Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 04:26:21 UTC

Update Date

2021-09-24 04:26:21 UTC

HMDB ID

HMDB0303762

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Capsicoside A1

Description

Capsicoside a1 is a member of the class of compounds known as steroidal saponins. Steroidal saponins are saponins in which the aglycone moiety is a steroid. The steroidal aglycone is usually a spirostane, furostane, spirosolane, solanidane, or curcubitacin derivative. Capsicoside a1 is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Capsicoside a1 can be found in a number of food items such as red bell pepper, yellow bell pepper, pepper (c. annuum), and orange bell pepper, which makes capsicoside a1 a potential biomarker for the consumption of these food products.

Structure

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

  Mrv0541 02241210152D          

 42 48  0  0  0  0            999 V2000
    4.3050    2.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    2.1576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8834    2.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7968    3.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4650    3.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2183    3.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850    3.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8834    1.6683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0985    1.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6146    0.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8296    1.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1161    0.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1161   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5986   -0.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3135   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0269   -0.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7419   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7419    0.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0269    1.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4567   -0.6481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4567   -1.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7419   -1.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0269   -1.4730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1701   -1.8854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1701   -2.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8850   -3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8850   -3.9474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4567    1.0015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4567   -3.9474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4567   -3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7419   -2.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0269   -3.1227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9163    2.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8296    1.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6146    2.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0985    2.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8442    3.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1161    2.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5986    1.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5986    1.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3135    0.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3135    1.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 36  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 40  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 22 31  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 38  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 39  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
M  END

HMDB0303762
     RDKit          3D
Capsicoside A1
 96102  0  0  0  0  0  0  0  0999 V2000
    8.3358    3.0251   -1.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1096    1.6923   -1.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2293    1.9409   -0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8140    1.5834   -0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6684    0.1221   -0.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8389   -0.3127   -1.4279 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4026    0.7011   -2.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6155   -0.1467   -1.6497 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1912   -1.4436   -1.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7155   -1.6495   -1.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1186   -2.0465   -0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6636   -1.7633   -0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0288   -2.8143    0.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3953   -2.5500    1.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9162   -1.3445    0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4070   -1.2456    0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9582    0.1236    0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2033    0.1591   -0.2440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2084    0.6899    0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6755    1.8343   -0.0663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2183    1.6497   -1.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2839    2.6777   -1.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6757    3.9281   -1.6134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7036    0.2470   -1.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6529    0.2064   -2.5263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3118   -0.2848   -0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7138   -1.5950   -0.4859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2977   -0.2976    0.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9568    0.2160    2.0075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0792    1.1243   -0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5878    2.4112   -0.1747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6592    1.0837    0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1229   -0.1756    0.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1092    0.0256    2.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2970   -0.3700    0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2542    0.3293    1.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6932    0.1323    0.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9971   -1.3234    0.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0273   -1.9024    2.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3839   -1.6249    0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4224   -0.6412    0.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6998   -1.4071    0.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3606    3.0920   -2.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5376    3.1907   -2.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    3.8713   -1.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0986    1.2878   -0.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2150    3.0327    0.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5834    1.3966    0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1232    1.8711    0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5748    2.1676   -1.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6863    1.2503   -2.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1434    0.2518   -2.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8045   -2.2109   -1.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1957   -0.7226   -1.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5507   -2.4399   -2.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3138   -3.1374   -0.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2762   -1.9914   -1.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0609   -3.7844    0.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6565   -3.0404    1.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0786   -3.3838    0.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6319   -2.3574    2.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6760   -1.5875   -0.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8958   -1.7731   -0.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6914   -1.8274    1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1225    0.5429    1.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7511    0.9789    1.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3854    1.8140   -2.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1443    2.6127   -0.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5985    2.5144   -2.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1280    4.5755   -2.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8622   -0.3974   -1.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3786   -0.4626   -2.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2315    0.2814    0.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7287   -2.1492    0.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9499   -1.3127    1.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4500    0.0482    2.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1602    0.9194   -1.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0736    3.0936   -0.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4189    1.9304    0.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0163    1.3211   -0.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6163    1.0308    2.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0960    0.1018    2.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5654   -0.7664    2.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3638    0.2181   -0.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0494    1.4240    0.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1829    0.0723    2.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2938    0.7166    1.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8252    0.5588   -0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0235   -3.0043    1.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2042   -1.5927    2.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0139   -1.6390    2.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6310   -2.6753    0.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1859   -0.0193    1.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8713   -1.4769    1.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6324   -2.4393    0.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5574   -0.9395    0.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 17 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
  7  2  1  0
 40  9  1  0
 41  5  1  0
 38 11  1  0
 35 12  1  0
 33 15  1  0
 28 19  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  3 47  1  0
  3 48  1  0
  4 49  1  0
  4 50  1  0
  7 51  1  0
  7 52  1  0
  9 53  1  0
 10 54  1  0
 10 55  1  0
 11 56  1  0
 12 57  1  0
 13 58  1  0
 13 59  1  0
 14 60  1  0
 14 61  1  0
 15 62  1  0
 16 63  1  0
 16 64  1  0
 17 65  1  0
 19 66  1  0
 21 67  1  0
 22 68  1  0
 22 69  1  0
 23 70  1  0
 24 71  1  0
 25 72  1  0
 26 73  1  0
 27 74  1  0
 28 75  1  0
 29 76  1  0
 30 77  1  0
 31 78  1  0
 32 79  1  0
 32 80  1  0
 34 81  1  0
 34 82  1  0
 34 83  1  0
 35 84  1  0
 36 85  1  0
 36 86  1  0
 37 87  1  0
 37 88  1  0
 39 89  1  0
 39 90  1  0
 39 91  1  0
 40 92  1  0
 41 93  1  0
 42 94  1  0
 42 95  1  0
 42 96  1  0
M  END

  Mrv0541 02241210152D          

 42 48  0  0  0  0            999 V2000
    4.3050    2.6429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6369    2.1576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8834    2.4930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7968    3.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4650    3.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2183    3.4637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8850    3.9474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8834    1.6683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0985    1.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6146    0.7472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8296    1.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1161    0.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1161   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5986   -0.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3135   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0269   -0.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7419   -0.2357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7419    0.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0269    1.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4567   -0.6481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4567   -1.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7419   -1.8854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0269   -1.4730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1701   -1.8854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1701   -2.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8850   -3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8850   -3.9474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4567    1.0015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4567   -3.9474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4567   -3.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7419   -2.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0269   -3.1227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9163    2.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8296    1.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6146    2.0806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0985    2.7488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8442    3.5324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1161    2.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5986    1.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5986    1.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3135    0.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3135    1.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 36  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 35  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 40  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 22 31  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 30  1  0  0  0  0
 26 27  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 38  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 39  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
M  END
> <DATABASE_ID>
HMDB0303762

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C2C(CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C33H54O9/c1-16-7-10-33(39-15-16)17(2)26-24(42-33)12-21-19-6-5-18-11-23(40-30-29(38)28(37)27(36)25(14-34)41-30)22(35)13-32(18,4)20(19)8-9-31(21,26)3/h16-30,34-38H,5-15H2,1-4H3

> <INCHI_KEY>
YTZASGUOZDZYSL-UHFFFAOYSA-N

> <FORMULA>
C33H54O9

> <MOLECULAR_WEIGHT>
594.7765

> <EXACT_MASS>
594.376783326

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
67.51350390754726

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-15'-oloxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
2.4871456826666662

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.161101774448383

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.205770690525883

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835533191646

> <JCHEM_POLAR_SURFACE_AREA>
138.07000000000002

> <JCHEM_REFRACTIVITY>
153.19070000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-15'-oloxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0303762
     RDKit          3D
Capsicoside A1
 96102  0  0  0  0  0  0  0  0999 V2000
    8.3358    3.0251   -1.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1096    1.6923   -1.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2293    1.9409   -0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8140    1.5834   -0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6684    0.1221   -0.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8389   -0.3127   -1.4279 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4026    0.7011   -2.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6155   -0.1467   -1.6497 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1912   -1.4436   -1.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7155   -1.6495   -1.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1186   -2.0465   -0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6636   -1.7633   -0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0288   -2.8143    0.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3953   -2.5500    1.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9162   -1.3445    0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4070   -1.2456    0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9582    0.1236    0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2033    0.1591   -0.2440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2084    0.6899    0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6755    1.8343   -0.0663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2183    1.6497   -1.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2839    2.6777   -1.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6757    3.9281   -1.6134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7036    0.2470   -1.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6529    0.2064   -2.5263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3118   -0.2848   -0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7138   -1.5950   -0.4859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2977   -0.2976    0.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9568    0.2160    2.0075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0792    1.1243   -0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5878    2.4112   -0.1747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6592    1.0837    0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1229   -0.1756    0.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1092    0.0256    2.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2970   -0.3700    0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2542    0.3293    1.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6932    0.1323    0.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9971   -1.3234    0.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0273   -1.9024    2.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3839   -1.6249    0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4224   -0.6412    0.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6998   -1.4071    0.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3606    3.0920   -2.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5376    3.1907   -2.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    3.8713   -1.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0986    1.2878   -0.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2150    3.0327    0.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5834    1.3966    0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1232    1.8711    0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5748    2.1676   -1.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6863    1.2503   -2.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1434    0.2518   -2.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8045   -2.2109   -1.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1957   -0.7226   -1.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5507   -2.4399   -2.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3138   -3.1374   -0.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2762   -1.9914   -1.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0609   -3.7844    0.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6565   -3.0404    1.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0786   -3.3838    0.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6319   -2.3574    2.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6760   -1.5875   -0.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8958   -1.7731   -0.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6914   -1.8274    1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1225    0.5429    1.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7511    0.9789    1.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3854    1.8140   -2.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1443    2.6127   -0.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5985    2.5144   -2.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1280    4.5755   -2.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8622   -0.3974   -1.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3786   -0.4626   -2.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2315    0.2814    0.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7287   -2.1492    0.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9499   -1.3127    1.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4500    0.0482    2.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1602    0.9194   -1.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0736    3.0936   -0.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4189    1.9304    0.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0163    1.3211   -0.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6163    1.0308    2.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0960    0.1018    2.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5654   -0.7664    2.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3638    0.2181   -0.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0494    1.4240    0.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1829    0.0723    2.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2938    0.7166    1.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8252    0.5588   -0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0235   -3.0043    1.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2042   -1.5927    2.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0139   -1.6390    2.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6310   -2.6753    0.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1859   -0.0193    1.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8713   -1.4769    1.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6324   -2.4393    0.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5574   -0.9395    0.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 17 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
  7  2  1  0
 40  9  1  0
 41  5  1  0
 38 11  1  0
 35 12  1  0
 33 15  1  0
 28 19  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  3 47  1  0
  3 48  1  0
  4 49  1  0
  4 50  1  0
  7 51  1  0
  7 52  1  0
  9 53  1  0
 10 54  1  0
 10 55  1  0
 11 56  1  0
 12 57  1  0
 13 58  1  0
 13 59  1  0
 14 60  1  0
 14 61  1  0
 15 62  1  0
 16 63  1  0
 16 64  1  0
 17 65  1  0
 19 66  1  0
 21 67  1  0
 22 68  1  0
 22 69  1  0
 23 70  1  0
 24 71  1  0
 25 72  1  0
 26 73  1  0
 27 74  1  0
 28 75  1  0
 29 76  1  0
 30 77  1  0
 31 78  1  0
 32 79  1  0
 32 80  1  0
 34 81  1  0
 34 82  1  0
 34 83  1  0
 35 84  1  0
 36 85  1  0
 36 86  1  0
 37 87  1  0
 37 88  1  0
 39 89  1  0
 39 90  1  0
 39 91  1  0
 40 92  1  0
 41 93  1  0
 42 94  1  0
 42 95  1  0
 42 96  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       8.036   4.933   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       6.789   4.028   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.382   4.654   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.221   6.186   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.468   7.092   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.874   6.466   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.119   7.369   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       5.382   3.114   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       3.917   2.639   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.014   1.395   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.549   1.869   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.217   1.100   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.217  -0.440   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.117  -1.210   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.452  -0.440   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.784  -1.210   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.118  -0.440   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.118   1.100   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.784   1.869   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -6.452  -1.210   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -6.452  -2.750   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.118  -3.519   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.784  -2.750   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -7.784  -3.519   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -7.784  -5.059   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -9.119  -5.829   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -9.119  -7.369   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -6.452   1.869   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -6.452  -7.369   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -6.452  -5.829   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -5.118  -5.059   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      -3.784  -5.829   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       1.710   4.941   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       1.549   3.409   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.014   3.884   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.917   5.131   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.443   6.594   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.217   4.179   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.117   3.409   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.117   1.869   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -2.452   1.100   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -2.452   2.639   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8   36                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    1    5    7                                                  
CONECT    7    6                                                            
CONECT    8    3    9                                                       
CONECT    9    8   10   35                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   34                                                  
CONECT   12   11   13   40                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   41                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   20                                                  
CONECT   18   17   19   28                                                  
CONECT   19   18   41                                                       
CONECT   20   17   21                                                       
CONECT   21   20   22   24                                                  
CONECT   22   21   23   31                                                  
CONECT   23   22                                                            
CONECT   24   21   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   18                                                            
CONECT   29   30                                                            
CONECT   30   25   29   31                                                  
CONECT   31   22   30   32                                                  
CONECT   32   31                                                            
CONECT   33   34                                                            
CONECT   34   11   33   35   38                                             
CONECT   35    9   34   36                                                  
CONECT   36    3   35   37                                                  
CONECT   37   36                                                            
CONECT   38   34   39                                                       
CONECT   39   38   40                                                       
CONECT   40   12   39   41                                                  
CONECT   41   15   19   40   42                                             
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   96    0
END

COMPND    HMDB0303762
HETATM    1  C1  UNL     1       8.336   3.025  -1.955  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.110   1.692  -1.277  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.229   1.941  -0.071  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.814   1.583  -0.453  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.668   0.122  -0.804  1.00  0.00           C  
HETATM    6  O1  UNL     1       6.839  -0.313  -1.428  1.00  0.00           O  
HETATM    7  C6  UNL     1       7.403   0.701  -2.171  1.00  0.00           C  
HETATM    8  O2  UNL     1       4.616  -0.147  -1.650  1.00  0.00           O  
HETATM    9  C7  UNL     1       4.191  -1.444  -1.384  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.715  -1.649  -1.628  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.119  -2.047  -0.274  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.664  -1.763  -0.197  1.00  0.00           C  
HETATM   13  C11 UNL     1       0.029  -2.814   0.685  1.00  0.00           C  
HETATM   14  C12 UNL     1      -1.395  -2.550   1.005  1.00  0.00           C  
HETATM   15  C13 UNL     1      -1.916  -1.345   0.204  1.00  0.00           C  
HETATM   16  C14 UNL     1      -3.407  -1.246   0.312  1.00  0.00           C  
HETATM   17  C15 UNL     1      -3.958   0.124   0.383  1.00  0.00           C  
HETATM   18  O3  UNL     1      -5.203   0.159  -0.244  1.00  0.00           O  
HETATM   19  C16 UNL     1      -6.208   0.690   0.527  1.00  0.00           C  
HETATM   20  O4  UNL     1      -6.675   1.834  -0.066  1.00  0.00           O  
HETATM   21  C17 UNL     1      -7.218   1.650  -1.321  1.00  0.00           C  
HETATM   22  C18 UNL     1      -8.284   2.678  -1.665  1.00  0.00           C  
HETATM   23  O5  UNL     1      -7.676   3.928  -1.613  1.00  0.00           O  
HETATM   24  C19 UNL     1      -7.704   0.247  -1.518  1.00  0.00           C  
HETATM   25  O6  UNL     1      -8.653   0.206  -2.526  1.00  0.00           O  
HETATM   26  C20 UNL     1      -8.312  -0.285  -0.240  1.00  0.00           C  
HETATM   27  O7  UNL     1      -8.714  -1.595  -0.486  1.00  0.00           O  
HETATM   28  C21 UNL     1      -7.298  -0.298   0.866  1.00  0.00           C  
HETATM   29  O8  UNL     1      -7.957   0.216   2.007  1.00  0.00           O  
HETATM   30  C22 UNL     1      -3.079   1.124  -0.337  1.00  0.00           C  
HETATM   31  O9  UNL     1      -3.588   2.411  -0.175  1.00  0.00           O  
HETATM   32  C23 UNL     1      -1.659   1.084   0.033  1.00  0.00           C  
HETATM   33  C24 UNL     1      -1.123  -0.176   0.637  1.00  0.00           C  
HETATM   34  C25 UNL     1      -1.109   0.026   2.139  1.00  0.00           C  
HETATM   35  C26 UNL     1       0.297  -0.370   0.150  1.00  0.00           C  
HETATM   36  C27 UNL     1       1.254   0.329   1.074  1.00  0.00           C  
HETATM   37  C28 UNL     1       2.693   0.132   0.661  1.00  0.00           C  
HETATM   38  C29 UNL     1       2.997  -1.323   0.674  1.00  0.00           C  
HETATM   39  C30 UNL     1       3.027  -1.902   2.070  1.00  0.00           C  
HETATM   40  C31 UNL     1       4.384  -1.625   0.085  1.00  0.00           C  
HETATM   41  C32 UNL     1       5.422  -0.641   0.475  1.00  0.00           C  
HETATM   42  C33 UNL     1       6.700  -1.407   0.800  1.00  0.00           C  
HETATM   43  H1  UNL     1       9.361   3.092  -2.388  1.00  0.00           H  
HETATM   44  H2  UNL     1       7.538   3.191  -2.699  1.00  0.00           H  
HETATM   45  H3  UNL     1       8.265   3.871  -1.217  1.00  0.00           H  
HETATM   46  H4  UNL     1       9.099   1.288  -0.950  1.00  0.00           H  
HETATM   47  H5  UNL     1       7.215   3.033   0.192  1.00  0.00           H  
HETATM   48  H6  UNL     1       7.583   1.397   0.818  1.00  0.00           H  
HETATM   49  H7  UNL     1       5.123   1.871   0.371  1.00  0.00           H  
HETATM   50  H8  UNL     1       5.575   2.168  -1.383  1.00  0.00           H  
HETATM   51  H9  UNL     1       6.686   1.250  -2.816  1.00  0.00           H  
HETATM   52  H10 UNL     1       8.143   0.252  -2.890  1.00  0.00           H  
HETATM   53  H11 UNL     1       4.805  -2.211  -1.930  1.00  0.00           H  
HETATM   54  H12 UNL     1       2.196  -0.723  -1.947  1.00  0.00           H  
HETATM   55  H13 UNL     1       2.551  -2.440  -2.379  1.00  0.00           H  
HETATM   56  H14 UNL     1       2.314  -3.137  -0.183  1.00  0.00           H  
HETATM   57  H15 UNL     1       0.276  -1.991  -1.240  1.00  0.00           H  
HETATM   58  H16 UNL     1       0.061  -3.784   0.102  1.00  0.00           H  
HETATM   59  H17 UNL     1       0.657  -3.040   1.587  1.00  0.00           H  
HETATM   60  H18 UNL     1      -2.079  -3.384   0.688  1.00  0.00           H  
HETATM   61  H19 UNL     1      -1.632  -2.357   2.061  1.00  0.00           H  
HETATM   62  H20 UNL     1      -1.676  -1.587  -0.852  1.00  0.00           H  
HETATM   63  H21 UNL     1      -3.896  -1.773  -0.534  1.00  0.00           H  
HETATM   64  H22 UNL     1      -3.691  -1.827   1.234  1.00  0.00           H  
HETATM   65  H23 UNL     1      -4.122   0.543   1.394  1.00  0.00           H  
HETATM   66  H24 UNL     1      -5.751   0.979   1.497  1.00  0.00           H  
HETATM   67  H25 UNL     1      -6.385   1.814  -2.058  1.00  0.00           H  
HETATM   68  H26 UNL     1      -9.144   2.613  -0.984  1.00  0.00           H  
HETATM   69  H27 UNL     1      -8.598   2.514  -2.714  1.00  0.00           H  
HETATM   70  H28 UNL     1      -8.128   4.576  -2.210  1.00  0.00           H  
HETATM   71  H29 UNL     1      -6.862  -0.397  -1.809  1.00  0.00           H  
HETATM   72  H30 UNL     1      -9.379  -0.463  -2.309  1.00  0.00           H  
HETATM   73  H31 UNL     1      -9.231   0.281   0.016  1.00  0.00           H  
HETATM   74  H32 UNL     1      -8.729  -2.149   0.354  1.00  0.00           H  
HETATM   75  H33 UNL     1      -6.950  -1.313   1.014  1.00  0.00           H  
HETATM   76  H34 UNL     1      -7.450   0.048   2.823  1.00  0.00           H  
HETATM   77  H35 UNL     1      -3.160   0.919  -1.447  1.00  0.00           H  
HETATM   78  H36 UNL     1      -3.074   3.094  -0.631  1.00  0.00           H  
HETATM   79  H37 UNL     1      -1.419   1.930   0.732  1.00  0.00           H  
HETATM   80  H38 UNL     1      -1.016   1.321  -0.870  1.00  0.00           H  
HETATM   81  H39 UNL     1      -0.616   1.031   2.296  1.00  0.00           H  
HETATM   82  H40 UNL     1      -2.096   0.102   2.590  1.00  0.00           H  
HETATM   83  H41 UNL     1      -0.565  -0.766   2.692  1.00  0.00           H  
HETATM   84  H42 UNL     1       0.364   0.218  -0.818  1.00  0.00           H  
HETATM   85  H43 UNL     1       1.049   1.424   0.994  1.00  0.00           H  
HETATM   86  H44 UNL     1       1.183   0.072   2.127  1.00  0.00           H  
HETATM   87  H45 UNL     1       3.294   0.717   1.405  1.00  0.00           H  
HETATM   88  H46 UNL     1       2.825   0.559  -0.331  1.00  0.00           H  
HETATM   89  H47 UNL     1       3.023  -3.004   1.969  1.00  0.00           H  
HETATM   90  H48 UNL     1       2.204  -1.593   2.708  1.00  0.00           H  
HETATM   91  H49 UNL     1       4.014  -1.639   2.512  1.00  0.00           H  
HETATM   92  H50 UNL     1       4.631  -2.675   0.361  1.00  0.00           H  
HETATM   93  H51 UNL     1       5.186  -0.019   1.334  1.00  0.00           H  
HETATM   94  H52 UNL     1       6.871  -1.477   1.897  1.00  0.00           H  
HETATM   95  H53 UNL     1       6.632  -2.439   0.405  1.00  0.00           H  
HETATM   96  H54 UNL     1       7.557  -0.939   0.271  1.00  0.00           H  
CONECT    1    2   43   44   45
CONECT    2    3    7   46
CONECT    3    4   47   48
CONECT    4    5   49   50
CONECT    5    6    8   41
CONECT    6    7
CONECT    7   51   52
CONECT    8    9
CONECT    9   10   40   53
CONECT   10   11   54   55
CONECT   11   12   38   56
CONECT   12   13   35   57
CONECT   13   14   58   59
CONECT   14   15   60   61
CONECT   15   16   33   62
CONECT   16   17   63   64
CONECT   17   18   30   65
CONECT   18   19
CONECT   19   20   28   66
CONECT   20   21
CONECT   21   22   24   67
CONECT   22   23   68   69
CONECT   23   70
CONECT   24   25   26   71
CONECT   25   72
CONECT   26   27   28   73
CONECT   27   74
CONECT   28   29   75
CONECT   29   76
CONECT   30   31   32   77
CONECT   31   78
CONECT   32   33   79   80
CONECT   33   34   35
CONECT   34   81   82   83
CONECT   35   36   84
CONECT   36   37   85   86
CONECT   37   38   87   88
CONECT   38   39   40
CONECT   39   89   90   91
CONECT   40   41   92
CONECT   41   42   93
CONECT   42   94   95   96
END

HMDB0303762
     RDKit          3D
Capsicoside A1
 96102  0  0  0  0  0  0  0  0999 V2000
    8.3358    3.0251   -1.9551 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1096    1.6923   -1.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2293    1.9409   -0.0712 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8140    1.5834   -0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6684    0.1221   -0.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8389   -0.3127   -1.4279 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4026    0.7011   -2.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6155   -0.1467   -1.6497 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1912   -1.4436   -1.3844 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7155   -1.6495   -1.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1186   -2.0465   -0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6636   -1.7633   -0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0288   -2.8143    0.6846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3953   -2.5500    1.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9162   -1.3445    0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4070   -1.2456    0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9582    0.1236    0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2033    0.1591   -0.2440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2084    0.6899    0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6755    1.8343   -0.0663 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2183    1.6497   -1.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2839    2.6777   -1.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6757    3.9281   -1.6134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7036    0.2470   -1.5180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6529    0.2064   -2.5263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3118   -0.2848   -0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7138   -1.5950   -0.4859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2977   -0.2976    0.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9568    0.2160    2.0075 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0792    1.1243   -0.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5878    2.4112   -0.1747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6592    1.0837    0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1229   -0.1756    0.6374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1092    0.0256    2.1395 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2970   -0.3700    0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2542    0.3293    1.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6932    0.1323    0.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9971   -1.3234    0.6743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0273   -1.9024    2.0697 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3839   -1.6249    0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4224   -0.6412    0.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6998   -1.4071    0.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3606    3.0920   -2.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5376    3.1907   -2.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2653    3.8713   -1.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0986    1.2878   -0.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2150    3.0327    0.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5834    1.3966    0.8183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1232    1.8711    0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5748    2.1676   -1.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6863    1.2503   -2.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1434    0.2518   -2.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8045   -2.2109   -1.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1957   -0.7226   -1.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5507   -2.4399   -2.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3138   -3.1374   -0.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2762   -1.9914   -1.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0609   -3.7844    0.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6565   -3.0404    1.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0786   -3.3838    0.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6319   -2.3574    2.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6760   -1.5875   -0.8515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8958   -1.7731   -0.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6914   -1.8274    1.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1225    0.5429    1.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7511    0.9789    1.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3854    1.8140   -2.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1443    2.6127   -0.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5985    2.5144   -2.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1280    4.5755   -2.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8622   -0.3974   -1.8090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3786   -0.4626   -2.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2315    0.2814    0.0158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7287   -2.1492    0.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9499   -1.3127    1.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4500    0.0482    2.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1602    0.9194   -1.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0736    3.0936   -0.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4189    1.9304    0.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0163    1.3211   -0.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6163    1.0308    2.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0960    0.1018    2.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5654   -0.7664    2.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3638    0.2181   -0.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0494    1.4240    0.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1829    0.0723    2.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2938    0.7166    1.4049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8252    0.5588   -0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0235   -3.0043    1.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2042   -1.5927    2.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0139   -1.6390    2.5121 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6310   -2.6753    0.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1859   -0.0193    1.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8713   -1.4769    1.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6324   -2.4393    0.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5574   -0.9395    0.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 17 30  1  0
 30 31  1  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 40 41  1  0
 41 42  1  0
  7  2  1  0
 40  9  1  0
 41  5  1  0
 38 11  1  0
 35 12  1  0
 33 15  1  0
 28 19  1  0
  1 43  1  0
  1 44  1  0
  1 45  1  0
  2 46  1  0
  3 47  1  0
  3 48  1  0
  4 49  1  0
  4 50  1  0
  7 51  1  0
  7 52  1  0
  9 53  1  0
 10 54  1  0
 10 55  1  0
 11 56  1  0
 12 57  1  0
 13 58  1  0
 13 59  1  0
 14 60  1  0
 14 61  1  0
 15 62  1  0
 16 63  1  0
 16 64  1  0
 17 65  1  0
 19 66  1  0
 21 67  1  0
 22 68  1  0
 22 69  1  0
 23 70  1  0
 24 71  1  0
 25 72  1  0
 26 73  1  0
 27 74  1  0
 28 75  1  0
 29 76  1  0
 30 77  1  0
 31 78  1  0
 32 79  1  0
 32 80  1  0
 34 81  1  0
 34 82  1  0
 34 83  1  0
 35 84  1  0
 36 85  1  0
 36 86  1  0
 37 87  1  0
 37 88  1  0
 39 89  1  0
 39 90  1  0
 39 91  1  0
 40 92  1  0
 41 93  1  0
 42 94  1  0
 42 95  1  0
 42 96  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₃H₅₄O₉

Average Molecular Weight

594.7765

Monoisotopic Molecular Weight

594.376783326

IUPAC Name

2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-15'-oloxy}oxane-3,4,5-triol

Traditional Name

2-(hydroxymethyl)-6-{5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0²,⁹.0⁴,⁸.0¹³,¹⁸]icosane]-15'-oloxy}oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

CC1C2C(CC3C4CCC5CC(OC6OC(CO)C(O)C(O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(C)CO1

InChI Identifier

InChI=1S/C33H54O9/c1-16-7-10-33(39-15-16)17(2)26-24(42-33)12-21-19-6-5-18-11-23(40-30-29(38)28(37)27(36)25(14-34)41-30)22(35)13-32(18,4)20(19)8-9-31(21,26)3/h16-30,34-38H,5-15H2,1-4H3

InChI Key

YTZASGUOZDZYSL-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
2-hydroxysteroid
Hydroxysteroid
Glycosyl compound
O-glycosyl compound
Ketal
Monosaccharide
Oxane
Cyclic alcohol
Tetrahydrofuran
Secondary alcohol
Organoheterocyclic compound
Oxacycle
Acetal
Polyol
Organooxygen compound
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Primary alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0303762)

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.15	ALOGPS
logP	2.49	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	12.21	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	138.07 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	153.19 m³·mol⁻¹	ChemAxon
Polarizability	67.51 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	240.374	32859911
AllCCS	[M+H-H2O]+	239.501	32859911
AllCCS	[M+Na]+	241.367	32859911
AllCCS	[M+NH4]+	241.15	32859911
AllCCS	[M-H]-	220.693	32859911
AllCCS	[M+Na-2H]-	224.35	32859911
AllCCS	[M+HCOO]-	228.498	32859911
DeepCCS	[M-2H]-	270.561	30932474
DeepCCS	[M+Na]+	245.986	30932474

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsicoside A1 10V, Positive-QTOF	splash10-00o1-5001950000-3eede7e61f7c54075f9f	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsicoside A1 20V, Positive-QTOF	splash10-067l-5253900000-66773d2f8bd3355a6d8b	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsicoside A1 40V, Positive-QTOF	splash10-014i-9246200000-544fef3c6fde37e7064e	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsicoside A1 10V, Negative-QTOF	splash10-00nf-5200690000-c6aade3a4985d5067025	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsicoside A1 20V, Negative-QTOF	splash10-01q9-2104920000-a7689f9abd4d4caae54e	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsicoside A1 40V, Negative-QTOF	splash10-02u0-9105600000-0236415b680e7eed00b9	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsicoside A1 10V, Positive-QTOF	splash10-00kb-0000790000-763d1b6c86c03dd12119	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsicoside A1 20V, Positive-QTOF	splash10-0fr2-0102940000-40055ff38eccd3e9ac43	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsicoside A1 40V, Positive-QTOF	splash10-022d-6565940000-c689c77ff18366272fc2	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsicoside A1 10V, Negative-QTOF	splash10-0006-0000090000-e08b9f4be37eff1836bd	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsicoside A1 20V, Negative-QTOF	splash10-000x-5000690000-15ae7e050e4f1ff25f18	2021-10-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Capsicoside A1 40V, Negative-QTOF	splash10-052f-9000610000-b39bf7459c6b179ecfd8	2021-10-21	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020807

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

73800785

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Capsicoside A1 (HMDB0303762)

MOL for HMDB0303762 (Capsicoside A1)

3D MOL for HMDB0303762 (Capsicoside A1)

3D SDF for HMDB0303762 (Capsicoside A1)

3D-SDF for HMDB0303762 (Capsicoside A1)

PDB for HMDB0303762 (Capsicoside A1)

3D PDB for HMDB0303762 (Capsicoside A1)

SMILES for HMDB0303762 (Capsicoside A1)

INCHI for HMDB0303762 (Capsicoside A1)

Structure for HMDB0303762 (Capsicoside A1)

3D Structure for HMDB0303762 (Capsicoside A1)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra