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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:28:24 UTC

Update Date

2022-03-07 02:54:10 UTC

HMDB ID

HMDB0034595

Secondary Accession Numbers

HMDB34595

Metabolite Identification

Common Name

Aginoside progenin

Description

Aginoside progenin, also known as (.+-.)-codamine or DL-codamine, 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 Aginoside progenin.

Structure

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


  Mrv0541 05061307562D          

 54 61  0  0  0  0            999 V2000
    4.3030   -3.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2076   -4.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4351   -3.9046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9810   -3.8035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6399   -3.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1573   -3.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3337   -3.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4540   -3.6564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4446   -1.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6640   -1.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5451   -2.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8046   -3.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0231   -4.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9881   -5.7755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4082   -2.3802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1170   -3.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3319   -3.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0743   -2.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5276   -3.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2507   -2.4728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7215   -2.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2682   -1.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6282   -3.7076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9984   -2.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9311   -2.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6528   -4.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3584   -5.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0648   -3.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1062   -5.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7359   -6.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5523   -4.2531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9123   -6.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0990   -3.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1820   -4.9903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2754   -3.6117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4589   -5.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8804   -3.2101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3512   -3.0662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7452   -2.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8467   -4.0613    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1645   -5.8234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6385   -0.9025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0815   -4.3969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9298   -5.4878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.1892   -6.9623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3759   -4.2051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5420   -7.0582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4693   -2.8265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2223   -2.2464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.8221   -2.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8292   -4.8944    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9051   -4.3489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6353   -5.6796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1155   -2.1473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
 16  1  1  0  0  0  0
 16  5  1  0  0  0  0
 16 15  1  0  0  0  0
 17  2  1  0  0  0  0
 18  9  1  0  0  0  0
 19  6  1  0  0  0  0
 19 18  1  0  0  0  0
 20 10  1  0  0  0  0
 20 18  1  0  0  0  0
 21 11  1  0  0  0  0
 22  9  1  0  0  0  0
 22 21  1  0  0  0  0
 23 12  1  0  0  0  0
 24 11  1  0  0  0  0
 24 23  1  0  0  0  0
 25 10  1  0  0  0  0
 26 13  1  0  0  0  0
 27 14  1  0  0  0  0
 28 17  1  0  0  0  0
 28 25  1  0  0  0  0
 29 26  1  0  0  0  0
 30 29  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 34 27  1  0  0  0  0
 34 31  1  0  0  0  0
 35 33  1  0  0  0  0
 36 32  1  0  0  0  0
 37  3  1  0  0  0  0
 37  7  1  0  0  0  0
 37 20  1  0  0  0  0
 37 28  1  0  0  0  0
 38  4  1  0  0  0  0
 38 12  1  0  0  0  0
 38 19  1  0  0  0  0
 38 21  1  0  0  0  0
 39  8  1  0  0  0  0
 39 17  1  0  0  0  0
 40 13  1  0  0  0  0
 41 14  1  0  0  0  0
 42 22  1  0  0  0  0
 43 23  1  0  0  0  0
 44 29  1  0  0  0  0
 45 30  1  0  0  0  0
 46 31  1  0  0  0  0
 47 32  1  0  0  0  0
 48 33  1  0  0  0  0
 49 15  1  0  0  0  0
 49 39  1  0  0  0  0
 50 24  1  0  0  0  0
 50 35  1  0  0  0  0
 51 26  1  0  0  0  0
 51 36  1  0  0  0  0
 52 27  1  0  0  0  0
 52 35  1  0  0  0  0
 53 34  1  0  0  0  0
 53 36  1  0  0  0  0
 54 25  1  0  0  0  0
 54 39  1  0  0  0  0
M  END

HMDB0034595
     RDKit          3D
Aginoside progenin
118125  0  0  0  0  0  0  0  0999 V2000
  -11.8160   -0.4876    1.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5607   -1.3138    1.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6193   -0.5446    2.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5648    0.0750    1.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8746   -0.8919    0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6125   -1.9352    0.2850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9739   -1.8368    0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7609   -1.3801    1.3812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0226   -2.0347    0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5512   -2.0701    0.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8116   -1.6583   -0.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4098   -1.2635   -0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1649   -1.1766    1.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6631   -1.1437    1.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0474   -2.2631    0.8945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1667    0.1443    0.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3032    0.2502    1.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9291    1.3205    0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8110    2.1090    0.9874 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1469    1.9860    0.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6881    3.1939    0.2360 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0243    3.2256   -0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2149    3.2461   -1.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5839    3.3313   -1.8629 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7977    2.1073    0.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5174    0.8904   -0.0179 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6103    0.0949   -0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6347   -0.9686    0.7301 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9739   -1.3582    0.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2324   -2.2343    1.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4379   -3.3705    1.8629 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3023   -2.0691   -0.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3059   -3.0147   -0.7409 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2643   -1.0025   -1.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1333    0.0103   -1.2807 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8105   -0.4796   -1.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5568    0.4080   -2.5894 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2024    1.9897    1.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1862    3.2035    2.6285 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8524    1.3729    1.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0733    1.4248    2.9601 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0576    2.2848   -0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7236    2.6249   -1.7070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3041    1.8516   -0.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5694    0.3724   -0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3247   -0.4033   -1.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0129    0.0374   -0.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9751    1.1401   -0.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3762    0.7023   -0.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7183   -0.5706   -1.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5567   -0.4131   -2.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0627   -1.1160   -0.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1530   -0.1469   -0.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0524    0.0014   -1.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6788   -1.1510    1.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5870   -0.0036    0.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9699    0.3248    1.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9704   -2.1548    2.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1901   -1.2156    3.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2123    0.2885    2.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9622    0.9146    1.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8331    0.5692    2.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4303   -1.2682   -0.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3757   -2.8856    0.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3985   -3.0586    0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4153   -1.3731    1.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2343   -3.0661    1.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9071   -2.5168   -1.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7280   -2.0444   -0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5381   -0.2525    1.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5269   -2.0996    1.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4313   -1.1108    2.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7151   -3.0032    0.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6386    0.9553    1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8216   -0.7470    0.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4537    0.3696    2.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6046    0.8250   -0.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1807    1.2333   -0.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3938    4.2299    0.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7565    2.3973   -2.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7530    4.1750   -1.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9538    4.2184   -1.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8484    2.3346    0.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5062    0.6933    0.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6316   -0.4476    0.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2777   -2.5421    2.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0046   -1.6657    2.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8048   -4.1261    2.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3077   -2.5398   -0.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5390   -3.9022   -0.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248   -1.4442   -2.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3282    0.6134   -2.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1931   -1.4090   -1.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9517    0.1282   -3.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8486    1.2853    2.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6339    3.1181    3.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0130    0.2703    1.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5287    2.2603    2.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0470    3.2976    0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6423    2.8445   -1.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4982    2.0812   -1.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0199    2.5185   -0.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3257   -1.0941   -2.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7881    0.2535   -2.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0558   -1.0559   -1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0725   -0.1159   -1.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9677    1.8765   -1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6572    1.6591    0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061307562D          

 54 61  0  0  0  0            999 V2000
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    7.2076   -4.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  6  1  0  0  0  0
  8  5  1  0  0  0  0
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 38 21  1  0  0  0  0
 39  8  1  0  0  0  0
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 40 13  1  0  0  0  0
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 54 39  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034595

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1C2C(CC3C4CC(O)C5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(C)CO1

> <INCHI_IDENTIFIER>
InChI=1S/C39H64O15/c1-16-5-8-39(49-15-16)17(2)28-25(54-39)10-20-18-9-22(42)21-11-24(23(43)12-38(21,4)19(18)6-7-37(20,28)3)50-35-33(48)31(46)34(27(14-41)52-35)53-36-32(47)30(45)29(44)26(13-40)51-36/h16-36,40-48H,5-15H2,1-4H3

> <INCHI_KEY>
DQLBLHWGFPEMQR-UHFFFAOYSA-N

> <FORMULA>
C39H64O15

> <MOLECULAR_WEIGHT>
772.9165

> <EXACT_MASS>
772.424521378

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
83.59969137018379

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
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]icosane]-15',19'-dioloxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.54

> <JCHEM_LOGP>
-0.5924547599999984

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.479663298874623

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.937171118218703

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835652988272

> <JCHEM_POLAR_SURFACE_AREA>
237.44999999999993

> <JCHEM_REFRACTIVITY>
187.19650000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
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]icosane]-15',19'-dioloxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034595
     RDKit          3D
Aginoside progenin
118125  0  0  0  0  0  0  0  0999 V2000
  -11.8160   -0.4876    1.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5607   -1.3138    1.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6193   -0.5446    2.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5648    0.0750    1.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8746   -0.8919    0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6125   -1.9352    0.2850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9739   -1.8368    0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7609   -1.3801    1.3812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0226   -2.0347    0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5512   -2.0701    0.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8116   -1.6583   -0.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4098   -1.2635   -0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1649   -1.1766    1.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6631   -1.1437    1.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0474   -2.2631    0.8945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1667    0.1443    0.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3032    0.2502    1.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9291    1.3205    0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8110    2.1090    0.9874 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1469    1.9860    0.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6881    3.1939    0.2360 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0243    3.2256   -0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2149    3.2461   -1.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5839    3.3313   -1.8629 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7977    2.1073    0.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5174    0.8904   -0.0179 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6103    0.0949   -0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6347   -0.9686    0.7301 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9739   -1.3582    0.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2324   -2.2343    1.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4379   -3.3705    1.8629 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3023   -2.0691   -0.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3059   -3.0147   -0.7409 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2643   -1.0025   -1.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1333    0.0103   -1.2807 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8105   -0.4796   -1.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5568    0.4080   -2.5894 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2024    1.9897    1.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1862    3.2035    2.6285 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8524    1.3729    1.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0733    1.4248    2.9601 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0576    2.2848   -0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7236    2.6249   -1.7070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3041    1.8516   -0.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5694    0.3724   -0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3247   -0.4033   -1.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0129    0.0374   -0.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9751    1.1401   -0.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3762    0.7023   -0.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7183   -0.5706   -1.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5567   -0.4131   -2.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0627   -1.1160   -0.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1530   -0.1469   -0.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0524    0.0014   -1.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.2777   -2.5421    2.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0046   -1.6657    2.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8048   -4.1261    2.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3077   -2.5398   -0.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5390   -3.9022   -0.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248   -1.4442   -2.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3282    0.6134   -2.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1931   -1.4090   -1.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9517    0.1282   -3.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8486    1.2853    2.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6339    3.1181    3.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0130    0.2703    1.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5287    2.2603    2.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0470    3.2976    0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6423    2.8445   -1.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4982    2.0812   -1.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0199    2.5185   -0.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3257   -1.0941   -2.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7881    0.2535   -2.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0558   -1.0559   -1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0725   -0.1159   -1.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9677    1.8765   -1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6572    1.6591    0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5537   -0.5209   -3.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1976    0.5843   -2.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.8502    0.8497   -0.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5746    0.7322   -2.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2318   -0.9289   -2.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       8.032  -6.133   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.454  -7.990   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.746  -7.289   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      20.498  -7.100   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.528  -7.075   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.960  -7.189   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.423  -7.279   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      12.047  -6.825   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      19.497  -3.150   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.173  -3.533   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.418  -4.258   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.035  -7.010   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      33.643  -7.671   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      26.111 -10.781   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.095  -4.443   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.552  -5.884   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.686  -6.467   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.805  -4.526   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      19.652  -5.813   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      17.268  -4.616   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      21.880  -4.347   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      21.034  -3.061   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      23.573  -6.921   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      24.264  -5.545   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.805  -4.240   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      32.952  -9.047   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      26.802  -9.405   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.054  -5.760   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      33.798 -10.333   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      33.107 -11.710   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      29.031  -7.939   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      31.570 -11.799   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      28.185  -6.652   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      28.340  -9.315   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      26.647  -6.742   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      30.723 -10.512   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.577  -5.992   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      21.189  -5.724   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.591  -5.384   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      35.181  -7.581   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      24.574 -10.870   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      21.725  -1.685   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      24.419  -8.208   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      35.336 -10.244   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      33.953 -12.996   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      30.568  -7.850   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      30.878 -13.175   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      28.876  -5.276   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      11.615  -4.193   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      25.801  -5.455   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0      31.415  -9.136   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      25.956  -8.118   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      29.186 -10.602   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      13.282  -4.008   0.000  0.00  0.00           O+0
CONECT    1   16                                                            
CONECT    2   17                                                            
CONECT    3   37                                                            
CONECT    4   38                                                            
CONECT    5    8   16                                                       
CONECT    6    7   19                                                       
CONECT    7    6   37                                                       
CONECT    8    5   39                                                       
CONECT    9   18   22                                                       
CONECT   10   20   25                                                       
CONECT   11   21   24                                                       
CONECT   12   23   38                                                       
CONECT   13   26   40                                                       
CONECT   14   27   41                                                       
CONECT   15   16   49                                                       
CONECT   16    1    5   15                                                  
CONECT   17    2   28   39                                                  
CONECT   18    9   19   20                                                  
CONECT   19    6   18   38                                                  
CONECT   20   10   18   37                                                  
CONECT   21   11   22   38                                                  
CONECT   22    9   21   42                                                  
CONECT   23   12   24   43                                                  
CONECT   24   11   23   50                                                  
CONECT   25   10   28   54                                                  
CONECT   26   13   29   51                                                  
CONECT   27   14   34   52                                                  
CONECT   28   17   25   37                                                  
CONECT   29   26   30   44                                                  
CONECT   30   29   32   45                                                  
CONECT   31   33   34   46                                                  
CONECT   32   30   36   47                                                  
CONECT   33   31   35   48                                                  
CONECT   34   27   31   53                                                  
CONECT   35   33   50   52                                                  
CONECT   36   32   51   53                                                  
CONECT   37    3    7   20   28                                             
CONECT   38    4   12   19   21                                             
CONECT   39    8   17   49   54                                             
CONECT   40   13                                                            
CONECT   41   14                                                            
CONECT   42   22                                                            
CONECT   43   23                                                            
CONECT   44   29                                                            
CONECT   45   30                                                            
CONECT   46   31                                                            
CONECT   47   32                                                            
CONECT   48   33                                                            
CONECT   49   15   39                                                       
CONECT   50   24   35                                                       
CONECT   51   26   36                                                       
CONECT   52   27   35                                                       
CONECT   53   34   36                                                       
CONECT   54   25   39                                                       
MASTER        0    0    0    0    0    0    0    0   54    0  122    0
END

COMPND    HMDB0034595
HETATM    1  C1  UNL     1     -11.816  -0.488   1.280  1.00  0.00           C  
HETATM    2  C2  UNL     1     -10.561  -1.314   1.605  1.00  0.00           C  
HETATM    3  C3  UNL     1      -9.619  -0.545   2.473  1.00  0.00           C  
HETATM    4  C4  UNL     1      -8.565   0.075   1.624  1.00  0.00           C  
HETATM    5  C5  UNL     1      -7.875  -0.892   0.701  1.00  0.00           C  
HETATM    6  O1  UNL     1      -8.613  -1.935   0.285  1.00  0.00           O  
HETATM    7  C6  UNL     1      -9.974  -1.837   0.348  1.00  0.00           C  
HETATM    8  O2  UNL     1      -6.761  -1.380   1.381  1.00  0.00           O  
HETATM    9  C7  UNL     1      -6.023  -2.035   0.408  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.551  -2.070   0.769  1.00  0.00           C  
HETATM   11  C9  UNL     1      -3.812  -1.658  -0.479  1.00  0.00           C  
HETATM   12  C10 UNL     1      -2.410  -1.263  -0.230  1.00  0.00           C  
HETATM   13  C11 UNL     1      -2.165  -1.177   1.269  1.00  0.00           C  
HETATM   14  C12 UNL     1      -0.663  -1.144   1.433  1.00  0.00           C  
HETATM   15  O3  UNL     1      -0.047  -2.263   0.895  1.00  0.00           O  
HETATM   16  C13 UNL     1      -0.167   0.144   0.822  1.00  0.00           C  
HETATM   17  C14 UNL     1       1.303   0.250   1.019  1.00  0.00           C  
HETATM   18  C15 UNL     1       1.929   1.321   0.224  1.00  0.00           C  
HETATM   19  O4  UNL     1       2.811   2.109   0.987  1.00  0.00           O  
HETATM   20  C16 UNL     1       4.147   1.986   0.610  1.00  0.00           C  
HETATM   21  O5  UNL     1       4.688   3.194   0.236  1.00  0.00           O  
HETATM   22  C17 UNL     1       6.024   3.226  -0.056  1.00  0.00           C  
HETATM   23  C18 UNL     1       6.215   3.246  -1.551  1.00  0.00           C  
HETATM   24  O6  UNL     1       7.584   3.331  -1.863  1.00  0.00           O  
HETATM   25  C19 UNL     1       6.798   2.107   0.553  1.00  0.00           C  
HETATM   26  O7  UNL     1       6.517   0.890  -0.018  1.00  0.00           O  
HETATM   27  C20 UNL     1       7.610   0.095  -0.224  1.00  0.00           C  
HETATM   28  O8  UNL     1       7.635  -0.969   0.730  1.00  0.00           O  
HETATM   29  C21 UNL     1       8.974  -1.358   0.784  1.00  0.00           C  
HETATM   30  C22 UNL     1       9.232  -2.234   1.965  1.00  0.00           C  
HETATM   31  O9  UNL     1       8.438  -3.371   1.863  1.00  0.00           O  
HETATM   32  C23 UNL     1       9.302  -2.069  -0.515  1.00  0.00           C  
HETATM   33  O10 UNL     1       8.306  -3.015  -0.741  1.00  0.00           O  
HETATM   34  C24 UNL     1       9.264  -1.002  -1.619  1.00  0.00           C  
HETATM   35  O11 UNL     1      10.133   0.010  -1.281  1.00  0.00           O  
HETATM   36  C25 UNL     1       7.811  -0.480  -1.582  1.00  0.00           C  
HETATM   37  O12 UNL     1       7.557   0.408  -2.589  1.00  0.00           O  
HETATM   38  C26 UNL     1       6.202   1.990   1.993  1.00  0.00           C  
HETATM   39  O13 UNL     1       6.186   3.203   2.629  1.00  0.00           O  
HETATM   40  C27 UNL     1       4.852   1.373   1.805  1.00  0.00           C  
HETATM   41  O14 UNL     1       4.073   1.425   2.960  1.00  0.00           O  
HETATM   42  C28 UNL     1       1.058   2.285  -0.496  1.00  0.00           C  
HETATM   43  O15 UNL     1       1.724   2.625  -1.707  1.00  0.00           O  
HETATM   44  C29 UNL     1      -0.304   1.852  -0.869  1.00  0.00           C  
HETATM   45  C30 UNL     1      -0.569   0.372  -0.572  1.00  0.00           C  
HETATM   46  C31 UNL     1       0.325  -0.403  -1.511  1.00  0.00           C  
HETATM   47  C32 UNL     1      -2.013   0.037  -0.876  1.00  0.00           C  
HETATM   48  C33 UNL     1      -2.975   1.140  -0.520  1.00  0.00           C  
HETATM   49  C34 UNL     1      -4.376   0.702  -0.288  1.00  0.00           C  
HETATM   50  C35 UNL     1      -4.718  -0.571  -1.018  1.00  0.00           C  
HETATM   51  C36 UNL     1      -4.557  -0.413  -2.520  1.00  0.00           C  
HETATM   52  C37 UNL     1      -6.063  -1.116  -0.759  1.00  0.00           C  
HETATM   53  C38 UNL     1      -7.153  -0.147  -0.433  1.00  0.00           C  
HETATM   54  C39 UNL     1      -8.052   0.001  -1.642  1.00  0.00           C  
HETATM   55  H1  UNL     1     -12.679  -1.151   1.127  1.00  0.00           H  
HETATM   56  H2  UNL     1     -11.587  -0.004   0.285  1.00  0.00           H  
HETATM   57  H3  UNL     1     -11.970   0.325   1.991  1.00  0.00           H  
HETATM   58  H4  UNL     1     -10.970  -2.155   2.243  1.00  0.00           H  
HETATM   59  H5  UNL     1      -9.190  -1.216   3.238  1.00  0.00           H  
HETATM   60  H6  UNL     1     -10.212   0.289   2.926  1.00  0.00           H  
HETATM   61  H7  UNL     1      -8.962   0.915   1.022  1.00  0.00           H  
HETATM   62  H8  UNL     1      -7.833   0.569   2.328  1.00  0.00           H  
HETATM   63  H9  UNL     1     -10.430  -1.268  -0.516  1.00  0.00           H  
HETATM   64  H10 UNL     1     -10.376  -2.886   0.202  1.00  0.00           H  
HETATM   65  H11 UNL     1      -6.398  -3.059   0.188  1.00  0.00           H  
HETATM   66  H12 UNL     1      -4.415  -1.373   1.605  1.00  0.00           H  
HETATM   67  H13 UNL     1      -4.234  -3.066   1.086  1.00  0.00           H  
HETATM   68  H14 UNL     1      -3.907  -2.517  -1.203  1.00  0.00           H  
HETATM   69  H15 UNL     1      -1.728  -2.044  -0.620  1.00  0.00           H  
HETATM   70  H16 UNL     1      -2.538  -0.253   1.719  1.00  0.00           H  
HETATM   71  H17 UNL     1      -2.527  -2.100   1.757  1.00  0.00           H  
HETATM   72  H18 UNL     1      -0.431  -1.111   2.510  1.00  0.00           H  
HETATM   73  H19 UNL     1      -0.715  -3.003   0.904  1.00  0.00           H  
HETATM   74  H20 UNL     1      -0.639   0.955   1.453  1.00  0.00           H  
HETATM   75  H21 UNL     1       1.822  -0.747   0.825  1.00  0.00           H  
HETATM   76  H22 UNL     1       1.454   0.370   2.128  1.00  0.00           H  
HETATM   77  H23 UNL     1       2.605   0.825  -0.544  1.00  0.00           H  
HETATM   78  H24 UNL     1       4.181   1.233  -0.206  1.00  0.00           H  
HETATM   79  H25 UNL     1       6.394   4.230   0.295  1.00  0.00           H  
HETATM   80  H26 UNL     1       5.757   2.397  -2.073  1.00  0.00           H  
HETATM   81  H27 UNL     1       5.753   4.175  -1.971  1.00  0.00           H  
HETATM   82  H28 UNL     1       7.954   4.218  -1.673  1.00  0.00           H  
HETATM   83  H29 UNL     1       7.848   2.335   0.711  1.00  0.00           H  
HETATM   84  H30 UNL     1       8.506   0.693   0.064  1.00  0.00           H  
HETATM   85  H31 UNL     1       9.632  -0.448   0.805  1.00  0.00           H  
HETATM   86  H32 UNL     1      10.278  -2.542   2.000  1.00  0.00           H  
HETATM   87  H33 UNL     1       9.005  -1.666   2.892  1.00  0.00           H  
HETATM   88  H34 UNL     1       8.805  -4.126   2.418  1.00  0.00           H  
HETATM   89  H35 UNL     1      10.308  -2.540  -0.493  1.00  0.00           H  
HETATM   90  H36 UNL     1       8.539  -3.902  -0.411  1.00  0.00           H  
HETATM   91  H37 UNL     1       9.425  -1.444  -2.600  1.00  0.00           H  
HETATM   92  H38 UNL     1      10.328   0.613  -2.039  1.00  0.00           H  
HETATM   93  H39 UNL     1       7.193  -1.409  -1.735  1.00  0.00           H  
HETATM   94  H40 UNL     1       6.952   0.128  -3.294  1.00  0.00           H  
HETATM   95  H41 UNL     1       6.849   1.285   2.534  1.00  0.00           H  
HETATM   96  H42 UNL     1       6.634   3.118   3.514  1.00  0.00           H  
HETATM   97  H43 UNL     1       5.013   0.270   1.621  1.00  0.00           H  
HETATM   98  H44 UNL     1       3.529   2.260   2.894  1.00  0.00           H  
HETATM   99  H45 UNL     1       1.047   3.298   0.040  1.00  0.00           H  
HETATM  100  H46 UNL     1       2.642   2.845  -1.501  1.00  0.00           H  
HETATM  101  H47 UNL     1      -0.498   2.081  -1.936  1.00  0.00           H  
HETATM  102  H48 UNL     1      -1.020   2.518  -0.319  1.00  0.00           H  
HETATM  103  H49 UNL     1      -0.326  -1.094  -2.105  1.00  0.00           H  
HETATM  104  H50 UNL     1       0.788   0.254  -2.293  1.00  0.00           H  
HETATM  105  H51 UNL     1       1.056  -1.056  -1.012  1.00  0.00           H  
HETATM  106  H52 UNL     1      -2.073  -0.116  -1.971  1.00  0.00           H  
HETATM  107  H53 UNL     1      -2.968   1.876  -1.365  1.00  0.00           H  
HETATM  108  H54 UNL     1      -2.657   1.659   0.433  1.00  0.00           H  
HETATM  109  H55 UNL     1      -4.573   0.546   0.778  1.00  0.00           H  
HETATM  110  H56 UNL     1      -5.035   1.560  -0.592  1.00  0.00           H  
HETATM  111  H57 UNL     1      -5.554  -0.521  -3.041  1.00  0.00           H  
HETATM  112  H58 UNL     1      -4.198   0.584  -2.801  1.00  0.00           H  
HETATM  113  H59 UNL     1      -3.956  -1.261  -2.902  1.00  0.00           H  
HETATM  114  H60 UNL     1      -6.349  -1.742  -1.650  1.00  0.00           H  
HETATM  115  H61 UNL     1      -6.850   0.850  -0.128  1.00  0.00           H  
HETATM  116  H62 UNL     1      -8.986   0.488  -1.276  1.00  0.00           H  
HETATM  117  H63 UNL     1      -7.575   0.732  -2.323  1.00  0.00           H  
HETATM  118  H64 UNL     1      -8.232  -0.929  -2.188  1.00  0.00           H  
CONECT    1    2   55   56   57
CONECT    2    3    7   58
CONECT    3    4   59   60
CONECT    4    5   61   62
CONECT    5    6    8   53
CONECT    6    7
CONECT    7   63   64
CONECT    8    9
CONECT    9   10   52   65
CONECT   10   11   66   67
CONECT   11   12   50   68
CONECT   12   13   47   69
CONECT   13   14   70   71
CONECT   14   15   16   72
CONECT   15   73
CONECT   16   17   45   74
CONECT   17   18   75   76
CONECT   18   19   42   77
CONECT   19   20
CONECT   20   21   40   78
CONECT   21   22
CONECT   22   23   25   79
CONECT   23   24   80   81
CONECT   24   82
CONECT   25   26   38   83
CONECT   26   27
CONECT   27   28   36   84
CONECT   28   29
CONECT   29   30   32   85
CONECT   30   31   86   87
CONECT   31   88
CONECT   32   33   34   89
CONECT   33   90
CONECT   34   35   36   91
CONECT   35   92
CONECT   36   37   93
CONECT   37   94
CONECT   38   39   40   95
CONECT   39   96
CONECT   40   41   97
CONECT   41   98
CONECT   42   43   44   99
CONECT   43  100
CONECT   44   45  101  102
CONECT   45   46   47
CONECT   46  103  104  105
CONECT   47   48  106
CONECT   48   49  107  108
CONECT   49   50  109  110
CONECT   50   51   52
CONECT   51  111  112  113
CONECT   52   53  114
CONECT   53   54  115
CONECT   54  116  117  118
END

HMDB0034595
     RDKit          3D
Aginoside progenin
118125  0  0  0  0  0  0  0  0999 V2000
  -11.8160   -0.4876    1.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5607   -1.3138    1.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6193   -0.5446    2.4729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5648    0.0750    1.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8746   -0.8919    0.7009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6125   -1.9352    0.2850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9739   -1.8368    0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7609   -1.3801    1.3812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0226   -2.0347    0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5512   -2.0701    0.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8116   -1.6583   -0.4790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4098   -1.2635   -0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1649   -1.1766    1.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6631   -1.1437    1.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0474   -2.2631    0.8945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1667    0.1443    0.8215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3032    0.2502    1.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9291    1.3205    0.2245 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8110    2.1090    0.9874 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1469    1.9860    0.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6881    3.1939    0.2360 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0243    3.2256   -0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2149    3.2461   -1.5510 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5839    3.3313   -1.8629 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7977    2.1073    0.5532 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5174    0.8904   -0.0179 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6103    0.0949   -0.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6347   -0.9686    0.7301 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9739   -1.3582    0.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2324   -2.2343    1.9653 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4379   -3.3705    1.8629 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3023   -2.0691   -0.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3059   -3.0147   -0.7409 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2643   -1.0025   -1.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1333    0.0103   -1.2807 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8105   -0.4796   -1.5818 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5568    0.4080   -2.5894 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2024    1.9897    1.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1862    3.2035    2.6285 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8524    1.3729    1.8047 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0733    1.4248    2.9601 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0576    2.2848   -0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7236    2.6249   -1.7070 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3041    1.8516   -0.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5694    0.3724   -0.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3247   -0.4033   -1.5110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0129    0.0374   -0.8763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9751    1.1401   -0.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3762    0.7023   -0.2881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7183   -0.5706   -1.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5567   -0.4131   -2.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0627   -1.1160   -0.7589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1530   -0.1469   -0.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0524    0.0014   -1.6420 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6788   -1.1510    1.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5870   -0.0036    0.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9699    0.3248    1.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9704   -2.1548    2.2427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1901   -1.2156    3.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2123    0.2885    2.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9622    0.9146    1.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8331    0.5692    2.3275 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4303   -1.2682   -0.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3757   -2.8856    0.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3985   -3.0586    0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4153   -1.3731    1.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2343   -3.0661    1.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9071   -2.5168   -1.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7280   -2.0444   -0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5381   -0.2525    1.7189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5269   -2.0996    1.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4313   -1.1108    2.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7151   -3.0032    0.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6386    0.9553    1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8216   -0.7470    0.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4537    0.3696    2.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6046    0.8250   -0.5444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1807    1.2333   -0.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3938    4.2299    0.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7565    2.3973   -2.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7530    4.1750   -1.9709 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9538    4.2184   -1.6727 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8484    2.3346    0.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5062    0.6933    0.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6316   -0.4476    0.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2777   -2.5421    2.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0046   -1.6657    2.8923 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8048   -4.1261    2.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3077   -2.5398   -0.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5390   -3.9022   -0.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4248   -1.4442   -2.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3282    0.6134   -2.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1931   -1.4090   -1.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9517    0.1282   -3.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8486    1.2853    2.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6339    3.1181    3.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0130    0.2703    1.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5287    2.2603    2.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0470    3.2976    0.0399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6423    2.8445   -1.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4982    2.0812   -1.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0199    2.5185   -0.3186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3257   -1.0941   -2.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7881    0.2535   -2.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0558   -1.0559   -1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0725   -0.1159   -1.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9677    1.8765   -1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6572    1.6591    0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5733    0.5457    0.7781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0352    1.5599   -0.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5537   -0.5209   -3.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1976    0.5843   -2.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9556   -1.2612   -2.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3486   -1.7416   -1.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8502    0.8497   -0.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9861    0.4880   -1.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5746    0.7322   -2.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2318   -0.9289   -2.1876 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(+)-Codamine	HMDB
(.+-.)-codamine	HMDB
Codamine	HMDB
DL-Codamine	HMDB

Chemical Formula

C₃₉H₆₄O₁₅

Average Molecular Weight

772.9165

Monoisotopic Molecular Weight

772.424521378

IUPAC Name

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]icosane]-15',19'-dioloxy}oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

CAS Registry Number

61478-53-3

SMILES

CC1C2C(CC3C4CC(O)C5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(C)CO1

InChI Identifier

InChI=1S/C39H64O15/c1-16-5-8-39(49-15-16)17(2)28-25(54-39)10-20-18-9-22(42)21-11-24(23(43)12-38(21,4)19(18)6-7-37(20,28)3)50-35-33(48)31(46)34(27(14-41)52-35)53-36-32(47)30(45)29(44)26(13-40)51-36/h16-36,40-48H,5-15H2,1-4H3

InChI Key

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

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0034595)

Biofluid or Excreta

Urine (HMDB: HMDB0034595)

Tissue substructure

Hepatic tissue (HMDB: HMDB0034595)

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034595)

Source

Endogenous

Endogenous (HMDB: HMDB0034595)

Plant

Plant (HMDB: HMDB0034595)

Animal

Animal (HMDB: HMDB0034595)

Exogenous

Food

Food (HMDB: HMDB0034595)

Herb and spice

Herb

Welsh onion (FooDB: FOOD00241)

Vegetable

Onion-family vegetable

Garden onion (FooDB: FOOD00006)
Garden onion (var.) (FooDB: FOOD00226)
Onion-family vegetables (FooDB: FOOD00855)
Green onion (FooDB: FOOD00963)
Red onion (FooDB: FOOD00962)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0034595)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0034595)

Cellular process

Cell signaling (HMDB: HMDB0034595)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0034595)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0034595)

Nutrient

Nutrient (HMDB: HMDB0034595)

Molecular messenger

Signaling molecule (HMDB: HMDB0034595)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034595)

Emulsifier (HMDB: HMDB0034595)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	249 - 251 °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	0.79 g/L	ALOGPS
logP	-0.54	ALOGPS
logP	-0.59	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	11.94	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	237.45 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	187.2 m³·mol⁻¹	ChemAxon
Polarizability	83.6 Å³	ChemAxon
Number of Rings	8	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
DarkChem	[M+H]+	269.895	31661259
DarkChem	[M-H]-	256.097	31661259
DeepCCS	[M-2H]-	301.502	30932474
DeepCCS	[M+Na]+	275.691	30932474
AllCCS	[M+H]+	265.6	32859911
AllCCS	[M+H-H2O]+	265.6	32859911
AllCCS	[M+NH4]+	265.5	32859911
AllCCS	[M+Na]+	265.5	32859911
AllCCS	[M-H]-	247.3	32859911
AllCCS	[M+Na-2H]-	252.5	32859911
AllCCS	[M+HCOO]-	258.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Aginoside progenin	CC1C2C(CC3C4CC(O)C5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(C)CO1	3882.6	Standard polar	33892256
Aginoside progenin	CC1C2C(CC3C4CC(O)C5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(C)CO1	4974.9	Standard non polar	33892256
Aginoside progenin	CC1C2C(CC3C4CC(O)C5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(O)C7O)C(O)C6O)C(O)CC5(C)C4CCC23C)OC11CCC(C)CO1	5940.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Aginoside progenin GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aginoside progenin GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aginoside progenin GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aginoside progenin GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aginoside progenin GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aginoside progenin GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aginoside progenin GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aginoside progenin GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aginoside progenin GC-MS (TMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aginoside progenin GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aginoside progenin GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aginoside progenin GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aginoside progenin GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aginoside progenin GC-MS (TBDMS_1_5) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aginoside progenin GC-MS (TBDMS_1_6) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aginoside progenin GC-MS (TBDMS_1_7) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aginoside progenin GC-MS (TBDMS_1_8) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Aginoside progenin GC-MS (TBDMS_1_9) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aginoside progenin 10V, Positive-QTOF	splash10-0bu4-3000943800-5fe5b472756dac8d6770	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aginoside progenin 20V, Positive-QTOF	splash10-01pn-1102932100-d6da17407d14304feccb	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aginoside progenin 40V, Positive-QTOF	splash10-0002-7202920100-a2d4cba865946b8c3064	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aginoside progenin 10V, Negative-QTOF	splash10-0l91-5311524900-77967a7fa04a082fcc5d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aginoside progenin 20V, Negative-QTOF	splash10-002b-2301931200-ab2a00b57d5034863c08	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aginoside progenin 40V, Negative-QTOF	splash10-00mk-7601910000-4eff7283bf9c31f46d77	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aginoside progenin 10V, Positive-QTOF	splash10-022a-0600122900-4ab7b5ef9f4099fbc720	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aginoside progenin 20V, Positive-QTOF	splash10-03e9-4900534400-2d9bc54639590f2fc8f8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aginoside progenin 40V, Positive-QTOF	splash10-01vk-9500101000-d61ba77ed60ccba8758f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aginoside progenin 10V, Negative-QTOF	splash10-00di-0000012900-9a382d110253bb04fed8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aginoside progenin 20V, Negative-QTOF	splash10-05fr-5200114900-b7615d9235e001b64368	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Aginoside progenin 40V, Negative-QTOF	splash10-0a4j-9210732100-a937b8de69f306fcb481	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

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

FDB013111

KNApSAcK ID

C00025654

Chemspider ID

80700

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

89421

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 Aginoside progenin (HMDB0034595)

MOL for HMDB0034595 (Aginoside progenin)

3D MOL for HMDB0034595 (Aginoside progenin)

3D SDF for HMDB0034595 (Aginoside progenin)

3D-SDF for HMDB0034595 (Aginoside progenin)

PDB for HMDB0034595 (Aginoside progenin)

3D PDB for HMDB0034595 (Aginoside progenin)

SMILES for HMDB0034595 (Aginoside progenin)

INCHI for HMDB0034595 (Aginoside progenin)

Structure for HMDB0034595 (Aginoside progenin)

3D Structure for HMDB0034595 (Aginoside progenin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra