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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:37:18 UTC

Update Date

2022-03-07 02:52:34 UTC

HMDB ID

HMDB0030508

Secondary Accession Numbers

HMDB30508

Metabolite Identification

Common Name

Cyclolaudenyl palmitate

Description

Cyclolaudenyl palmitate belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. Cyclolaudenyl palmitate 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 05061305162D          

 49 53  0  0  0  0            999 V2000
   -8.5611   -5.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0320  -11.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1057  -12.5419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7757  -10.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2949  -12.0254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8943   -6.5203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2986   -5.5398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6049  -10.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3251   -9.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9074   -4.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4910   -4.4468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7283   -4.7613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0745   -4.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3119   -4.5726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2029   -5.3903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4402   -5.7049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7865   -5.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0238   -5.5162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3701   -5.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6074   -5.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0464   -4.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8091   -5.1387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8494  -11.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2212  -10.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1359   -7.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2449   -8.4098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0139  -10.8730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0971   -6.0823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5817  -10.1703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2061   -6.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5330   -9.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4240   -8.5356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3150   -7.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2548  -11.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6266  -11.1956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4439  -11.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8158  -10.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7897   -7.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0076   -8.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3344   -5.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4628   -4.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6807   -6.2710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8792   -9.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1165   -9.5421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5524   -7.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6613   -8.2211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3538   -3.8177    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2255   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 25 24  1  0  0  0  0
 27 26  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
 33 32  1  0  0  0  0
 35  2  2  0  0  0  0
 35  3  1  0  0  0  0
 36  4  1  0  0  0  0
 36 24  1  0  0  0  0
 36 35  1  0  0  0  0
 37  5  1  0  0  0  0
 37 25  1  0  0  0  0
 38 28  1  0  0  0  0
 38 37  1  0  0  0  0
 39 26  1  0  0  0  0
 40 27  1  0  0  0  0
 41 29  1  0  0  0  0
 42 23  1  0  0  0  0
 43  6  1  0  0  0  0
 43  7  1  0  0  0  0
 43 39  1  0  0  0  0
 43 41  1  0  0  0  0
 44  8  1  0  0  0  0
 44 32  1  0  0  0  0
 44 38  1  0  0  0  0
 45  9  1  0  0  0  0
 45 30  1  0  0  0  0
 45 40  1  0  0  0  0
 45 44  1  0  0  0  0
 46 31  1  0  0  0  0
 46 34  1  0  0  0  0
 46 39  1  0  0  0  0
 47 33  1  0  0  0  0
 47 34  1  0  0  0  0
 47 40  1  0  0  0  0
 47 46  1  0  0  0  0
 48 42  2  0  0  0  0
 49 41  1  0  0  0  0
 49 42  1  0  0  0  0
M  END

HMDB0030508
     RDKit          3D
Cyclolaudenyl palmitate
131135  0  0  0  0  0  0  0  0999 V2000
   -9.3534    3.4197   -1.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9845    2.3106   -1.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8822    1.8554   -2.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7778    1.5237   -0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8943    2.1986    0.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2354    0.1048   -0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7687    0.1763    0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2528   -1.2396    0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3363   -1.8615   -1.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0675   -1.3451    1.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5417   -2.7941    1.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2176   -2.5183    1.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6984   -1.4824    0.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6851   -2.2221   -0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3873   -0.8916    1.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7132   -1.2033    2.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2088   -1.0732    2.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8532    0.1871    1.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4348   -0.0791    0.7149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3344   -1.2516   -0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4417   -0.5361    1.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9950    1.1560    0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8875    0.7409   -0.9480 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2339    0.8953   -0.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7994    1.4371    0.0116 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0370    0.4000   -2.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8814   -1.0497   -2.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1725   -2.0347   -1.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5009   -2.2580   -0.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0852   -1.0933    0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4151   -1.4749    0.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3797   -1.9319   -0.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7104   -2.3202    0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5564   -1.4154    0.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0783   -0.1453    0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0809    0.8686    0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5934    2.1351   -0.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3815    3.0277    0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6449    2.5902    0.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6348    2.1091   -0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0194    2.1458   -0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4018    1.5582   -0.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8728    0.9023    0.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8543    1.6580    1.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2773    0.5531    0.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1958    0.8151   -0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6330    0.4350   -0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8870   -0.5034    0.9434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8018    0.3397    2.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7857    3.9625   -1.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3665    3.8351   -0.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9871    2.3229   -3.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7762    2.2092   -3.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8785    0.7675   -2.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8240    1.4034   -0.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4671    1.4961    1.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5318    3.1022    0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9167    2.4653    1.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7902   -0.3641    0.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3151   -0.3860   -1.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7943    0.7097    1.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2765    0.7272   -0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1001   -1.7506    0.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3699   -2.1803   -1.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1028   -1.0740   -1.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7092   -2.7632   -1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4956   -1.2266    2.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4654   -3.2902    0.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2158   -3.4139    1.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4127   -2.1577    2.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6103   -3.4452    1.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5236   -3.3322   -0.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4636   -1.9533   -1.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7122   -1.9554   -0.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6788   -1.3543    0.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8705   -0.4813    3.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8930   -2.2472    2.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0236   -1.9197    1.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6267   -1.2004    3.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4979    0.8877    2.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5888   -2.2266    0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155   -1.1212   -0.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6105   -1.3114   -0.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4417   -0.5723    1.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5046    0.2842    2.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1568   -1.5100    2.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6346    1.6494    0.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5222    0.8891   -2.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0692    0.7413   -2.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8268   -1.2061   -2.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5049   -1.3136   -3.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4581   -1.9565   -0.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8382   -3.0632   -1.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4181   -3.0958    0.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2189   -2.6472   -1.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3951   -0.6478    0.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3910   -0.2544   -0.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1192   -2.2689    1.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7276   -0.5448    1.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3021   -1.3661   -1.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9202   -2.9671   -0.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6352   -3.3451    0.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3145   -2.6256   -0.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1510   -1.1897    2.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5022   -2.0124    1.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8595    0.2044    1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6924   -0.4613   -0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3263    0.4818   -0.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4603    1.0700    0.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2054    1.9083   -1.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7268    2.7401   -1.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6478    3.9915   -0.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7327    3.4829    1.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1279    3.6038    1.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5833    2.0349    1.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8804    1.0363    0.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061305162D          

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M  END
> <DATABASE_ID>
HMDB0030508

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OC1CCC23CC22CCC4(C)C(CCC4(C)C2CCC3C1(C)C)C(C)CCC(C)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C47H82O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-42(48)49-41-29-31-46-34-47(46)33-32-44(8)38(37(5)25-24-36(4)35(2)3)28-30-45(44,9)40(47)27-26-39(46)43(41,6)7/h36-41H,2,10-34H2,1,3-9H3

> <INCHI_KEY>
JRXHHEVIGCDJBO-UHFFFAOYSA-N

> <FORMULA>
C47H82O2

> <MOLECULAR_WEIGHT>
679.1528

> <EXACT_MASS>
678.631481868

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
90.94471935585257

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
15-(5,6-dimethylhept-6-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl hexadecanoate

> <ALOGPS_LOGP>
10.61

> <JCHEM_LOGP>
14.813669048333331

> <ALOGPS_LOGS>
-7.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.042705194714955

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
209.1007

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.71e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15-(5,6-dimethylhept-6-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl hexadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030508
     RDKit          3D
Cyclolaudenyl palmitate
131135  0  0  0  0  0  0  0  0999 V2000
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   -9.9167    2.4653    1.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7902   -0.3641    0.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3151   -0.3860   -1.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7943    0.7097    1.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2765    0.7272   -0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1001   -1.7506    0.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3699   -2.1803   -1.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1028   -1.0740   -1.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7092   -2.7632   -1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4956   -1.2266    2.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4654   -3.2902    0.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2158   -3.4139    1.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6103   -3.4452    1.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5236   -3.3322   -0.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4636   -1.9533   -1.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7122   -1.9554   -0.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6788   -1.3543    0.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8705   -0.4813    3.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8930   -2.2472    2.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0236   -1.9197    1.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6267   -1.2004    3.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4979    0.8877    2.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5888   -2.2266    0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2155   -1.1212   -0.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6105   -1.3114   -0.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4417   -0.5723    1.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5046    0.2842    2.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1568   -1.5100    2.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6346    1.6494    0.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5222    0.8891   -2.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0692    0.7413   -2.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8268   -1.2061   -2.7046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5049   -1.3136   -3.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4581   -1.9565   -0.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8382   -3.0632   -1.6894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4181   -3.0958    0.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2189   -2.6472   -1.4707 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3951   -0.6478    0.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3910   -0.2544   -0.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1192   -2.2689    1.4505 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7276   -0.5448    1.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3021   -1.3661   -1.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9202   -2.9671   -0.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6352   -3.3451    0.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3145   -2.6256   -0.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1510   -1.1897    2.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5022   -2.0124    1.2562 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8595    0.2044    1.1084 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6924   -0.4613   -0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3263    0.4818   -0.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4603    1.0700    0.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2054    1.9083   -1.4963 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7268    2.7401   -1.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6478    3.9915   -0.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7327    3.4829    1.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1279    3.6038    1.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5833    2.0349    1.8414 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8804    1.0363    0.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5821    2.6695   -0.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2171    2.1378   -1.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2245    2.6504   -1.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1634    3.0104    0.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0765    2.4161   -0.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4890    0.8436   -1.3588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1213    2.6696    1.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8361    1.5306    2.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1605    1.9282   -0.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7527    0.3934   -1.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2100    1.3801    0.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0078    0.1310   -1.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1855   -0.1226    2.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6697    1.4095    2.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8358    0.3293    2.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
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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     -15.981  -9.592   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.126 -21.381   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.397 -23.412   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.781 -19.384   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.150 -22.447   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.669 -12.171   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.424 -10.341   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.729 -19.132   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.474 -17.377   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -14.760  -8.653   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -12.117  -8.301   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -10.693  -8.888   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -9.472  -7.948   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.049  -8.536   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -7.845 -10.062   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.422 -10.649   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.201  -9.710   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.778 -10.297   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.558  -9.357   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.134  -9.944   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.087  -9.005   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.510  -9.592   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.052 -21.415   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.880 -20.416   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.120 -14.172   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.324 -15.698   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.759 -20.296   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.781 -11.354   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.953 -18.985   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.985 -12.880   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.595 -17.460   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.391 -15.933   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.188 -14.407   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.676 -21.897   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.503 -20.898   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.429 -20.933   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.256 -19.935   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.341 -13.232   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.748 -16.285   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.358 -10.767   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.731  -8.653   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.137 -11.706   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       5.375 -18.399   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.951 -17.812   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.764 -13.819   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       4.968 -15.346   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       2.527  -7.126   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       4.154  -9.240   0.000  0.00  0.00           O+0
CONECT    1   10                                                            
CONECT    2   35                                                            
CONECT    3   35                                                            
CONECT    4   36                                                            
CONECT    5   37                                                            
CONECT    6   43                                                            
CONECT    7   43                                                            
CONECT    8   44                                                            
CONECT    9   45                                                            
CONECT   10    1   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   42                                                       
CONECT   24   25   36                                                       
CONECT   25   24   37                                                       
CONECT   26   27   39                                                       
CONECT   27   26   40                                                       
CONECT   28   30   38                                                       
CONECT   29   31   41                                                       
CONECT   30   28   45                                                       
CONECT   31   29   46                                                       
CONECT   32   33   44                                                       
CONECT   33   32   47                                                       
CONECT   34   46   47                                                       
CONECT   35    2    3   36                                                  
CONECT   36    4   24   35                                                  
CONECT   37    5   25   38                                                  
CONECT   38   28   37   44                                                  
CONECT   39   26   43   46                                                  
CONECT   40   27   45   47                                                  
CONECT   41   29   43   49                                                  
CONECT   42   23   48   49                                                  
CONECT   43    6    7   39   41                                             
CONECT   44    8   32   38   45                                             
CONECT   45    9   30   40   44                                             
CONECT   46   31   34   39   47                                             
CONECT   47   33   34   40   46                                             
CONECT   48   42                                                            
CONECT   49   41   42                                                       
MASTER        0    0    0    0    0    0    0    0   49    0  106    0
END

COMPND    HMDB0030508
HETATM    1  C1  UNL     1      -9.353   3.420  -1.165  1.00  0.00           C  
HETATM    2  C2  UNL     1      -9.985   2.311  -1.515  1.00  0.00           C  
HETATM    3  C3  UNL     1      -9.882   1.855  -2.925  1.00  0.00           C  
HETATM    4  C4  UNL     1     -10.778   1.524  -0.540  1.00  0.00           C  
HETATM    5  C5  UNL     1     -10.894   2.199   0.796  1.00  0.00           C  
HETATM    6  C6  UNL     1     -10.235   0.105  -0.404  1.00  0.00           C  
HETATM    7  C7  UNL     1      -8.769   0.176   0.078  1.00  0.00           C  
HETATM    8  C8  UNL     1      -8.253  -1.240   0.203  1.00  0.00           C  
HETATM    9  C9  UNL     1      -8.336  -1.861  -1.144  1.00  0.00           C  
HETATM   10  C10 UNL     1      -7.068  -1.345   1.026  1.00  0.00           C  
HETATM   11  C11 UNL     1      -6.542  -2.794   1.169  1.00  0.00           C  
HETATM   12  C12 UNL     1      -5.218  -2.518   1.867  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.698  -1.482   0.908  1.00  0.00           C  
HETATM   14  C14 UNL     1      -4.685  -2.222  -0.436  1.00  0.00           C  
HETATM   15  C15 UNL     1      -3.387  -0.892   1.179  1.00  0.00           C  
HETATM   16  C16 UNL     1      -2.713  -1.203   2.477  1.00  0.00           C  
HETATM   17  C17 UNL     1      -1.209  -1.073   2.196  1.00  0.00           C  
HETATM   18  C18 UNL     1      -0.853   0.187   1.482  1.00  0.00           C  
HETATM   19  C19 UNL     1       0.435  -0.079   0.715  1.00  0.00           C  
HETATM   20  C20 UNL     1       0.334  -1.252  -0.235  1.00  0.00           C  
HETATM   21  C21 UNL     1       1.442  -0.536   1.760  1.00  0.00           C  
HETATM   22  C22 UNL     1       0.995   1.156   0.062  1.00  0.00           C  
HETATM   23  O1  UNL     1       1.888   0.741  -0.948  1.00  0.00           O  
HETATM   24  C23 UNL     1       3.234   0.895  -0.936  1.00  0.00           C  
HETATM   25  O2  UNL     1       3.799   1.437   0.012  1.00  0.00           O  
HETATM   26  C24 UNL     1       4.037   0.400  -2.085  1.00  0.00           C  
HETATM   27  C25 UNL     1       3.881  -1.050  -2.301  1.00  0.00           C  
HETATM   28  C26 UNL     1       4.172  -2.035  -1.274  1.00  0.00           C  
HETATM   29  C27 UNL     1       5.501  -2.258  -0.685  1.00  0.00           C  
HETATM   30  C28 UNL     1       6.085  -1.093   0.045  1.00  0.00           C  
HETATM   31  C29 UNL     1       7.415  -1.475   0.732  1.00  0.00           C  
HETATM   32  C30 UNL     1       8.380  -1.932  -0.301  1.00  0.00           C  
HETATM   33  C31 UNL     1       9.710  -2.320   0.213  1.00  0.00           C  
HETATM   34  C32 UNL     1      10.556  -1.415   0.973  1.00  0.00           C  
HETATM   35  C33 UNL     1      11.078  -0.145   0.392  1.00  0.00           C  
HETATM   36  C34 UNL     1      10.081   0.869   0.016  1.00  0.00           C  
HETATM   37  C35 UNL     1      10.593   2.135  -0.561  1.00  0.00           C  
HETATM   38  C36 UNL     1      11.382   3.028   0.297  1.00  0.00           C  
HETATM   39  C37 UNL     1      12.645   2.590   0.913  1.00  0.00           C  
HETATM   40  C38 UNL     1      13.635   2.109  -0.111  1.00  0.00           C  
HETATM   41  C39 UNL     1      -0.019   2.146  -0.375  1.00  0.00           C  
HETATM   42  C40 UNL     1      -1.402   1.558  -0.543  1.00  0.00           C  
HETATM   43  C41 UNL     1      -1.873   0.902   0.727  1.00  0.00           C  
HETATM   44  C42 UNL     1      -2.854   1.658   1.611  1.00  0.00           C  
HETATM   45  C43 UNL     1      -3.277   0.553   0.787  1.00  0.00           C  
HETATM   46  C44 UNL     1      -4.196   0.815  -0.355  1.00  0.00           C  
HETATM   47  C45 UNL     1      -5.633   0.435  -0.159  1.00  0.00           C  
HETATM   48  C46 UNL     1      -5.887  -0.503   0.943  1.00  0.00           C  
HETATM   49  C47 UNL     1      -5.802   0.340   2.229  1.00  0.00           C  
HETATM   50  H1  UNL     1      -8.786   3.962  -1.900  1.00  0.00           H  
HETATM   51  H2  UNL     1      -9.367   3.835  -0.164  1.00  0.00           H  
HETATM   52  H3  UNL     1      -8.987   2.323  -3.408  1.00  0.00           H  
HETATM   53  H4  UNL     1     -10.776   2.209  -3.494  1.00  0.00           H  
HETATM   54  H5  UNL     1      -9.879   0.767  -2.983  1.00  0.00           H  
HETATM   55  H6  UNL     1     -11.824   1.403  -0.926  1.00  0.00           H  
HETATM   56  H7  UNL     1     -11.467   1.496   1.457  1.00  0.00           H  
HETATM   57  H8  UNL     1     -11.532   3.102   0.711  1.00  0.00           H  
HETATM   58  H9  UNL     1      -9.917   2.465   1.244  1.00  0.00           H  
HETATM   59  H10 UNL     1     -10.790  -0.364   0.412  1.00  0.00           H  
HETATM   60  H11 UNL     1     -10.315  -0.386  -1.372  1.00  0.00           H  
HETATM   61  H12 UNL     1      -8.794   0.710   1.025  1.00  0.00           H  
HETATM   62  H13 UNL     1      -8.277   0.727  -0.764  1.00  0.00           H  
HETATM   63  H14 UNL     1      -9.100  -1.751   0.779  1.00  0.00           H  
HETATM   64  H15 UNL     1      -9.370  -2.180  -1.398  1.00  0.00           H  
HETATM   65  H16 UNL     1      -8.103  -1.074  -1.921  1.00  0.00           H  
HETATM   66  H17 UNL     1      -7.709  -2.763  -1.296  1.00  0.00           H  
HETATM   67  H18 UNL     1      -7.496  -1.227   2.087  1.00  0.00           H  
HETATM   68  H19 UNL     1      -6.465  -3.290   0.211  1.00  0.00           H  
HETATM   69  H20 UNL     1      -7.216  -3.414   1.795  1.00  0.00           H  
HETATM   70  H21 UNL     1      -5.413  -2.158   2.872  1.00  0.00           H  
HETATM   71  H22 UNL     1      -4.610  -3.445   1.823  1.00  0.00           H  
HETATM   72  H23 UNL     1      -4.524  -3.332  -0.287  1.00  0.00           H  
HETATM   73  H24 UNL     1      -5.464  -1.953  -1.118  1.00  0.00           H  
HETATM   74  H25 UNL     1      -3.712  -1.955  -0.961  1.00  0.00           H  
HETATM   75  H26 UNL     1      -2.679  -1.354   0.403  1.00  0.00           H  
HETATM   76  H27 UNL     1      -2.870  -0.481   3.296  1.00  0.00           H  
HETATM   77  H28 UNL     1      -2.893  -2.247   2.746  1.00  0.00           H  
HETATM   78  H29 UNL     1      -1.024  -1.920   1.472  1.00  0.00           H  
HETATM   79  H30 UNL     1      -0.627  -1.200   3.124  1.00  0.00           H  
HETATM   80  H31 UNL     1      -0.498   0.888   2.309  1.00  0.00           H  
HETATM   81  H32 UNL     1       0.589  -2.227   0.273  1.00  0.00           H  
HETATM   82  H33 UNL     1       1.215  -1.121  -0.935  1.00  0.00           H  
HETATM   83  H34 UNL     1      -0.610  -1.311  -0.787  1.00  0.00           H  
HETATM   84  H35 UNL     1       2.442  -0.572   1.283  1.00  0.00           H  
HETATM   85  H36 UNL     1       1.505   0.284   2.521  1.00  0.00           H  
HETATM   86  H37 UNL     1       1.157  -1.510   2.207  1.00  0.00           H  
HETATM   87  H38 UNL     1       1.635   1.649   0.825  1.00  0.00           H  
HETATM   88  H39 UNL     1       3.522   0.889  -2.997  1.00  0.00           H  
HETATM   89  H40 UNL     1       5.069   0.741  -2.052  1.00  0.00           H  
HETATM   90  H41 UNL     1       2.827  -1.206  -2.705  1.00  0.00           H  
HETATM   91  H42 UNL     1       4.505  -1.314  -3.213  1.00  0.00           H  
HETATM   92  H43 UNL     1       3.458  -1.957  -0.381  1.00  0.00           H  
HETATM   93  H44 UNL     1       3.838  -3.063  -1.689  1.00  0.00           H  
HETATM   94  H45 UNL     1       5.418  -3.096   0.075  1.00  0.00           H  
HETATM   95  H46 UNL     1       6.219  -2.647  -1.471  1.00  0.00           H  
HETATM   96  H47 UNL     1       5.395  -0.648   0.775  1.00  0.00           H  
HETATM   97  H48 UNL     1       6.391  -0.254  -0.651  1.00  0.00           H  
HETATM   98  H49 UNL     1       7.119  -2.269   1.450  1.00  0.00           H  
HETATM   99  H50 UNL     1       7.728  -0.545   1.249  1.00  0.00           H  
HETATM  100  H51 UNL     1       8.302  -1.366  -1.215  1.00  0.00           H  
HETATM  101  H52 UNL     1       7.920  -2.967  -0.642  1.00  0.00           H  
HETATM  102  H53 UNL     1       9.635  -3.345   0.729  1.00  0.00           H  
HETATM  103  H54 UNL     1      10.315  -2.626  -0.719  1.00  0.00           H  
HETATM  104  H55 UNL     1      10.151  -1.190   2.013  1.00  0.00           H  
HETATM  105  H56 UNL     1      11.502  -2.012   1.256  1.00  0.00           H  
HETATM  106  H57 UNL     1      11.860   0.204   1.108  1.00  0.00           H  
HETATM  107  H58 UNL     1      11.692  -0.461  -0.529  1.00  0.00           H  
HETATM  108  H59 UNL     1       9.326   0.482  -0.714  1.00  0.00           H  
HETATM  109  H60 UNL     1       9.460   1.070   0.951  1.00  0.00           H  
HETATM  110  H61 UNL     1      11.205   1.908  -1.496  1.00  0.00           H  
HETATM  111  H62 UNL     1       9.727   2.740  -1.020  1.00  0.00           H  
HETATM  112  H63 UNL     1      11.648   3.991  -0.288  1.00  0.00           H  
HETATM  113  H64 UNL     1      10.733   3.483   1.119  1.00  0.00           H  
HETATM  114  H65 UNL     1      13.128   3.604   1.286  1.00  0.00           H  
HETATM  115  H66 UNL     1      12.583   2.035   1.841  1.00  0.00           H  
HETATM  116  H67 UNL     1      13.880   1.036   0.104  1.00  0.00           H  
HETATM  117  H68 UNL     1      14.582   2.669  -0.129  1.00  0.00           H  
HETATM  118  H69 UNL     1      13.217   2.138  -1.141  1.00  0.00           H  
HETATM  119  H70 UNL     1       0.225   2.650  -1.346  1.00  0.00           H  
HETATM  120  H71 UNL     1      -0.163   3.010   0.337  1.00  0.00           H  
HETATM  121  H72 UNL     1      -2.076   2.416  -0.795  1.00  0.00           H  
HETATM  122  H73 UNL     1      -1.489   0.844  -1.359  1.00  0.00           H  
HETATM  123  H74 UNL     1      -3.121   2.670   1.288  1.00  0.00           H  
HETATM  124  H75 UNL     1      -2.836   1.531   2.698  1.00  0.00           H  
HETATM  125  H76 UNL     1      -4.160   1.928  -0.578  1.00  0.00           H  
HETATM  126  H77 UNL     1      -3.753   0.393  -1.304  1.00  0.00           H  
HETATM  127  H78 UNL     1      -6.210   1.380   0.097  1.00  0.00           H  
HETATM  128  H79 UNL     1      -6.008   0.131  -1.151  1.00  0.00           H  
HETATM  129  H80 UNL     1      -5.186  -0.123   2.984  1.00  0.00           H  
HETATM  130  H81 UNL     1      -5.670   1.410   2.032  1.00  0.00           H  
HETATM  131  H82 UNL     1      -6.836   0.329   2.714  1.00  0.00           H  
CONECT    1    2    2   50   51
CONECT    2    3    4
CONECT    3   52   53   54
CONECT    4    5    6   55
CONECT    5   56   57   58
CONECT    6    7   59   60
CONECT    7    8   61   62
CONECT    8    9   10   63
CONECT    9   64   65   66
CONECT   10   11   48   67
CONECT   11   12   68   69
CONECT   12   13   70   71
CONECT   13   14   15   48
CONECT   14   72   73   74
CONECT   15   16   45   75
CONECT   16   17   76   77
CONECT   17   18   78   79
CONECT   18   19   43   80
CONECT   19   20   21   22
CONECT   20   81   82   83
CONECT   21   84   85   86
CONECT   22   23   41   87
CONECT   23   24
CONECT   24   25   25   26
CONECT   26   27   88   89
CONECT   27   28   90   91
CONECT   28   29   92   93
CONECT   29   30   94   95
CONECT   30   31   96   97
CONECT   31   32   98   99
CONECT   32   33  100  101
CONECT   33   34  102  103
CONECT   34   35  104  105
CONECT   35   36  106  107
CONECT   36   37  108  109
CONECT   37   38  110  111
CONECT   38   39  112  113
CONECT   39   40  114  115
CONECT   40  116  117  118
CONECT   41   42  119  120
CONECT   42   43  121  122
CONECT   43   44   45
CONECT   44   45  123  124
CONECT   45   46
CONECT   46   47  125  126
CONECT   47   48  127  128
CONECT   48   49
CONECT   49  129  130  131
END

HMDB0030508
     RDKit          3D
Cyclolaudenyl palmitate
131135  0  0  0  0  0  0  0  0999 V2000
   -9.3534    3.4197   -1.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9845    2.3106   -1.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8822    1.8554   -2.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7778    1.5237   -0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8943    2.1986    0.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2354    0.1048   -0.4039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7687    0.1763    0.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2528   -1.2396    0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3363   -1.8615   -1.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0675   -1.3451    1.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5417   -2.7941    1.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2176   -2.5183    1.8668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6984   -1.4824    0.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6851   -2.2221   -0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3873   -0.8916    1.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7132   -1.2033    2.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2088   -1.0732    2.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8532    0.1871    1.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4348   -0.0791    0.7149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3344   -1.2516   -0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4417   -0.5361    1.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9950    1.1560    0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8875    0.7409   -0.9480 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2339    0.8953   -0.9361 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7994    1.4371    0.0116 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0370    0.4000   -2.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8814   -1.0497   -2.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1725   -2.0347   -1.2742 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5009   -2.2580   -0.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0852   -1.0933    0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4151   -1.4749    0.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3797   -1.9319   -0.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7104   -2.3202    0.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5564   -1.4154    0.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0783   -0.1453    0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0809    0.8686    0.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5934    2.1351   -0.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3815    3.0277    0.2968 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6449    2.5902    0.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6348    2.1091   -0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0194    2.1458   -0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4018    1.5582   -0.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8728    0.9023    0.7272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8543    1.6580    1.6108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2773    0.5531    0.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1958    0.8151   -0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6330    0.4350   -0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8870   -0.5034    0.9434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8018    0.3397    2.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7857    3.9625   -1.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3665    3.8351   -0.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9871    2.3229   -3.4080 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7762    2.2092   -3.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8785    0.7675   -2.9833 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8240    1.4034   -0.9258 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4671    1.4961    1.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5318    3.1022    0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9167    2.4653    1.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7902   -0.3641    0.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3151   -0.3860   -1.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7943    0.7097    1.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2765    0.7272   -0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1001   -1.7506    0.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3699   -2.1803   -1.3984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1028   -1.0740   -1.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7092   -2.7632   -1.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4956   -1.2266    2.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4654   -3.2902    0.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2158   -3.4139    1.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4127   -2.1577    2.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6103   -3.4452    1.8231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5236   -3.3322   -0.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4636   -1.9533   -1.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7122   -1.9554   -0.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6788   -1.3543    0.4033 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.2171    2.1378   -1.1414 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1605    1.9282   -0.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7527    0.3934   -1.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2100    1.3801    0.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0078    0.1310   -1.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1855   -0.1226    2.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6697    1.4095    2.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8358    0.3293    2.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Cyclolaudenyl palmitic acid	Generator
15-(5,6-Dimethylhept-6-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl hexadecanoic acid	Generator

Chemical Formula

C₄₇H₈₂O₂

Average Molecular Weight

679.1528

Monoisotopic Molecular Weight

678.631481868

IUPAC Name

15-(5,6-dimethylhept-6-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl hexadecanoate

Traditional Name

15-(5,6-dimethylhept-6-en-2-yl)-7,7,12,16-tetramethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecan-6-yl hexadecanoate

CAS Registry Number

104109-19-5

SMILES

CCCCCCCCCCCCCCCC(=O)OC1CCC23CC22CCC4(C)C(CCC4(C)C2CCC3C1(C)C)C(C)CCC(C)C(C)=C

InChI Identifier

InChI=1S/C47H82O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-42(48)49-41-29-31-46-34-47(46)33-32-44(8)38(37(5)25-24-36(4)35(2)3)28-30-45(44,9)40(47)27-26-39(46)43(41,6)7/h36-41H,2,10-34H2,1,3-9H3

InChI Key

JRXHHEVIGCDJBO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cycloartanols and derivatives

Direct Parent

Cycloartanols and derivatives

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0030508)
Cell membrane (HMDB: HMDB0030508)

Biofluid or Excreta

Urine (HMDB: HMDB0030508)

Tissue substructure

Hepatic tissue (HMDB: HMDB0030508)

Cellular substructure

Extracellular (HMDB: HMDB0030508)
Membrane (HMDB: HMDB0030508)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030508)

Source

Endogenous

Endogenous (HMDB: HMDB0030508)

Plant

Poaceae (HMDB: HMDB0030508)

Animal

Animal (HMDB: HMDB0030508)

Exogenous

Food

Food (HMDB: HMDB0030508)

Cereal and cereal product

Cereal product

Breakfast cereal (FooDB: FOOD00270)

Cereals and cereal products (FooDB: FOOD00858)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0030508)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0030508)

Cellular process

Cell signaling (HMDB: HMDB0030508)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0030508)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0030508)

Molecular messenger

Signaling molecule (HMDB: HMDB0030508)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0030508)

Emulsifier (HMDB: HMDB0030508)

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	1.7e-05 g/L	ALOGPS
logP	10.61	ALOGPS
logP	14.81	ChemAxon
logS	-7.6	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	209.1 m³·mol⁻¹	ChemAxon
Polarizability	90.94 Å³	ChemAxon
Number of Rings	5	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]+	265.102	31661259
DarkChem	[M-H]-	259.774	31661259
DeepCCS	[M-2H]-	294.482	30932474
DeepCCS	[M+Na]+	269.698	30932474
AllCCS	[M+H]+	278.2	32859911
AllCCS	[M+H-H2O]+	277.9	32859911
AllCCS	[M+NH4]+	278.5	32859911
AllCCS	[M+Na]+	278.5	32859911
AllCCS	[M-H]-	206.8	32859911
AllCCS	[M+Na-2H]-	213.2	32859911
AllCCS	[M+HCOO]-	220.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cyclolaudenyl palmitate	CCCCCCCCCCCCCCCC(=O)OC1CCC23CC22CCC4(C)C(CCC4(C)C2CCC3C1(C)C)C(C)CCC(C)C(C)=C	4447.0	Standard polar	33892256
Cyclolaudenyl palmitate	CCCCCCCCCCCCCCCC(=O)OC1CCC23CC22CCC4(C)C(CCC4(C)C2CCC3C1(C)C)C(C)CCC(C)C(C)=C	4652.9	Standard non polar	33892256
Cyclolaudenyl palmitate	CCCCCCCCCCCCCCCC(=O)OC1CCC23CC22CCC4(C)C(CCC4(C)C2CCC3C1(C)C)C(C)CCC(C)C(C)=C	4716.1	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 - Cyclolaudenyl palmitate GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-5241239000-bdd96754ef639f61a09c	2017-09-01	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 - Cyclolaudenyl palmitate 10V, Positive-QTOF	splash10-004r-1130319000-05b1c61b596b9e4613fb	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclolaudenyl palmitate 20V, Positive-QTOF	splash10-00em-9475724000-cdf33c14d9a1b47129f4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclolaudenyl palmitate 40V, Positive-QTOF	splash10-06sj-9815232000-40278c6b3decba696f0d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclolaudenyl palmitate 10V, Negative-QTOF	splash10-004r-0020509000-bc44186e4df33b2ba4db	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclolaudenyl palmitate 20V, Negative-QTOF	splash10-000i-0040903000-8730264d79a8ce3c605a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclolaudenyl palmitate 40V, Negative-QTOF	splash10-007c-3020900000-d9e3d3960b6e8f7c35d5	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclolaudenyl palmitate 10V, Positive-QTOF	splash10-0a5c-9100012000-63e71dedbb07630121d1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclolaudenyl palmitate 20V, Positive-QTOF	splash10-0apl-9110020000-ffd61267cbd9c465cd64	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclolaudenyl palmitate 40V, Positive-QTOF	splash10-000x-9200000000-c19b76e77cffe76a7d05	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclolaudenyl palmitate 10V, Negative-QTOF	splash10-004i-0000009000-8a427b801fe32af1727f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclolaudenyl palmitate 20V, Negative-QTOF	splash10-004i-0030209000-d08f7160f279fa1091f9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyclolaudenyl palmitate 40V, Negative-QTOF	splash10-004i-3710649000-6a69a1367a21ebfebb74	2021-09-22	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

FDB002380

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

131751040

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 Cyclolaudenyl palmitate (HMDB0030508)

MOL for HMDB0030508 (Cyclolaudenyl palmitate)

3D MOL for HMDB0030508 (Cyclolaudenyl palmitate)

3D SDF for HMDB0030508 (Cyclolaudenyl palmitate)

3D-SDF for HMDB0030508 (Cyclolaudenyl palmitate)

PDB for HMDB0030508 (Cyclolaudenyl palmitate)

3D PDB for HMDB0030508 (Cyclolaudenyl palmitate)

SMILES for HMDB0030508 (Cyclolaudenyl palmitate)

INCHI for HMDB0030508 (Cyclolaudenyl palmitate)

Structure for HMDB0030508 (Cyclolaudenyl palmitate)

3D Structure for HMDB0030508 (Cyclolaudenyl palmitate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra