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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:34:55 UTC

Update Date

2022-03-07 02:54:12 UTC

HMDB ID

HMDB0034683

Secondary Accession Numbers

HMDB34683

Metabolite Identification

Common Name

(3alphaOH,20S,24S)-3,19:20,24-Diepoxydammarane-3,25-diol

Description

(3alphaOH,20S,24S)-3,19:20,24-Diepoxydammarane-3,25-diol belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton (3alphaOH,20S,24S)-3,19:20,24-Diepoxydammarane-3,25-diol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 05061308002D          

 34 39  0  0  0  0            999 V2000
   -1.9970   -1.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2809   -1.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5681   -1.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5713   -0.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5623    0.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1771   -2.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7098   -1.8387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2377   -2.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2310   -0.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1416   -0.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9272   -0.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4095    0.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9220    0.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1384    0.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5777    1.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2906    0.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2874   -0.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0002   -0.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7163   -0.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4291   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4259   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1388   -1.8442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3660   -1.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3662    1.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1739    1.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9288    1.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4785    1.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0632    2.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2569    2.5119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7284    4.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3958    3.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6408    3.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1508    3.1089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0173   -0.8400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 29  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 31  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 23 34  1  0  0  0  0
 21 34  1  0  0  0  0
M  END

HMDB0034683
     RDKit          3D
(3alphaOH,20S,24S)-3,19:20,24-Diepoxydammarane-3,25-diol
 84 89  0  0  0  0  0  0  0  0999 V2000
    6.9071    2.2297   -0.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0829    1.0618   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9473    0.0092    0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1664    1.5397    0.9022 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2570    0.4581   -1.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3435    1.5446   -1.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1402    0.6923   -2.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1848   -0.4441   -1.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0148   -1.7188   -1.9871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2732   -0.4725   -0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4538   -1.6944    0.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566   -1.7519    1.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0682   -1.3269    0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1095   -2.6246   -0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8100   -0.3697   -0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4166    1.0714   -0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5795    1.4310    0.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7033    0.4349    1.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8801    0.6887    0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7509    1.8032    0.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6962    2.3876   -0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9208    1.2878   -1.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9788    1.6540   -2.0097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7675    1.2325   -1.9617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5813    1.2131   -1.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1509   -0.0450   -0.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7326   -0.9760   -1.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1355    0.0378    0.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7661   -0.4791   -0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6775   -1.4170    1.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2617   -2.0068    0.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2036   -0.9520    1.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9936   -1.2104    2.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4964   -0.5440   -0.6528 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3414    2.0340   -1.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3051    3.1526   -0.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7400    2.4214    0.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -0.6549    1.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6091    0.5391    1.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5355   -0.5637   -0.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5509    2.3068    1.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9318    0.1243   -1.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7534    2.1080   -2.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9955    2.1758   -0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2936    1.3458   -2.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3849    0.4025   -3.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9869   -1.9241   -2.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5673   -2.5808   -1.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5569   -1.5171   -2.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5291    0.3876    0.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7256   -2.6137    0.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2619   -1.5596    1.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2334   -1.0436    2.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0191   -2.8088    1.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9024   -3.0385   -0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6094   -3.4097    0.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5394   -2.4317   -1.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6838   -0.6528   -1.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0965    1.4983   -1.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3281    1.7179    0.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0152    1.6202    1.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0224    2.4152    0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0588    0.7567    2.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0397    2.5714    1.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2135    1.3476    1.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6208    2.7740    0.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1717    3.2294   -0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0575    1.1901   -2.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9758    0.4256   -1.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1788    2.2147   -1.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2465   -0.7578   -2.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8200   -0.8215   -1.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4861   -2.0243   -1.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7645   -0.4730    1.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0909   -0.5221    0.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2441   -2.3342   -0.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0399   -1.2036    3.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6000   -2.1960    2.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
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  8 10  1  0
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 13 15  1  0
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 22 23  1  0
 22 24  1  0
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 29 30  1  0
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 31 32  1  0
 32 33  1  0
  8 34  1  0
 34  5  1  0
 15 10  1  0
 32 18  1  0
 32 13  1  0
 25 19  1  0
 29 19  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
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 15 58  1  0
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 16 60  1  0
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 30 78  1  0
 30 79  1  0
 31 80  1  0
 31 81  1  0
 33 82  1  0
 33 83  1  0
 33 84  1  0
M  END


  Mrv0541 05061308002D          

 34 39  0  0  0  0            999 V2000
   -1.9970   -1.4234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2809   -1.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5681   -1.4178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5713   -0.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5623    0.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1771   -2.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7098   -1.8387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2377   -2.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2310   -0.9976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1416   -0.1775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9272   -0.4294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4095    0.2399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9220    0.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1384    0.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2906    0.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2874   -0.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0002   -0.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7163   -0.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4291   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4259   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1388   -1.8442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3660   -1.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3662    1.8595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1739    1.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9288    1.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4785    1.9737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0632    2.6866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2569    2.5119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7284    4.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3958    3.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6408    3.7742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1508    3.1089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0173   -0.8400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 29  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 31  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 23 34  1  0  0  0  0
 21 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034683

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(O)C1CCC(C)(O1)C1CCC2(C)C1CCC1C2(C)CCC2C(C)(C)C3(O)CCC12CO3

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O4/c1-24(2)21-11-14-27(6)22(29(21)16-17-30(24,32)33-18-29)9-8-19-20(10-13-26(19,27)5)28(7)15-12-23(34-28)25(3,4)31/h19-23,31-32H,8-18H2,1-7H3

> <INCHI_KEY>
VQVGNVXQGAGQRV-UHFFFAOYSA-N

> <FORMULA>
C30H50O4

> <MOLECULAR_WEIGHT>
474.7156

> <EXACT_MASS>
474.370910088

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
56.418619834328446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-9,10,14,14-tetramethyl-16-oxapentacyclo[13.2.2.0¹,¹³.0²,¹⁰.0⁵,⁹]nonadecan-15-ol

> <ALOGPS_LOGP>
4.56

> <JCHEM_LOGP>
5.324514271666665

> <ALOGPS_LOGS>
-6.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.326321841385937

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.684017866917213

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0939011853446026

> <JCHEM_POLAR_SURFACE_AREA>
58.92

> <JCHEM_REFRACTIVITY>
134.32319999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-9,10,14,14-tetramethyl-16-oxapentacyclo[13.2.2.0¹,¹³.0²,¹⁰.0⁵,⁹]nonadecan-15-ol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034683
     RDKit          3D
(3alphaOH,20S,24S)-3,19:20,24-Diepoxydammarane-3,25-diol
 84 89  0  0  0  0  0  0  0  0999 V2000
    6.9071    2.2297   -0.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0829    1.0618   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9473    0.0092    0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1664    1.5397    0.9022 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2570    0.4581   -1.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3435    1.5446   -1.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1402    0.6923   -2.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1848   -0.4441   -1.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0148   -1.7188   -1.9871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2732   -0.4725   -0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4538   -1.6944    0.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566   -1.7519    1.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0682   -1.3269    0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1095   -2.6246   -0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8100   -0.3697   -0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4166    1.0714   -0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5795    1.4310    0.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7033    0.4349    1.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8801    0.6887    0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7509    1.8032    0.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6962    2.3876   -0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9208    1.2878   -1.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9788    1.6540   -2.0097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7675    1.2325   -1.9617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5813    1.2131   -1.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1509   -0.0450   -0.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7326   -0.9760   -1.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1355    0.0378    0.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7661   -0.4791   -0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6775   -1.4170    1.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2617   -2.0068    0.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2036   -0.9520    1.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9936   -1.2104    2.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4964   -0.5440   -0.6528 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3414    2.0340   -1.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3051    3.1526   -0.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7400    2.4214    0.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -0.6549    1.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6091    0.5391    1.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5355   -0.5637   -0.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5509    2.3068    1.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9318    0.1243   -1.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7534    2.1080   -2.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9955    2.1758   -0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2936    1.3458   -2.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3849    0.4025   -3.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9869   -1.9241   -2.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5673   -2.5808   -1.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5569   -1.5171   -2.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5291    0.3876    0.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7256   -2.6137    0.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2619   -1.5596    1.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2334   -1.0436    2.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0191   -2.8088    1.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9024   -3.0385   -0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6094   -3.4097    0.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5394   -2.4317   -1.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6838   -0.6528   -1.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0965    1.4983   -1.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3281    1.7179    0.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0152    1.6202    1.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0224    2.4152    0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0588    0.7567    2.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0397    2.5714    1.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2135    1.3476    1.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6208    2.7740    0.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1717    3.2294   -0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0575    1.1901   -2.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9758    0.4256   -1.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1788    2.2147   -1.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2465   -0.7578   -2.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8200   -0.8215   -1.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4861   -2.0243   -1.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7645   -0.4730    1.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0909   -0.5221    0.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4558    1.0396    0.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3846   -1.0449   -1.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3729   -2.2582    0.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7332   -0.8494    2.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2441   -2.3342   -0.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2013   -2.9004    1.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0399   -1.2036    3.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4970   -0.3588    3.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6000   -2.1960    2.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 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
 22 24  1  0
 24 25  1  0
 22 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  8 34  1  0
 34  5  1  0
 15 10  1  0
 32 18  1  0
 32 13  1  0
 25 19  1  0
 29 19  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
  9 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 14 55  1  0
 14 56  1  0
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 15 58  1  0
 16 59  1  0
 16 60  1  0
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 17 62  1  0
 18 63  1  0
 20 64  1  0
 20 65  1  0
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 23 68  1  0
 25 69  1  0
 25 70  1  0
 27 71  1  0
 27 72  1  0
 27 73  1  0
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 28 75  1  0
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 30 78  1  0
 30 79  1  0
 31 80  1  0
 31 81  1  0
 33 82  1  0
 33 83  1  0
 33 84  1  0
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      -3.728  -2.657   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.391  -3.422   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.060  -2.647   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.066  -1.107   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.050   0.274   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.064  -4.608   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.058  -3.432   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.044  -4.616   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.431  -1.862   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.264  -0.331   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.731  -0.802   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.631   0.448   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.721   1.690   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.258   1.209   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.078   1.973   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.409   1.198   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.403  -0.342   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.734  -1.117   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.070  -0.352   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.401  -1.127   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.395  -2.667   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -7.726  -3.443   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.417  -2.276   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.684   3.471   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.191   3.157   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.600   2.536   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.627   3.684   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.851   5.015   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.346   4.689   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       5.093   7.833   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.472   6.424   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.063   7.045   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.881   5.803   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -5.632  -1.568   0.000  0.00  0.00           O+0
CONECT    1    2    7   18                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   10   17                                             
CONECT    5    4                                                            
CONECT    6    7                                                            
CONECT    7    1    6    8   21                                             
CONECT    8    7                                                            
CONECT    9   10                                                            
CONECT   10    4    9   11   14                                             
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   25                                                  
CONECT   14   10   13   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17    4   16   18                                                  
CONECT   18    1   17   19   23                                             
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21    7   20   22   34                                             
CONECT   22   21                                                            
CONECT   23   18   34                                                       
CONECT   24   25                                                            
CONECT   25   13   24   26   29                                             
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   31                                                  
CONECT   29   25   28                                                       
CONECT   30   31                                                            
CONECT   31   28   30   32   33                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   23   21                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   78    0
END

COMPND    HMDB0034683
HETATM    1  C1  UNL     1       6.907   2.230  -0.551  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.083   1.062  -0.032  1.00  0.00           C  
HETATM    3  C3  UNL     1       6.947   0.009   0.619  1.00  0.00           C  
HETATM    4  O1  UNL     1       5.166   1.540   0.902  1.00  0.00           O  
HETATM    5  C4  UNL     1       5.257   0.458  -1.172  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.344   1.545  -1.663  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.140   0.692  -2.094  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.185  -0.444  -1.179  1.00  0.00           C  
HETATM    9  C8  UNL     1       3.015  -1.719  -1.987  1.00  0.00           C  
HETATM   10  C9  UNL     1       2.273  -0.473  -0.020  1.00  0.00           C  
HETATM   11  C10 UNL     1       2.454  -1.694   0.809  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.157  -1.752   1.556  1.00  0.00           C  
HETATM   13  C12 UNL     1       0.068  -1.327   0.546  1.00  0.00           C  
HETATM   14  C13 UNL     1      -0.109  -2.625  -0.267  1.00  0.00           C  
HETATM   15  C14 UNL     1       0.810  -0.370  -0.280  1.00  0.00           C  
HETATM   16  C15 UNL     1       0.417   1.071  -0.202  1.00  0.00           C  
HETATM   17  C16 UNL     1      -0.579   1.431   0.824  1.00  0.00           C  
HETATM   18  C17 UNL     1      -1.703   0.435   1.029  1.00  0.00           C  
HETATM   19  C18 UNL     1      -2.880   0.689   0.172  1.00  0.00           C  
HETATM   20  C19 UNL     1      -3.751   1.803   0.790  1.00  0.00           C  
HETATM   21  C20 UNL     1      -4.696   2.388  -0.186  1.00  0.00           C  
HETATM   22  C21 UNL     1      -4.921   1.288  -1.228  1.00  0.00           C  
HETATM   23  O2  UNL     1      -5.979   1.654  -2.010  1.00  0.00           O  
HETATM   24  O3  UNL     1      -3.768   1.233  -1.962  1.00  0.00           O  
HETATM   25  C22 UNL     1      -2.581   1.213  -1.227  1.00  0.00           C  
HETATM   26  C23 UNL     1      -5.151  -0.045  -0.497  1.00  0.00           C  
HETATM   27  C24 UNL     1      -5.733  -0.976  -1.572  1.00  0.00           C  
HETATM   28  C25 UNL     1      -6.135   0.038   0.603  1.00  0.00           C  
HETATM   29  C26 UNL     1      -3.766  -0.479  -0.098  1.00  0.00           C  
HETATM   30  C27 UNL     1      -3.677  -1.417   1.052  1.00  0.00           C  
HETATM   31  C28 UNL     1      -2.262  -2.007   0.886  1.00  0.00           C  
HETATM   32  C29 UNL     1      -1.204  -0.952   1.200  1.00  0.00           C  
HETATM   33  C30 UNL     1      -0.994  -1.210   2.717  1.00  0.00           C  
HETATM   34  O4  UNL     1       4.496  -0.544  -0.653  1.00  0.00           O  
HETATM   35  H1  UNL     1       7.341   2.034  -1.543  1.00  0.00           H  
HETATM   36  H2  UNL     1       6.305   3.153  -0.619  1.00  0.00           H  
HETATM   37  H3  UNL     1       7.740   2.421   0.155  1.00  0.00           H  
HETATM   38  H4  UNL     1       6.278  -0.655   1.200  1.00  0.00           H  
HETATM   39  H5  UNL     1       7.609   0.539   1.335  1.00  0.00           H  
HETATM   40  H6  UNL     1       7.536  -0.564  -0.122  1.00  0.00           H  
HETATM   41  H7  UNL     1       5.551   2.307   1.363  1.00  0.00           H  
HETATM   42  H8  UNL     1       5.932   0.124  -1.987  1.00  0.00           H  
HETATM   43  H9  UNL     1       4.753   2.108  -2.517  1.00  0.00           H  
HETATM   44  H10 UNL     1       3.995   2.176  -0.838  1.00  0.00           H  
HETATM   45  H11 UNL     1       2.294   1.346  -2.141  1.00  0.00           H  
HETATM   46  H12 UNL     1       3.385   0.402  -3.159  1.00  0.00           H  
HETATM   47  H13 UNL     1       1.987  -1.924  -2.282  1.00  0.00           H  
HETATM   48  H14 UNL     1       3.567  -2.581  -1.561  1.00  0.00           H  
HETATM   49  H15 UNL     1       3.557  -1.517  -2.961  1.00  0.00           H  
HETATM   50  H16 UNL     1       2.529   0.388   0.676  1.00  0.00           H  
HETATM   51  H17 UNL     1       2.726  -2.614   0.279  1.00  0.00           H  
HETATM   52  H18 UNL     1       3.262  -1.560   1.581  1.00  0.00           H  
HETATM   53  H19 UNL     1       1.233  -1.044   2.386  1.00  0.00           H  
HETATM   54  H20 UNL     1       1.019  -2.809   1.863  1.00  0.00           H  
HETATM   55  H21 UNL     1       0.902  -3.039  -0.467  1.00  0.00           H  
HETATM   56  H22 UNL     1      -0.609  -3.410   0.331  1.00  0.00           H  
HETATM   57  H23 UNL     1      -0.539  -2.432  -1.257  1.00  0.00           H  
HETATM   58  H24 UNL     1       0.684  -0.653  -1.371  1.00  0.00           H  
HETATM   59  H25 UNL     1       0.096   1.498  -1.201  1.00  0.00           H  
HETATM   60  H26 UNL     1       1.328   1.718   0.010  1.00  0.00           H  
HETATM   61  H27 UNL     1      -0.015   1.620   1.787  1.00  0.00           H  
HETATM   62  H28 UNL     1      -1.022   2.415   0.567  1.00  0.00           H  
HETATM   63  H29 UNL     1      -2.059   0.757   2.066  1.00  0.00           H  
HETATM   64  H30 UNL     1      -3.040   2.571   1.171  1.00  0.00           H  
HETATM   65  H31 UNL     1      -4.214   1.348   1.685  1.00  0.00           H  
HETATM   66  H32 UNL     1      -5.621   2.774   0.229  1.00  0.00           H  
HETATM   67  H33 UNL     1      -4.172   3.229  -0.715  1.00  0.00           H  
HETATM   68  H34 UNL     1      -6.058   1.190  -2.872  1.00  0.00           H  
HETATM   69  H35 UNL     1      -1.976   0.426  -1.721  1.00  0.00           H  
HETATM   70  H36 UNL     1      -2.179   2.215  -1.234  1.00  0.00           H  
HETATM   71  H37 UNL     1      -5.246  -0.758  -2.545  1.00  0.00           H  
HETATM   72  H38 UNL     1      -6.820  -0.821  -1.572  1.00  0.00           H  
HETATM   73  H39 UNL     1      -5.486  -2.024  -1.294  1.00  0.00           H  
HETATM   74  H40 UNL     1      -5.764  -0.473   1.540  1.00  0.00           H  
HETATM   75  H41 UNL     1      -7.091  -0.522   0.374  1.00  0.00           H  
HETATM   76  H42 UNL     1      -6.456   1.040   0.900  1.00  0.00           H  
HETATM   77  H43 UNL     1      -3.385  -1.045  -1.005  1.00  0.00           H  
HETATM   78  H44 UNL     1      -4.373  -2.258   0.999  1.00  0.00           H  
HETATM   79  H45 UNL     1      -3.733  -0.849   2.003  1.00  0.00           H  
HETATM   80  H46 UNL     1      -2.244  -2.334  -0.174  1.00  0.00           H  
HETATM   81  H47 UNL     1      -2.201  -2.900   1.498  1.00  0.00           H  
HETATM   82  H48 UNL     1      -2.040  -1.204   3.153  1.00  0.00           H  
HETATM   83  H49 UNL     1      -0.497  -0.359   3.196  1.00  0.00           H  
HETATM   84  H50 UNL     1      -0.600  -2.196   2.920  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3    4    5
CONECT    3   38   39   40
CONECT    4   41
CONECT    5    6   34   42
CONECT    6    7   43   44
CONECT    7    8   45   46
CONECT    8    9   10   34
CONECT    9   47   48   49
CONECT   10   11   15   50
CONECT   11   12   51   52
CONECT   12   13   53   54
CONECT   13   14   15   32
CONECT   14   55   56   57
CONECT   15   16   58
CONECT   16   17   59   60
CONECT   17   18   61   62
CONECT   18   19   32   63
CONECT   19   20   25   29
CONECT   20   21   64   65
CONECT   21   22   66   67
CONECT   22   23   24   26
CONECT   23   68
CONECT   24   25
CONECT   25   69   70
CONECT   26   27   28   29
CONECT   27   71   72   73
CONECT   28   74   75   76
CONECT   29   30   77
CONECT   30   31   78   79
CONECT   31   32   80   81
CONECT   32   33
CONECT   33   82   83   84
END

HMDB0034683
     RDKit          3D
(3alphaOH,20S,24S)-3,19:20,24-Diepoxydammarane-3,25-diol
 84 89  0  0  0  0  0  0  0  0999 V2000
    6.9071    2.2297   -0.5512 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0829    1.0618   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9473    0.0092    0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1664    1.5397    0.9022 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2570    0.4581   -1.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3435    1.5446   -1.6626 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1402    0.6923   -2.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1848   -0.4441   -1.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0148   -1.7188   -1.9871 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2732   -0.4725   -0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4538   -1.6944    0.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566   -1.7519    1.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0682   -1.3269    0.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1095   -2.6246   -0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8100   -0.3697   -0.2796 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4166    1.0714   -0.2020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5795    1.4310    0.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7033    0.4349    1.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8801    0.6887    0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7509    1.8032    0.7898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6962    2.3876   -0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9208    1.2878   -1.2279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9788    1.6540   -2.0097 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7675    1.2325   -1.9617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5813    1.2131   -1.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1509   -0.0450   -0.4972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7326   -0.9760   -1.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1355    0.0378    0.6029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7661   -0.4791   -0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6775   -1.4170    1.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2617   -2.0068    0.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2036   -0.9520    1.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9936   -1.2104    2.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4964   -0.5440   -0.6528 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3414    2.0340   -1.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3051    3.1526   -0.6189 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7400    2.4214    0.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -0.6549    1.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6091    0.5391    1.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5355   -0.5637   -0.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5509    2.3068    1.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9318    0.1243   -1.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7534    2.1080   -2.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9955    2.1758   -0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2936    1.3458   -2.1408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3849    0.4025   -3.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9869   -1.9241   -2.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5673   -2.5808   -1.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5569   -1.5171   -2.9612 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5291    0.3876    0.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7256   -2.6137    0.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2619   -1.5596    1.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2334   -1.0436    2.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0191   -2.8088    1.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9024   -3.0385   -0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6094   -3.4097    0.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5394   -2.4317   -1.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6838   -0.6528   -1.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0965    1.4983   -1.2010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3281    1.7179    0.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0152    1.6202    1.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0224    2.4152    0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0588    0.7567    2.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0397    2.5714    1.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2135    1.3476    1.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6208    2.7740    0.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1717    3.2294   -0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0575    1.1901   -2.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9758    0.4256   -1.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1788    2.2147   -1.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2465   -0.7578   -2.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8200   -0.8215   -1.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4861   -2.0243   -1.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7645   -0.4730    1.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0909   -0.5221    0.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4558    1.0396    0.8998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3846   -1.0449   -1.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3729   -2.2582    0.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7332   -0.8494    2.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2441   -2.3342   -0.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2013   -2.9004    1.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0399   -1.2036    3.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4970   -0.3588    3.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6000   -2.1960    2.9197 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 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
 22 24  1  0
 24 25  1  0
 22 26  1  0
 26 27  1  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
  8 34  1  0
 34  5  1  0
 15 10  1  0
 32 18  1  0
 32 13  1  0
 25 19  1  0
 29 19  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  5 42  1  0
  6 43  1  0
  6 44  1  0
  7 45  1  0
  7 46  1  0
  9 47  1  0
  9 48  1  0
  9 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 14 55  1  0
 14 56  1  0
 14 57  1  0
 15 58  1  0
 16 59  1  0
 16 60  1  0
 17 61  1  0
 17 62  1  0
 18 63  1  0
 20 64  1  0
 20 65  1  0
 21 66  1  0
 21 67  1  0
 23 68  1  0
 25 69  1  0
 25 70  1  0
 27 71  1  0
 27 72  1  0
 27 73  1  0
 28 74  1  0
 28 75  1  0
 28 76  1  0
 29 77  1  0
 30 78  1  0
 30 79  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₃₀H₅₀O₄

Average Molecular Weight

474.7156

Monoisotopic Molecular Weight

474.370910088

IUPAC Name

6-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-9,10,14,14-tetramethyl-16-oxapentacyclo[13.2.2.0¹,¹³.0²,¹⁰.0⁵,⁹]nonadecan-15-ol

Traditional Name

6-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-9,10,14,14-tetramethyl-16-oxapentacyclo[13.2.2.0¹,¹³.0²,¹⁰.0⁵,⁹]nonadecan-15-ol

CAS Registry Number

189031-58-1

SMILES

CC(C)(O)C1CCC(C)(O1)C1CCC2(C)C1CCC1C2(C)CCC2C(C)(C)C3(O)CCC12CO3

InChI Identifier

InChI=1S/C30H50O4/c1-24(2)21-11-14-27(6)22(29(21)16-17-30(24,32)33-18-29)9-8-19-20(10-13-26(19,27)5)28(7)15-12-23(34-28)25(3,4)31/h19-23,31-32H,8-18H2,1-7H3

InChI Key

VQVGNVXQGAGQRV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpene saponins. These are glycosylated derivatives of triterpene sapogenins. The sapogenin moiety backbone is usually based on the oleanane, ursane, taraxastane, bauerane, lanostane, lupeol, lupane, dammarane, cycloartane, friedelane, hopane, 9b,19-cyclo-lanostane, cycloartane, or cycloartanol skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Terpene glycosides

Direct Parent

Triterpene saponins

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0034683)
Cell membrane (HMDB: HMDB0034683)

Cellular substructure

Extracellular (HMDB: HMDB0034683)
Membrane (HMDB: HMDB0034683)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034683)

Source

Endogenous

Endogenous (HMDB: HMDB0034683)

Plant

Plant (HMDB: HMDB0034683)

Animal

Animal (HMDB: HMDB0034683)

Exogenous

Food

Food (HMDB: HMDB0034683)

Vegetable

Leaf vegetable

Green vegetables (FooDB: FOOD00872)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0034683)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0034683)

Cellular process

Cell signaling (HMDB: HMDB0034683)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0034683)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0034683)

Nutrient

Nutrient (HMDB: HMDB0034683)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034683)

Emulsifier (HMDB: HMDB0034683)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	108 - 110 °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	0.00012 g/L	ALOGPS
logP	4.56	ALOGPS
logP	5.32	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	11.68	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	58.92 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	134.32 m³·mol⁻¹	ChemAxon
Polarizability	56.42 Å³	ChemAxon
Number of Rings	6	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
DarkChem	[M+H]+	209.691	31661259
DarkChem	[M-H]-	204.841	31661259
DeepCCS	[M-2H]-	241.842	30932474
DeepCCS	[M+Na]+	217.069	30932474
AllCCS	[M+H]+	217.3	32859911
AllCCS	[M+H-H2O]+	215.7	32859911
AllCCS	[M+NH4]+	218.7	32859911
AllCCS	[M+Na]+	219.2	32859911
AllCCS	[M-H]-	214.0	32859911
AllCCS	[M+Na-2H]-	216.5	32859911
AllCCS	[M+HCOO]-	219.3	32859911

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(3alphaOH,20S,24S)-3,19:20,24-Diepoxydammarane-3,25-diol,1TMS,isomer #1	CC(C)(O[Si](C)(C)C)C1CCC(C)(C2CCC3(C)C2CCC2C45CCC(O)(OC4)C(C)(C)C5CCC23C)O1	3650.0	Semi standard non polar	33892256
(3alphaOH,20S,24S)-3,19:20,24-Diepoxydammarane-3,25-diol,1TMS,isomer #2	CC(C)(O)C1CCC(C)(C2CCC3(C)C2CCC2C45CCC(O[Si](C)(C)C)(OC4)C(C)(C)C5CCC23C)O1	3619.7	Semi standard non polar	33892256
(3alphaOH,20S,24S)-3,19:20,24-Diepoxydammarane-3,25-diol,2TMS,isomer #1	CC(C)(O[Si](C)(C)C)C1CCC(C)(C2CCC3(C)C2CCC2C45CCC(O[Si](C)(C)C)(OC4)C(C)(C)C5CCC23C)O1	3645.3	Semi standard non polar	33892256
(3alphaOH,20S,24S)-3,19:20,24-Diepoxydammarane-3,25-diol,1TBDMS,isomer #1	CC(C)(O[Si](C)(C)C(C)(C)C)C1CCC(C)(C2CCC3(C)C2CCC2C45CCC(O)(OC4)C(C)(C)C5CCC23C)O1	3876.3	Semi standard non polar	33892256
(3alphaOH,20S,24S)-3,19:20,24-Diepoxydammarane-3,25-diol,1TBDMS,isomer #2	CC(C)(O)C1CCC(C)(C2CCC3(C)C2CCC2C45CCC(O[Si](C)(C)C(C)(C)C)(OC4)C(C)(C)C5CCC23C)O1	3836.6	Semi standard non polar	33892256
(3alphaOH,20S,24S)-3,19:20,24-Diepoxydammarane-3,25-diol,2TBDMS,isomer #1	CC(C)(O[Si](C)(C)C(C)(C)C)C1CCC(C)(C2CCC3(C)C2CCC2C45CCC(O[Si](C)(C)C(C)(C)C)(OC4)C(C)(C)C5CCC23C)O1	4088.3	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 - (3alphaOH,20S,24S)-3,19:20,24-Diepoxydammarane-3,25-diol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9045700000-b6c2085235d634e1c6d0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3alphaOH,20S,24S)-3,19:20,24-Diepoxydammarane-3,25-diol GC-MS (2 TMS) - 70eV, Positive	splash10-0ufr-9224326000-4f6944e8a9d927ceeb34	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (3alphaOH,20S,24S)-3,19:20,24-Diepoxydammarane-3,25-diol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	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 - (3alphaOH,20S,24S)-3,19:20,24-Diepoxydammarane-3,25-diol 10V, Positive-QTOF	splash10-004i-0002900000-649e7b556edd400cae52	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3alphaOH,20S,24S)-3,19:20,24-Diepoxydammarane-3,25-diol 20V, Positive-QTOF	splash10-055r-3039700000-67493afa1eac7dc1e905	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3alphaOH,20S,24S)-3,19:20,24-Diepoxydammarane-3,25-diol 40V, Positive-QTOF	splash10-0296-0079200000-9565904ad5fc6f4fc3c6	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3alphaOH,20S,24S)-3,19:20,24-Diepoxydammarane-3,25-diol 10V, Negative-QTOF	splash10-00di-0000900000-eb6696551de99d9b68d5	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3alphaOH,20S,24S)-3,19:20,24-Diepoxydammarane-3,25-diol 20V, Negative-QTOF	splash10-05fr-1001900000-b7e8c072fab63ff8cdfc	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3alphaOH,20S,24S)-3,19:20,24-Diepoxydammarane-3,25-diol 40V, Negative-QTOF	splash10-0079-0009100000-89d8b10714c006a836a3	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3alphaOH,20S,24S)-3,19:20,24-Diepoxydammarane-3,25-diol 10V, Positive-QTOF	splash10-004i-0000900000-56689f82f24a6c9f3d5d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3alphaOH,20S,24S)-3,19:20,24-Diepoxydammarane-3,25-diol 20V, Positive-QTOF	splash10-0a4i-3648900000-3001070992f77ff357aa	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3alphaOH,20S,24S)-3,19:20,24-Diepoxydammarane-3,25-diol 40V, Positive-QTOF	splash10-0079-3932000000-5af400f077db7328c834	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3alphaOH,20S,24S)-3,19:20,24-Diepoxydammarane-3,25-diol 10V, Negative-QTOF	splash10-00di-0000900000-632d153adcf55f87c2bc	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3alphaOH,20S,24S)-3,19:20,24-Diepoxydammarane-3,25-diol 20V, Negative-QTOF	splash10-0229-0000900000-71d51934eb63dc3ba0a5	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (3alphaOH,20S,24S)-3,19:20,24-Diepoxydammarane-3,25-diol 40V, Negative-QTOF	splash10-0a4i-3009500000-c9c131e1bdfeab7eb64c	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

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

FDB013212

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

73804808

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 (3alphaOH,20S,24S)-3,19:20,24-Diepoxydammarane-3,25-diol (HMDB0034683)

MOL for HMDB0034683 ((3alphaOH,20S,24S)-3,19:20,24-Diepoxydammarane-3,25-diol)

3D MOL for HMDB0034683 ((3alphaOH,20S,24S)-3,19:20,24-Diepoxydammarane-3,25-diol)

3D SDF for HMDB0034683 ((3alphaOH,20S,24S)-3,19:20,24-Diepoxydammarane-3,25-diol)

3D-SDF for HMDB0034683 ((3alphaOH,20S,24S)-3,19:20,24-Diepoxydammarane-3,25-diol)

PDB for HMDB0034683 ((3alphaOH,20S,24S)-3,19:20,24-Diepoxydammarane-3,25-diol)

3D PDB for HMDB0034683 ((3alphaOH,20S,24S)-3,19:20,24-Diepoxydammarane-3,25-diol)

SMILES for HMDB0034683 ((3alphaOH,20S,24S)-3,19:20,24-Diepoxydammarane-3,25-diol)

INCHI for HMDB0034683 ((3alphaOH,20S,24S)-3,19:20,24-Diepoxydammarane-3,25-diol)

Structure for HMDB0034683 ((3alphaOH,20S,24S)-3,19:20,24-Diepoxydammarane-3,25-diol)

3D Structure for HMDB0034683 ((3alphaOH,20S,24S)-3,19:20,24-Diepoxydammarane-3,25-diol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra