAR_SURFACE_AREA>
255.90999999999994

> <JCHEM_REFRACTIVITY>
211.54330000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl)oxy]oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0040950
     RDKit          3D
Capsicoside C3
131139  0  0  0  0  0  0  0  0999 V2000
  -13.0957    2.8842   -0.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7122    2.2466   -0.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1637    2.4737    0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9647    1.0789    1.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0230    0.3641    0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7183    0.0530   -1.0470 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8751    0.7852   -1.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0182    1.2485   -0.1715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8246    0.5737   -0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9181    1.1280    0.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0240    0.0050    1.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7338   -0.1598    0.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6266    0.5840   -0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1596    0.6093   -0.9944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4713   -0.4765   -0.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9922   -0.5114   -1.1330 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       7.442   0.875   0.000  0.00  0.00           C+0
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HETATM   47  C   UNK     0      -9.121   4.620   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -10.456   5.390   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0     -10.456   6.930   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0     -13.122   5.390   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0     -11.790   4.620   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -11.790   3.080   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0     -13.122   2.310   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       9.383  -2.605   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0       9.383  -1.065   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      10.789  -1.691   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      12.037  -0.785   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      11.875   0.744   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      13.122   1.650   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      10.468   1.371   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       9.224   0.467   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   55                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5   54                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8   13                                                  
CONECT    8    7    9   20                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11    3    6   10   12                                             
CONECT   12   11                                                            
CONECT   13    7   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   20                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20    8   15   19   21                                             
CONECT   21   20                                                            
CONECT   22   17   23                                                       
CONECT   23   22   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   32                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   29                                                            
CONECT   29   23   28   30                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   25   30   33                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   40                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   42                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   40                                                            
CONECT   40   34   39   41                                                  
CONECT   41   40   42   44                                                  
CONECT   42   36   41   43                                                  
CONECT   43   42                                                            
CONECT   44   41   45                                                       
CONECT   45   44   46   52                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   51                                                  
CONECT   49   48                                                            
CONECT   50   51                                                            
CONECT   51   48   50   52                                                  
CONECT   52   45   51   53                                                  
CONECT   53   52                                                            
CONECT   54    4   55                                                       
CONECT   55    2   54   56   61                                             
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61                                                       
CONECT   61   55   60                                                       
MASTER        0    0    0    0    0    0    0    0   61    0  138    0
END

COMPND    HMDB0040950
HETATM    1  C1  UNL     1     -13.096   2.884  -0.960  1.00  0.00           C  
HETATM    2  C2  UNL     1     -11.712   2.247  -0.913  1.00  0.00           C  
HETATM    3  C3  UNL     1     -11.164   2.474   0.478  1.00  0.00           C  
HETATM    4  C4  UNL     1     -10.965   1.079   1.087  1.00  0.00           C  
HETATM    5  C5  UNL     1     -10.023   0.364   0.112  1.00  0.00           C  
HETATM    6  O1  UNL     1     -10.718   0.053  -1.047  1.00  0.00           O  
HETATM    7  C6  UNL     1     -11.875   0.785  -1.210  1.00  0.00           C  
HETATM    8  O2  UNL     1      -9.018   1.249  -0.172  1.00  0.00           O  
HETATM    9  C7  UNL     1      -7.825   0.574  -0.181  1.00  0.00           C  
HETATM   10  C8  UNL     1      -6.918   1.128   0.886  1.00  0.00           C  
HETATM   11  C9  UNL     1      -6.024   0.005   1.318  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.734  -0.160   0.654  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.627   0.584  -0.663  1.00  0.00           C  
HETATM   14  C12 UNL     1      -3.160   0.609  -0.994  1.00  0.00           C  
HETATM   15  C13 UNL     1      -2.471  -0.476  -0.819  1.00  0.00           C  
HETATM   16  C14 UNL     1      -0.992  -0.511  -1.133  1.00  0.00           C  
HETATM   17  C15 UNL     1      -0.306  -0.391   0.214  1.00  0.00           C  
HETATM   18  O3  UNL     1       1.042  -0.590   0.160  1.00  0.00           O  
HETATM   19  C16 UNL     1       1.811   0.522   0.436  1.00  0.00           C  
HETATM   20  O4  UNL     1       2.451   0.850  -0.783  1.00  0.00           O  
HETATM   21  C17 UNL     1       3.559   0.046  -1.030  1.00  0.00           C  
HETATM   22  C18 UNL     1       3.936   0.287  -2.478  1.00  0.00           C  
HETATM   23  O5  UNL     1       4.250   1.598  -2.740  1.00  0.00           O  
HETATM   24  C19 UNL     1       4.709   0.318  -0.093  1.00  0.00           C  
HETATM   25  O6  UNL     1       5.709   1.062  -0.632  1.00  0.00           O  
HETATM   26  C20 UNL     1       6.990   0.575  -0.501  1.00  0.00           C  
HETATM   27  O7  UNL     1       7.406   0.201  -1.787  1.00  0.00           O  
HETATM   28  C21 UNL     1       7.855   1.284  -2.526  1.00  0.00           C  
HETATM   29  C22 UNL     1       8.304   0.733  -3.877  1.00  0.00           C  
HETATM   30  O8  UNL     1       9.331  -0.200  -3.708  1.00  0.00           O  
HETATM   31  C23 UNL     1       9.074   1.935  -1.897  1.00  0.00           C  
HETATM   32  O9  UNL     1       8.772   3.294  -1.767  1.00  0.00           O  
HETATM   33  C24 UNL     1       9.272   1.383  -0.535  1.00  0.00           C  
HETATM   34  O10 UNL     1       9.709   0.096  -0.445  1.00  0.00           O  
HETATM   35  C25 UNL     1      10.864  -0.113   0.258  1.00  0.00           C  
HETATM   36  O11 UNL     1      11.807  -0.629  -0.640  1.00  0.00           O  
HETATM   37  C26 UNL     1      13.043  -0.499  -0.048  1.00  0.00           C  
HETATM   38  C27 UNL     1      13.188  -1.160   1.282  1.00  0.00           C  
HETATM   39  O12 UNL     1      14.297  -0.558   1.918  1.00  0.00           O  
HETATM   40  C28 UNL     1      12.013  -0.975   2.205  1.00  0.00           C  
HETATM   41  O13 UNL     1      12.066  -1.885   3.242  1.00  0.00           O  
HETATM   42  C29 UNL     1      10.749  -1.148   1.363  1.00  0.00           C  
HETATM   43  O14 UNL     1       9.605  -1.047   2.103  1.00  0.00           O  
HETATM   44  C30 UNL     1       7.945   1.477   0.193  1.00  0.00           C  
HETATM   45  O15 UNL     1       7.575   2.815   0.175  1.00  0.00           O  
HETATM   46  C31 UNL     1       4.097   1.145   1.051  1.00  0.00           C  
HETATM   47  O16 UNL     1       4.981   1.263   2.105  1.00  0.00           O  
HETATM   48  C32 UNL     1       2.857   0.344   1.479  1.00  0.00           C  
HETATM   49  O17 UNL     1       3.242  -1.010   1.475  1.00  0.00           O  
HETATM   50  C33 UNL     1      -1.069  -1.220   1.186  1.00  0.00           C  
HETATM   51  C34 UNL     1      -1.889  -2.322   0.557  1.00  0.00           C  
HETATM   52  C35 UNL     1      -3.036  -1.752  -0.309  1.00  0.00           C  
HETATM   53  C36 UNL     1      -3.139  -2.720  -1.467  1.00  0.00           C  
HETATM   54  C37 UNL     1      -4.270  -1.595   0.492  1.00  0.00           C  
HETATM   55  C38 UNL     1      -5.366  -2.455  -0.103  1.00  0.00           C  
HETATM   56  C39 UNL     1      -6.424  -2.486   0.975  1.00  0.00           C  
HETATM   57  C40 UNL     1      -6.980  -1.149   1.309  1.00  0.00           C  
HETATM   58  C41 UNL     1      -7.638  -1.329   2.688  1.00  0.00           C  
HETATM   59  C42 UNL     1      -8.024  -0.830   0.252  1.00  0.00           C  
HETATM   60  C43 UNL     1      -9.417  -0.862   0.754  1.00  0.00           C  
HETATM   61  C44 UNL     1     -10.209  -2.049   0.248  1.00  0.00           C  
HETATM   62  H1  UNL     1     -13.310   3.351  -1.933  1.00  0.00           H  
HETATM   63  H2  UNL     1     -13.873   2.160  -0.649  1.00  0.00           H  
HETATM   64  H3  UNL     1     -13.103   3.736  -0.219  1.00  0.00           H  
HETATM   65  H4  UNL     1     -11.080   2.688  -1.706  1.00  0.00           H  
HETATM   66  H5  UNL     1     -10.129   2.889   0.368  1.00  0.00           H  
HETATM   67  H6  UNL     1     -11.789   3.117   1.106  1.00  0.00           H  
HETATM   68  H7  UNL     1     -10.415   1.251   2.035  1.00  0.00           H  
HETATM   69  H8  UNL     1     -11.917   0.549   1.202  1.00  0.00           H  
HETATM   70  H9  UNL     1     -12.751   0.368  -0.666  1.00  0.00           H  
HETATM   71  H10 UNL     1     -12.159   0.708  -2.301  1.00  0.00           H  
HETATM   72  H11 UNL     1      -7.403   0.685  -1.199  1.00  0.00           H  
HETATM   73  H12 UNL     1      -6.475   2.042   0.551  1.00  0.00           H  
HETATM   74  H13 UNL     1      -7.625   1.430   1.724  1.00  0.00           H  
HETATM   75  H14 UNL     1      -5.824   0.219   2.416  1.00  0.00           H  
HETATM   76  H15 UNL     1      -3.906   0.317   1.260  1.00  0.00           H  
HETATM   77  H16 UNL     1      -5.114   0.052  -1.495  1.00  0.00           H  
HETATM   78  H17 UNL     1      -4.903   1.629  -0.560  1.00  0.00           H  
HETATM   79  H18 UNL     1      -2.660   1.495  -1.372  1.00  0.00           H  
HETATM   80  H19 UNL     1      -0.776   0.372  -1.729  1.00  0.00           H  
HETATM   81  H20 UNL     1      -0.803  -1.467  -1.618  1.00  0.00           H  
HETATM   82  H21 UNL     1      -0.460   0.690   0.498  1.00  0.00           H  
HETATM   83  H22 UNL     1       1.161   1.420   0.659  1.00  0.00           H  
HETATM   84  H23 UNL     1       3.237  -1.013  -0.968  1.00  0.00           H  
HETATM   85  H24 UNL     1       3.055   0.009  -3.091  1.00  0.00           H  
HETATM   86  H25 UNL     1       4.756  -0.421  -2.794  1.00  0.00           H  
HETATM   87  H26 UNL     1       4.014   1.903  -3.654  1.00  0.00           H  
HETATM   88  H27 UNL     1       5.030  -0.622   0.400  1.00  0.00           H  
HETATM   89  H28 UNL     1       6.966  -0.389   0.065  1.00  0.00           H  
HETATM   90  H29 UNL     1       7.043   2.001  -2.729  1.00  0.00           H  
HETATM   91  H30 UNL     1       7.465   0.169  -4.365  1.00  0.00           H  
HETATM   92  H31 UNL     1       8.582   1.539  -4.582  1.00  0.00           H  
HETATM   93  H32 UNL     1       9.807  -0.270  -4.562  1.00  0.00           H  
HETATM   94  H33 UNL     1       9.962   1.885  -2.552  1.00  0.00           H  
HETATM   95  H34 UNL     1       9.555   3.880  -1.976  1.00  0.00           H  
HETATM   96  H35 UNL     1       9.986   2.057   0.028  1.00  0.00           H  
HETATM   97  H36 UNL     1      11.320   0.807   0.674  1.00  0.00           H  
HETATM   98  H37 UNL     1      13.270   0.604  -0.013  1.00  0.00           H  
HETATM   99  H38 UNL     1      13.778  -0.992  -0.743  1.00  0.00           H  
HETATM  100  H39 UNL     1      13.403  -2.241   1.106  1.00  0.00           H  
HETATM  101  H40 UNL     1      15.104  -0.799   1.398  1.00  0.00           H  
HETATM  102  H41 UNL     1      12.023   0.082   2.540  1.00  0.00           H  
HETATM  103  H42 UNL     1      12.844  -1.643   3.802  1.00  0.00           H  
HETATM  104  H43 UNL     1      10.810  -2.186   0.957  1.00  0.00           H  
HETATM  105  H44 UNL     1       9.730  -0.316   2.789  1.00  0.00           H  
HETATM  106  H45 UNL     1       8.160   1.123   1.236  1.00  0.00           H  
HETATM  107  H46 UNL     1       6.599   2.947   0.226  1.00  0.00           H  
HETATM  108  H47 UNL     1       3.805   2.105   0.590  1.00  0.00           H  
HETATM  109  H48 UNL     1       4.486   1.697   2.841  1.00  0.00           H  
HETATM  110  H49 UNL     1       2.608   0.702   2.476  1.00  0.00           H  
HETATM  111  H50 UNL     1       3.437  -1.238   2.422  1.00  0.00           H  
HETATM  112  H51 UNL     1      -0.382  -1.709   1.895  1.00  0.00           H  
HETATM  113  H52 UNL     1      -1.774  -0.618   1.815  1.00  0.00           H  
HETATM  114  H53 UNL     1      -1.214  -2.960  -0.031  1.00  0.00           H  
HETATM  115  H54 UNL     1      -2.386  -2.868   1.362  1.00  0.00           H  
HETATM  116  H55 UNL     1      -2.455  -2.363  -2.264  1.00  0.00           H  
HETATM  117  H56 UNL     1      -2.747  -3.730  -1.194  1.00  0.00           H  
HETATM  118  H57 UNL     1      -4.131  -2.773  -1.938  1.00  0.00           H  
HETATM  119  H58 UNL     1      -4.085  -2.027   1.498  1.00  0.00           H  
HETATM  120  H59 UNL     1      -5.756  -2.074  -1.060  1.00  0.00           H  
HETATM  121  H60 UNL     1      -4.979  -3.475  -0.229  1.00  0.00           H  
HETATM  122  H61 UNL     1      -5.950  -2.967   1.865  1.00  0.00           H  
HETATM  123  H62 UNL     1      -7.239  -3.162   0.651  1.00  0.00           H  
HETATM  124  H63 UNL     1      -6.783  -1.665   3.348  1.00  0.00           H  
HETATM  125  H64 UNL     1      -7.977  -0.385   3.115  1.00  0.00           H  
HETATM  126  H65 UNL     1      -8.347  -2.153   2.679  1.00  0.00           H  
HETATM  127  H66 UNL     1      -7.944  -1.511  -0.622  1.00  0.00           H  
HETATM  128  H67 UNL     1      -9.532  -0.722   1.847  1.00  0.00           H  
HETATM  129  H68 UNL     1     -11.050  -2.251   0.930  1.00  0.00           H  
HETATM  130  H69 UNL     1      -9.566  -2.956   0.109  1.00  0.00           H  
HETATM  131  H70 UNL     1     -10.646  -1.854  -0.762  1.00  0.00           H  
CONECT    1    2   62   63   64
CONECT    2    3    7   65
CONECT    3    4   66   67
CONECT    4    5   68   69
CONECT    5    6    8   60
CONECT    6    7
CONECT    7   70   71
CONECT    8    9
CONECT    9   10   59   72
CONECT   10   11   73   74
CONECT   11   12   57   75
CONECT   12   13   54   76
CONECT   13   14   77   78
CONECT   14   15   15   79
CONECT   15   16   52
CONECT   16   17   80   81
CONECT   17   18   50   82
CONECT   18   19
CONECT   19   20   48   83
CONECT   20   21
CONECT   21   22   24   84
CONECT   22   23   85   86
CONECT   23   87
CONECT   24   25   46   88
CONECT   25   26
CONECT   26   27   44   89
CONECT   27   28
CONECT   28   29   31   90
CONECT   29   30   91   92
CONECT   30   93
CONECT   31   32   33   94
CONECT   32   95
CONECT   33   34   44   96
CONECT   34   35
CONECT   35   36   42   97
CONECT   36   37
CONECT   37   38   98   99
CONECT   38   39   40  100
CONECT   39  101
CONECT   40   41   42  102
CONECT   41  103
CONECT   42   43  104
CONECT   43  105
CONECT   44   45  106
CONECT   45  107
CONECT   46   47   48  108
CONECT   47  109
CONECT   48   49  110
CONECT   49  111
CONECT   50   51  112  113
CONECT   51   52  114  115
CONECT   52   53   54
CONECT   53  116  117  118
CONECT   54   55  119
CONECT   55   56  120  121
CONECT   56   57  122  123
CONECT   57   58   59
CONECT   58  124  125  126
CONECT   59   60  127
CONECT   60   61  128
CONECT   61  129  130  131
END

HMDB0040950
     RDKit          3D
Capsicoside C3
131139  0  0  0  0  0  0  0  0999 V2000
  -13.0957    2.8842   -0.9603 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7122    2.2466   -0.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1637    2.4737    0.4783 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9647    1.0789    1.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0230    0.3641    0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7183    0.0530   -1.0470 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8751    0.7852   -1.2102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0182    1.2485   -0.1715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8246    0.5737   -0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9181    1.1280    0.8860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0240    0.0050    1.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7338   -0.1598    0.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6266    0.5840   -0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1596    0.6093   -0.9944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4713   -0.4765   -0.8190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9922   -0.5114   -1.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3064   -0.3907    0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₄₄H₇₀O₁₇

Average Molecular Weight

871.0164

Monoisotopic Molecular Weight

870.461300814

IUPAC Name

2-[(2-{[4,5-dihydroxy-2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosan]-18'-eneoxy}oxan-3-yl]oxy}-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl)oxy]oxane-3,4,5-triol

Traditional Name

CAS Registry Number

125456-10-2

SMILES

CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3O)C(O)C2O)OC11CCC(C)CO1

InChI Identifier

InChI=1S/C44H70O17/c1-19-7-12-44(55-17-19)20(2)30-27(61-44)14-25-23-6-5-21-13-22(8-10-42(21,3)24(23)9-11-43(25,30)4)56-40-35(52)33(50)37(29(16-46)58-40)59-41-36(53)38(32(49)28(15-45)57-41)60-39-34(51)31(48)26(47)18-54-39/h5,19-20,22-41,45-53H,6-18H2,1-4H3

InChI Key

OKFUWWZDPLSBLG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroidal saponins. These are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroidal glycosides

Direct Parent

Steroidal saponins

Alternative Parents

Substituents

Steroidal saponin
Triterpenoid
Spirostane skeleton
Oligosaccharide
Delta-5-steroid
Glycosyl compound
O-glycosyl compound
Ketal
Oxane
Tetrahydrofuran
Secondary alcohol
Oxacycle
Polyol
Acetal
Organoheterocyclic compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0040950)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0040950)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0040950)

Source

Endogenous

Endogenous (HMDB: HMDB0040950)

Plant

Plant (HMDB: HMDB0040950)

Animal

Animal (HMDB: HMDB0040950)

Exogenous

Food

Food (HMDB: HMDB0040950)

Vegetable

Fruit vegetable

Pepper (FooDB: FOOD00040)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Italian sweet red pepper (FooDB: FOOD00881)
Orange bell pepper (FooDB: FOOD00879)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0040950)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0040950)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0040950)

Lipid metabolism pathway (HMDB: HMDB0040950)

Cellular process

Cell signaling (HMDB: HMDB0040950)

Biochemical process

Lipid transport (HMDB: HMDB0040950)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0040950)

Molecular messenger

Signaling molecule (HMDB: HMDB0040950)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0040950)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	263 - 265 °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	0.37 g/L	ALOGPS
logP	0.51	ALOGPS
logP	0.25	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	11.79	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	255.91 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	211.54 m³·mol⁻¹	ChemAxon
Polarizability	93.77 Å³	ChemAxon
Number of Rings	9	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-2H]-	315.801	30932474
DeepCCS	[M+Na]+	290.279	30932474
AllCCS	[M+H]+	279.0	32859911
AllCCS	[M+H-H2O]+	279.3	32859911
AllCCS	[M+NH4]+	278.6	32859911
AllCCS	[M+Na]+	278.5	32859911
AllCCS	[M-H]-	255.4	32859911
AllCCS	[M+Na-2H]-	261.3	32859911
AllCCS	[M+HCOO]-	267.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Capsicoside C3	CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3O)C(O)C2O)OC11CCC(C)CO1	4276.5	Standard polar	33892256
Capsicoside C3	CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3O)C(O)C2O)OC11CCC(C)CO1	5481.0	Standard non polar	33892256
Capsicoside C3	CC1C2C(CC3C4CC=C5CC(CCC5(C)C4CCC23C)OC2OC(CO)C(OC3OC(CO)C(O)C(OC4OCC(O)C(O)C4O)C3O)C(O)C2O)OC11CCC(C)CO1	6515.5	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsicoside C3 10V, Positive-QTOF	splash10-0lmi-7105880970-04c6397d88e9f2cfcb02	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsicoside C3 20V, Positive-QTOF	splash10-06di-4233960400-7a07122553f3d72c203b	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsicoside C3 40V, Positive-QTOF	splash10-014i-9305730100-b6a16046fd06fec53bb0	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsicoside C3 10V, Negative-QTOF	splash10-014i-5323530590-b7b6ce4cf5d57ea4ed98	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsicoside C3 20V, Negative-QTOF	splash10-03di-2523950430-0c48fd444e003b151277	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsicoside C3 40V, Negative-QTOF	splash10-03fr-6712920000-766c087886d54e9527bc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsicoside C3 10V, Negative-QTOF	splash10-016r-0200040090-60cd9da7cc9c8f56a10b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsicoside C3 20V, Negative-QTOF	splash10-07vj-5700010970-66b2c6cc3089b444089d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsicoside C3 40V, Negative-QTOF	splash10-03dl-9800550110-310c184cd1a112b1d684	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsicoside C3 10V, Positive-QTOF	splash10-00fr-0130020290-371f0d2852dd711fbb30	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsicoside C3 20V, Positive-QTOF	splash10-00wa-0904120130-3650f1af34749710fbe3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsicoside C3 40V, Positive-QTOF	splash10-07bb-1911401010-d8b0ee2400525722a2ad	2021-09-22	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

FDB020797

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

14408723

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

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Capsicoside C3 (HMDB0040950)

MOL for HMDB0040950 (Capsicoside C3)

3D MOL for HMDB0040950 (Capsicoside C3)

3D SDF for HMDB0040950 (Capsicoside C3)

3D-SDF for HMDB0040950 (Capsicoside C3)

PDB for HMDB0040950 (Capsicoside C3)

3D PDB for HMDB0040950 (Capsicoside C3)

SMILES for HMDB0040950 (Capsicoside C3)

INCHI for HMDB0040950 (Capsicoside C3)

Structure for HMDB0040950 (Capsicoside C3)

3D Structure for HMDB0040950 (Capsicoside C3)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra