Jump To Section:

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

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:24:48 UTC

Update Date

2022-03-07 02:54:51 UTC

HMDB ID

HMDB0036290

Secondary Accession Numbers

HMDB36290

Metabolite Identification

Common Name

Campesteryl brassidate

Description

Campesteryl brassidate belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group. Based on a literature review a small amount of articles have been published on Campesteryl brassidate.

Structure

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


  Mrv0541 05061309032D          

 52 55  0  0  0  0            999 V2000
  -18.5762    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3993   -3.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0403   -3.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8894   -1.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5152   -0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8618    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1473    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4328    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7184    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0039    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5304   -1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6985    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3374   -2.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  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  2  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
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 29 28  1  0  0  0  0
 31 30  1  0  0  0  0
 33 32  1  0  0  0  0
 36 34  1  0  0  0  0
 37 35  1  0  0  0  0
 39  2  1  0  0  0  0
 39  3  1  0  0  0  0
 40  4  1  0  0  0  0
 40 28  1  0  0  0  0
 40 39  1  0  0  0  0
 41  5  1  0  0  0  0
 41 29  1  0  0  0  0
 42 30  2  0  0  0  0
 42 38  1  0  0  0  0
 43 34  1  0  0  0  0
 43 38  1  0  0  0  0
 44 31  1  0  0  0  0
 45 32  1  0  0  0  0
 45 41  1  0  0  0  0
 46 33  1  0  0  0  0
 46 44  1  0  0  0  0
 47 35  1  0  0  0  0
 47 44  1  0  0  0  0
 48 27  1  0  0  0  0
 49  6  1  0  0  0  0
 49 36  1  0  0  0  0
 49 42  1  0  0  0  0
 49 47  1  0  0  0  0
 50  7  1  0  0  0  0
 50 37  1  0  0  0  0
 50 45  1  0  0  0  0
 50 46  1  0  0  0  0
 51 48  2  0  0  0  0
 52 43  1  0  0  0  0
 52 48  1  0  0  0  0
M  END

HMDB0036290
     RDKit          3D
Campesteryl brassidate
140143  0  0  0  0  0  0  0  0999 V2000
   16.4327    1.5793   -2.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9159    2.4850   -1.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9535    1.8571    0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1175    0.6010    0.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2141    0.0483    1.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4036   -1.2160    1.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9387   -0.9855    1.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3144    0.0243    2.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8837    0.1600    2.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3285    1.2921    1.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8685    1.3648    1.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8238    1.8145    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4399    1.9383   -0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7075    0.5973   -0.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4349   -0.4449   -1.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7263   -1.7597   -1.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3312   -1.5937   -1.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5950   -2.8884   -1.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2788   -2.9269   -2.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1150   -2.1657   -2.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1296   -0.6742   -2.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542   -0.1603   -1.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5076    1.0612   -1.5291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2588   -1.0459   -1.3430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5639   -0.6611   -0.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4897   -1.1168   -2.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9531   -1.0796   -1.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2799   -1.5911   -0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7376   -3.0394   -0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3985   -0.8643    0.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9064   -0.0454    1.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3654    0.2233    1.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1811   -0.9787    1.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7099   -1.6696   -0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6578   -1.3243   -1.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9645   -2.0899   -0.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4787   -1.6116    0.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5137   -2.8142    1.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8117   -0.9867    0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1543    0.1911   -0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0476    0.0877   -1.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6585    0.4270   -0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2474    1.5546   -0.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7935    2.9351   -0.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6545    3.7958   -1.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0098    3.6252    0.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3629    3.0189    1.9162 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4789    3.8205    1.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8136   -0.5974    1.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3441   -0.3545    2.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6037   -0.5576    1.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9328   -1.1409    0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2383    2.0987   -3.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5345    1.4552   -2.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8737    0.6381   -2.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6030    3.3757   -1.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9035    2.8642   -1.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5989    2.6163    1.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0202    1.6546    0.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0774    0.8757    0.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5454   -0.1359   -0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2727   -0.2137    1.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9181    0.8205    2.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8003   -2.0033    1.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5049   -1.5615    2.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3982   -1.9438    1.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7615   -0.6381    0.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8364    0.9805    2.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3221   -0.4294    3.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2459   -0.7143    2.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9506    2.1767    1.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4318    2.1069    2.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4104    0.3780    1.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2666    2.8526   -0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5088    1.1978   -0.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8721    2.6237    0.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4905    2.3478   -1.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7264    0.8202   -1.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4912    0.3309    0.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5115   -0.5243   -1.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4689   -0.1623   -2.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2666   -2.5612   -1.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6553   -2.0648   -0.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8159   -0.9157   -1.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4319   -1.1626   -2.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5868   -3.2957   -0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2683   -3.6564   -2.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4127   -2.6644   -3.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9428   -4.0320   -2.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2479   -2.4689   -2.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7367   -2.5349   -1.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3821   -0.2656   -3.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7696   -0.3001   -1.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5627    0.4533   -0.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3314   -0.3734   -2.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1638   -2.0743   -2.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4377   -1.7526   -2.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3168   -0.0686   -1.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5024   -3.3216    0.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5789   -3.7122   -0.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8629   -3.1726   -0.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2230    0.4688    2.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5534    0.4987    2.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5857    1.1259    1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1003   -1.6853    2.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9443   -2.7773    0.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8243   -0.2355   -1.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3737   -1.6660   -2.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5688   -3.1555   -0.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6340   -2.1454   -1.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1713   -3.7543    0.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5554   -3.0664    1.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8417   -2.7107    2.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5833   -1.8021    0.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6018    1.0912    0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9842    0.1490   -2.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6288   -0.7289   -2.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4781    1.0302   -2.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1704   -0.5120   -0.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8760    0.4535    1.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3571    1.5441   -0.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4067    1.3427   -1.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7589    3.1312   -0.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6140    4.8515   -1.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3021    3.6239   -2.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7055    3.4584   -1.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6126    4.6893    0.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0130    2.2823    2.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3917    2.5858    1.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1018    3.8541    2.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9852    2.8683    1.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0214    4.3933    0.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5026    4.4474    1.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2501   -1.3945    2.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3377    0.3150    2.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0271   -0.9536    3.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1834    0.7163    2.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6952    0.3969    0.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7989   -2.2232    0.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4224   -0.5684    1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 46 48  1  0
 39 49  1  0
 49 50  1  0
 50 51  1  0
 30 52  1  0
 52 25  1  0
 34 28  1  0
 51 37  1  0
 51 33  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  0
  2 57  1  0
  3 58  1  0
  3 59  1  0
  4 60  1  0
  4 61  1  0
  5 62  1  0
  5 63  1  0
  6 64  1  0
  6 65  1  0
  7 66  1  0
  7 67  1  0
  8 68  1  0
  8 69  1  0
  9 70  1  0
 10 71  1  0
 11 72  1  0
 11 73  1  0
 12 74  1  0
 12 75  1  0
 13 76  1  0
 13 77  1  0
 14 78  1  0
 14 79  1  0
 15 80  1  0
 15 81  1  0
 16 82  1  0
 16 83  1  0
 17 84  1  0
 17 85  1  0
 18 86  1  0
 18 87  1  0
 19 88  1  0
 19 89  1  0
 20 90  1  0
 20 91  1  0
 21 92  1  0
 21 93  1  0
 25 94  1  0
 26 95  1  0
 26 96  1  0
 27 97  1  0
 27 98  1  0
 29 99  1  0
 29100  1  0
 29101  1  0
 31102  1  0
 32103  1  0
 32104  1  0
 33105  1  0
 34106  1  0
 35107  1  0
 35108  1  0
 36109  1  0
 36110  1  0
 38111  1  0
 38112  1  0
 38113  1  0
 39114  1  0
 40115  1  0
 41116  1  0
 41117  1  0
 41118  1  0
 42119  1  0
 42120  1  0
 43121  1  0
 43122  1  0
 44123  1  0
 45124  1  0
 45125  1  0
 45126  1  0
 46127  1  0
 47128  1  0
 47129  1  0
 47130  1  0
 48131  1  0
 48132  1  0
 48133  1  0
 49134  1  0
 49135  1  0
 50136  1  0
 50137  1  0
 51138  1  0
 52139  1  0
 52140  1  0
M  END


  Mrv0541 05061309032D          

 52 55  0  0  0  0            999 V2000
  -18.5762    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3993   -3.1234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0403   -3.5650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8894   -1.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165   -1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5152   -0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8618    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1473    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4328    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7184    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0039    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2894    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5749    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8605    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0026    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5304   -1.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2755   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6985    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5923   -2.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3374   -2.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4685   -1.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  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  2  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
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 29 28  1  0  0  0  0
 31 30  1  0  0  0  0
 33 32  1  0  0  0  0
 36 34  1  0  0  0  0
 37 35  1  0  0  0  0
 39  2  1  0  0  0  0
 39  3  1  0  0  0  0
 40  4  1  0  0  0  0
 40 28  1  0  0  0  0
 40 39  1  0  0  0  0
 41  5  1  0  0  0  0
 41 29  1  0  0  0  0
 42 30  2  0  0  0  0
 42 38  1  0  0  0  0
 43 34  1  0  0  0  0
 43 38  1  0  0  0  0
 44 31  1  0  0  0  0
 45 32  1  0  0  0  0
 45 41  1  0  0  0  0
 46 33  1  0  0  0  0
 46 44  1  0  0  0  0
 47 35  1  0  0  0  0
 47 44  1  0  0  0  0
 48 27  1  0  0  0  0
 49  6  1  0  0  0  0
 49 36  1  0  0  0  0
 49 42  1  0  0  0  0
 49 47  1  0  0  0  0
 50  7  1  0  0  0  0
 50 37  1  0  0  0  0
 50 45  1  0  0  0  0
 50 46  1  0  0  0  0
 51 48  2  0  0  0  0
 52 43  1  0  0  0  0
 52 48  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036290

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCC\C=C\CCCCCCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCC(C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C50H88O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-48(51)52-43-34-36-49(6)42(38-43)30-31-44-46-33-32-45(50(46,7)37-35-47(44)49)41(5)29-28-40(4)39(2)3/h15-16,30,39-41,43-47H,8-14,17-29,31-38H2,1-7H3/b16-15+

> <INCHI_KEY>
SVGTUNXQTXZOHW-FOCLMDBBSA-N

> <FORMULA>
C50H88O2

> <MOLECULAR_WEIGHT>
721.2325

> <EXACT_MASS>
720.67843206

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
98.42578864037547

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-(5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl (13E)-docos-13-enoate

> <ALOGPS_LOGP>
10.95

> <JCHEM_LOGP>
16.62645236266667

> <ALOGPS_LOGS>
-8.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0421985486871135

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
227.47910000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.77e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-(5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl (13E)-docos-13-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036290
     RDKit          3D
Campesteryl brassidate
140143  0  0  0  0  0  0  0  0999 V2000
   16.4327    1.5793   -2.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9159    2.4850   -1.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9535    1.8571    0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1175    0.6010    0.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2141    0.0483    1.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4036   -1.2160    1.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9387   -0.9855    1.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3144    0.0243    2.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8837    0.1600    2.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3285    1.2921    1.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8685    1.3648    1.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8238    1.8145    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4399    1.9383   -0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7075    0.5973   -0.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4349   -0.4449   -1.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7263   -1.7597   -1.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3312   -1.5937   -1.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5950   -2.8884   -1.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2788   -2.9269   -2.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1150   -2.1657   -2.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1296   -0.6742   -2.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542   -0.1603   -1.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5076    1.0612   -1.5291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2588   -1.0459   -1.3430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5639   -0.6611   -0.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4897   -1.1168   -2.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9531   -1.0796   -1.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2799   -1.5911   -0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7376   -3.0394   -0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3985   -0.8643    0.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9064   -0.0454    1.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3654    0.2233    1.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1811   -0.9787    1.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7099   -1.6696   -0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6578   -1.3243   -1.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9645   -2.0899   -0.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4787   -1.6116    0.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5137   -2.8142    1.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8117   -0.9867    0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1543    0.1911   -0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0476    0.0877   -1.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6585    0.4270   -0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2474    1.5546   -0.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7935    2.9351   -0.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6545    3.7958   -1.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0098    3.6252    0.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3629    3.0189    1.9162 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4789    3.8205    1.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8136   -0.5974    1.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3441   -0.3545    2.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6037   -0.5576    1.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9328   -1.1409    0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2383    2.0987   -3.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5345    1.4552   -2.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8737    0.6381   -2.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6030    3.3757   -1.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9035    2.8642   -1.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5989    2.6163    1.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0202    1.6546    0.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0774    0.8757    0.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5454   -0.1359   -0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2727   -0.2137    1.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9181    0.8205    2.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8003   -2.0033    1.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5049   -1.5615    2.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3982   -1.9438    1.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7615   -0.6381    0.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8364    0.9805    2.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3221   -0.4294    3.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2459   -0.7143    2.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9506    2.1767    1.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4318    2.1069    2.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4104    0.3780    1.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2666    2.8526   -0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5088    1.1978   -0.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8721    2.6237    0.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4905    2.3478   -1.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7264    0.8202   -1.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4912    0.3309    0.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5115   -0.5243   -1.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4689   -0.1623   -2.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2666   -2.5612   -1.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6553   -2.0648   -0.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8159   -0.9157   -1.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4319   -1.1626   -2.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5868   -3.2957   -0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2683   -3.6564   -2.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4127   -2.6644   -3.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9428   -4.0320   -2.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2479   -2.4689   -2.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7367   -2.5349   -1.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3821   -0.2656   -3.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7696   -0.3001   -1.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5627    0.4533   -0.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3314   -0.3734   -2.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1638   -2.0743   -2.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4377   -1.7526   -2.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3168   -0.0686   -1.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5024   -3.3216    0.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5789   -3.7122   -0.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8629   -3.1726   -0.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2230    0.4688    2.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5534    0.4987    2.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5857    1.1259    1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1003   -1.6853    2.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9443   -2.7773    0.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8243   -0.2355   -1.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3737   -1.6660   -2.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5688   -3.1555   -0.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6340   -2.1454   -1.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1713   -3.7543    0.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5554   -3.0664    1.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8417   -2.7107    2.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5833   -1.8021    0.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6018    1.0912    0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9842    0.1490   -2.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6288   -0.7289   -2.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4781    1.0302   -2.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1704   -0.5120   -0.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8760    0.4535    1.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3571    1.5441   -0.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4067    1.3427   -1.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7589    3.1312   -0.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6140    4.8515   -1.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3021    3.6239   -2.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7055    3.4584   -1.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6126    4.6893    0.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0130    2.2823    2.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3917    2.5858    1.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1018    3.8541    2.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9852    2.8683    1.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0214    4.3933    0.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5026    4.4474    1.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2501   -1.3945    2.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3377    0.3150    2.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0271   -0.9536    3.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1834    0.7163    2.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6952    0.3969    0.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7989   -2.2232    0.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4224   -0.5684    1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 46 48  1  0
 39 49  1  0
 49 50  1  0
 50 51  1  0
 30 52  1  0
 52 25  1  0
 34 28  1  0
 51 37  1  0
 51 33  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  0
  2 57  1  0
  3 58  1  0
  3 59  1  0
  4 60  1  0
  4 61  1  0
  5 62  1  0
  5 63  1  0
  6 64  1  0
  6 65  1  0
  7 66  1  0
  7 67  1  0
  8 68  1  0
  8 69  1  0
  9 70  1  0
 10 71  1  0
 11 72  1  0
 11 73  1  0
 12 74  1  0
 12 75  1  0
 13 76  1  0
 13 77  1  0
 14 78  1  0
 14 79  1  0
 15 80  1  0
 15 81  1  0
 16 82  1  0
 16 83  1  0
 17 84  1  0
 17 85  1  0
 18 86  1  0
 18 87  1  0
 19 88  1  0
 19 89  1  0
 20 90  1  0
 20 91  1  0
 21 92  1  0
 21 93  1  0
 25 94  1  0
 26 95  1  0
 26 96  1  0
 27 97  1  0
 27 98  1  0
 29 99  1  0
 29100  1  0
 29101  1  0
 31102  1  0
 32103  1  0
 32104  1  0
 33105  1  0
 34106  1  0
 35107  1  0
 35108  1  0
 36109  1  0
 36110  1  0
 38111  1  0
 38112  1  0
 38113  1  0
 39114  1  0
 40115  1  0
 41116  1  0
 41117  1  0
 41118  1  0
 42119  1  0
 42120  1  0
 43121  1  0
 43122  1  0
 44123  1  0
 45124  1  0
 45125  1  0
 45126  1  0
 46127  1  0
 47128  1  0
 47129  1  0
 47130  1  0
 48131  1  0
 48132  1  0
 48133  1  0
 49134  1  0
 49135  1  0
 50136  1  0
 50137  1  0
 51138  1  0
 52139  1  0
 52140  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     -34.676   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.079  -5.830   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.542  -6.655   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.127  -2.901   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.577  -3.085   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.828  -1.532   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -33.342   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -32.008   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -30.675   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -29.341   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -28.007   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -26.674   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -25.340   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -24.006   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -22.673   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -21.339   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -20.005   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -18.672   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -17.338   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -16.004   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -14.671   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -13.337   4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -12.003   3.850   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -10.669   4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.590  -3.725   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.114  -2.261   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.037   0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       4.132   2.016   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.572  -5.510   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.096  -4.045   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.608  -1.941   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.132  -0.476   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2   39                                                            
CONECT    3   39                                                            
CONECT    4   40                                                            
CONECT    5   41                                                            
CONECT    6   49                                                            
CONECT    7   50                                                            
CONECT    8    1    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   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   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   48                                                       
CONECT   28   29   40                                                       
CONECT   29   28   41                                                       
CONECT   30   31   42                                                       
CONECT   31   30   44                                                       
CONECT   32   33   45                                                       
CONECT   33   32   46                                                       
CONECT   34   36   43                                                       
CONECT   35   37   47                                                       
CONECT   36   34   49                                                       
CONECT   37   35   50                                                       
CONECT   38   42   43                                                       
CONECT   39    2    3   40                                                  
CONECT   40    4   28   39                                                  
CONECT   41    5   29   45                                                  
CONECT   42   30   38   49                                                  
CONECT   43   34   38   52                                                  
CONECT   44   31   46   47                                                  
CONECT   45   32   41   50                                                  
CONECT   46   33   44   50                                                  
CONECT   47   35   44   49                                                  
CONECT   48   27   51   52                                                  
CONECT   49    6   36   42   47                                             
CONECT   50    7   37   45   46                                             
CONECT   51   48                                                            
CONECT   52   43   48                                                       
MASTER        0    0    0    0    0    0    0    0   52    0  110    0
END

COMPND    HMDB0036290
HETATM    1  C1  UNL     1      16.433   1.579  -2.125  1.00  0.00           C  
HETATM    2  C2  UNL     1      15.916   2.485  -1.050  1.00  0.00           C  
HETATM    3  C3  UNL     1      15.953   1.857   0.323  1.00  0.00           C  
HETATM    4  C4  UNL     1      15.118   0.601   0.391  1.00  0.00           C  
HETATM    5  C5  UNL     1      15.214   0.048   1.797  1.00  0.00           C  
HETATM    6  C6  UNL     1      14.404  -1.216   1.951  1.00  0.00           C  
HETATM    7  C7  UNL     1      12.939  -0.985   1.663  1.00  0.00           C  
HETATM    8  C8  UNL     1      12.314   0.024   2.582  1.00  0.00           C  
HETATM    9  C9  UNL     1      10.884   0.160   2.199  1.00  0.00           C  
HETATM   10  C10 UNL     1      10.328   1.292   1.803  1.00  0.00           C  
HETATM   11  C11 UNL     1       8.869   1.365   1.427  1.00  0.00           C  
HETATM   12  C12 UNL     1       8.824   1.814   0.005  1.00  0.00           C  
HETATM   13  C13 UNL     1       7.440   1.938  -0.569  1.00  0.00           C  
HETATM   14  C14 UNL     1       6.707   0.597  -0.529  1.00  0.00           C  
HETATM   15  C15 UNL     1       7.435  -0.445  -1.304  1.00  0.00           C  
HETATM   16  C16 UNL     1       6.726  -1.760  -1.247  1.00  0.00           C  
HETATM   17  C17 UNL     1       5.331  -1.594  -1.858  1.00  0.00           C  
HETATM   18  C18 UNL     1       4.595  -2.888  -1.853  1.00  0.00           C  
HETATM   19  C19 UNL     1       3.279  -2.927  -2.473  1.00  0.00           C  
HETATM   20  C20 UNL     1       2.115  -2.166  -2.037  1.00  0.00           C  
HETATM   21  C21 UNL     1       2.130  -0.674  -2.046  1.00  0.00           C  
HETATM   22  C22 UNL     1       0.754  -0.160  -1.627  1.00  0.00           C  
HETATM   23  O1  UNL     1       0.508   1.061  -1.529  1.00  0.00           O  
HETATM   24  O2  UNL     1      -0.259  -1.046  -1.343  1.00  0.00           O  
HETATM   25  C23 UNL     1      -1.564  -0.661  -0.949  1.00  0.00           C  
HETATM   26  C24 UNL     1      -2.490  -1.117  -2.027  1.00  0.00           C  
HETATM   27  C25 UNL     1      -3.953  -1.080  -1.737  1.00  0.00           C  
HETATM   28  C26 UNL     1      -4.280  -1.591  -0.348  1.00  0.00           C  
HETATM   29  C27 UNL     1      -3.738  -3.039  -0.338  1.00  0.00           C  
HETATM   30  C28 UNL     1      -3.398  -0.864   0.589  1.00  0.00           C  
HETATM   31  C29 UNL     1      -3.906  -0.045   1.469  1.00  0.00           C  
HETATM   32  C30 UNL     1      -5.365   0.223   1.605  1.00  0.00           C  
HETATM   33  C31 UNL     1      -6.181  -0.979   1.191  1.00  0.00           C  
HETATM   34  C32 UNL     1      -5.710  -1.670  -0.044  1.00  0.00           C  
HETATM   35  C33 UNL     1      -6.658  -1.324  -1.165  1.00  0.00           C  
HETATM   36  C34 UNL     1      -7.964  -2.090  -0.868  1.00  0.00           C  
HETATM   37  C35 UNL     1      -8.479  -1.612   0.418  1.00  0.00           C  
HETATM   38  C36 UNL     1      -8.514  -2.814   1.380  1.00  0.00           C  
HETATM   39  C37 UNL     1      -9.812  -0.987   0.504  1.00  0.00           C  
HETATM   40  C38 UNL     1     -10.154   0.191  -0.279  1.00  0.00           C  
HETATM   41  C39 UNL     1     -10.048   0.088  -1.774  1.00  0.00           C  
HETATM   42  C40 UNL     1     -11.659   0.427  -0.029  1.00  0.00           C  
HETATM   43  C41 UNL     1     -12.247   1.555  -0.747  1.00  0.00           C  
HETATM   44  C42 UNL     1     -11.794   2.935  -0.571  1.00  0.00           C  
HETATM   45  C43 UNL     1     -12.654   3.796  -1.574  1.00  0.00           C  
HETATM   46  C44 UNL     1     -12.010   3.625   0.722  1.00  0.00           C  
HETATM   47  C45 UNL     1     -11.363   3.019   1.916  1.00  0.00           C  
HETATM   48  C46 UNL     1     -13.479   3.821   1.059  1.00  0.00           C  
HETATM   49  C47 UNL     1      -9.814  -0.597   1.971  1.00  0.00           C  
HETATM   50  C48 UNL     1      -8.344  -0.355   2.354  1.00  0.00           C  
HETATM   51  C49 UNL     1      -7.604  -0.558   1.073  1.00  0.00           C  
HETATM   52  C50 UNL     1      -1.933  -1.141   0.404  1.00  0.00           C  
HETATM   53  H1  UNL     1      16.238   2.099  -3.100  1.00  0.00           H  
HETATM   54  H2  UNL     1      17.535   1.455  -2.079  1.00  0.00           H  
HETATM   55  H3  UNL     1      15.874   0.638  -2.170  1.00  0.00           H  
HETATM   56  H4  UNL     1      16.603   3.376  -1.016  1.00  0.00           H  
HETATM   57  H5  UNL     1      14.903   2.864  -1.279  1.00  0.00           H  
HETATM   58  H6  UNL     1      15.599   2.616   1.051  1.00  0.00           H  
HETATM   59  H7  UNL     1      17.020   1.655   0.567  1.00  0.00           H  
HETATM   60  H8  UNL     1      14.077   0.876   0.136  1.00  0.00           H  
HETATM   61  H9  UNL     1      15.545  -0.136  -0.320  1.00  0.00           H  
HETATM   62  H10 UNL     1      16.273  -0.214   1.992  1.00  0.00           H  
HETATM   63  H11 UNL     1      14.918   0.820   2.508  1.00  0.00           H  
HETATM   64  H12 UNL     1      14.800  -2.003   1.284  1.00  0.00           H  
HETATM   65  H13 UNL     1      14.505  -1.561   2.995  1.00  0.00           H  
HETATM   66  H14 UNL     1      12.398  -1.944   1.786  1.00  0.00           H  
HETATM   67  H15 UNL     1      12.761  -0.638   0.628  1.00  0.00           H  
HETATM   68  H16 UNL     1      12.836   0.980   2.635  1.00  0.00           H  
HETATM   69  H17 UNL     1      12.322  -0.429   3.611  1.00  0.00           H  
HETATM   70  H18 UNL     1      10.246  -0.714   2.245  1.00  0.00           H  
HETATM   71  H19 UNL     1      10.951   2.177   1.751  1.00  0.00           H  
HETATM   72  H20 UNL     1       8.432   2.107   2.139  1.00  0.00           H  
HETATM   73  H21 UNL     1       8.410   0.378   1.594  1.00  0.00           H  
HETATM   74  H22 UNL     1       9.267   2.853  -0.018  1.00  0.00           H  
HETATM   75  H23 UNL     1       9.509   1.198  -0.601  1.00  0.00           H  
HETATM   76  H24 UNL     1       6.872   2.624   0.091  1.00  0.00           H  
HETATM   77  H25 UNL     1       7.490   2.348  -1.576  1.00  0.00           H  
HETATM   78  H26 UNL     1       5.726   0.820  -1.030  1.00  0.00           H  
HETATM   79  H27 UNL     1       6.491   0.331   0.508  1.00  0.00           H  
HETATM   80  H28 UNL     1       8.511  -0.524  -1.030  1.00  0.00           H  
HETATM   81  H29 UNL     1       7.469  -0.162  -2.401  1.00  0.00           H  
HETATM   82  H30 UNL     1       7.267  -2.561  -1.772  1.00  0.00           H  
HETATM   83  H31 UNL     1       6.655  -2.065  -0.174  1.00  0.00           H  
HETATM   84  H32 UNL     1       4.816  -0.916  -1.127  1.00  0.00           H  
HETATM   85  H33 UNL     1       5.432  -1.163  -2.848  1.00  0.00           H  
HETATM   86  H34 UNL     1       4.587  -3.296  -0.779  1.00  0.00           H  
HETATM   87  H35 UNL     1       5.268  -3.656  -2.373  1.00  0.00           H  
HETATM   88  H36 UNL     1       3.413  -2.664  -3.598  1.00  0.00           H  
HETATM   89  H37 UNL     1       2.943  -4.032  -2.484  1.00  0.00           H  
HETATM   90  H38 UNL     1       1.248  -2.469  -2.733  1.00  0.00           H  
HETATM   91  H39 UNL     1       1.737  -2.535  -1.012  1.00  0.00           H  
HETATM   92  H40 UNL     1       2.382  -0.266  -3.021  1.00  0.00           H  
HETATM   93  H41 UNL     1       2.770  -0.300  -1.230  1.00  0.00           H  
HETATM   94  H42 UNL     1      -1.563   0.453  -0.925  1.00  0.00           H  
HETATM   95  H43 UNL     1      -2.331  -0.373  -2.877  1.00  0.00           H  
HETATM   96  H44 UNL     1      -2.164  -2.074  -2.501  1.00  0.00           H  
HETATM   97  H45 UNL     1      -4.438  -1.753  -2.484  1.00  0.00           H  
HETATM   98  H46 UNL     1      -4.317  -0.069  -1.916  1.00  0.00           H  
HETATM   99  H47 UNL     1      -3.502  -3.322   0.692  1.00  0.00           H  
HETATM  100  H48 UNL     1      -4.579  -3.712  -0.671  1.00  0.00           H  
HETATM  101  H49 UNL     1      -2.863  -3.173  -0.960  1.00  0.00           H  
HETATM  102  H50 UNL     1      -3.223   0.469   2.138  1.00  0.00           H  
HETATM  103  H51 UNL     1      -5.553   0.499   2.662  1.00  0.00           H  
HETATM  104  H52 UNL     1      -5.586   1.126   1.000  1.00  0.00           H  
HETATM  105  H53 UNL     1      -6.100  -1.685   2.073  1.00  0.00           H  
HETATM  106  H54 UNL     1      -5.944  -2.777   0.153  1.00  0.00           H  
HETATM  107  H55 UNL     1      -6.824  -0.236  -1.184  1.00  0.00           H  
HETATM  108  H56 UNL     1      -6.374  -1.666  -2.156  1.00  0.00           H  
HETATM  109  H57 UNL     1      -7.569  -3.156  -0.789  1.00  0.00           H  
HETATM  110  H58 UNL     1      -8.634  -2.145  -1.718  1.00  0.00           H  
HETATM  111  H59 UNL     1      -8.171  -3.754   0.851  1.00  0.00           H  
HETATM  112  H60 UNL     1      -9.555  -3.066   1.686  1.00  0.00           H  
HETATM  113  H61 UNL     1      -7.842  -2.711   2.226  1.00  0.00           H  
HETATM  114  H62 UNL     1     -10.583  -1.802   0.407  1.00  0.00           H  
HETATM  115  H63 UNL     1      -9.602   1.091   0.019  1.00  0.00           H  
HETATM  116  H64 UNL     1      -8.984   0.149  -2.131  1.00  0.00           H  
HETATM  117  H65 UNL     1     -10.629  -0.729  -2.220  1.00  0.00           H  
HETATM  118  H66 UNL     1     -10.478   1.030  -2.183  1.00  0.00           H  
HETATM  119  H67 UNL     1     -12.170  -0.512  -0.428  1.00  0.00           H  
HETATM  120  H68 UNL     1     -11.876   0.453   1.028  1.00  0.00           H  
HETATM  121  H69 UNL     1     -13.357   1.544  -0.414  1.00  0.00           H  
HETATM  122  H70 UNL     1     -12.407   1.343  -1.860  1.00  0.00           H  
HETATM  123  H71 UNL     1     -10.759   3.131  -0.918  1.00  0.00           H  
HETATM  124  H72 UNL     1     -12.614   4.851  -1.281  1.00  0.00           H  
HETATM  125  H73 UNL     1     -12.302   3.624  -2.587  1.00  0.00           H  
HETATM  126  H74 UNL     1     -13.706   3.458  -1.494  1.00  0.00           H  
HETATM  127  H75 UNL     1     -11.613   4.689   0.648  1.00  0.00           H  
HETATM  128  H76 UNL     1     -12.013   2.282   2.431  1.00  0.00           H  
HETATM  129  H77 UNL     1     -10.392   2.586   1.620  1.00  0.00           H  
HETATM  130  H78 UNL     1     -11.102   3.854   2.636  1.00  0.00           H  
HETATM  131  H79 UNL     1     -13.985   2.868   1.324  1.00  0.00           H  
HETATM  132  H80 UNL     1     -14.021   4.393   0.290  1.00  0.00           H  
HETATM  133  H81 UNL     1     -13.503   4.447   1.981  1.00  0.00           H  
HETATM  134  H82 UNL     1     -10.250  -1.394   2.608  1.00  0.00           H  
HETATM  135  H83 UNL     1     -10.338   0.315   2.221  1.00  0.00           H  
HETATM  136  H84 UNL     1      -8.027  -0.954   3.203  1.00  0.00           H  
HETATM  137  H85 UNL     1      -8.183   0.716   2.669  1.00  0.00           H  
HETATM  138  H86 UNL     1      -7.695   0.397   0.504  1.00  0.00           H  
HETATM  139  H87 UNL     1      -1.799  -2.223   0.487  1.00  0.00           H  
HETATM  140  H88 UNL     1      -1.422  -0.568   1.204  1.00  0.00           H  
CONECT    1    2   53   54   55
CONECT    2    3   56   57
CONECT    3    4   58   59
CONECT    4    5   60   61
CONECT    5    6   62   63
CONECT    6    7   64   65
CONECT    7    8   66   67
CONECT    8    9   68   69
CONECT    9   10   10   70
CONECT   10   11   71
CONECT   11   12   72   73
CONECT   12   13   74   75
CONECT   13   14   76   77
CONECT   14   15   78   79
CONECT   15   16   80   81
CONECT   16   17   82   83
CONECT   17   18   84   85
CONECT   18   19   86   87
CONECT   19   20   88   89
CONECT   20   21   90   91
CONECT   21   22   92   93
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   26   52   94
CONECT   26   27   95   96
CONECT   27   28   97   98
CONECT   28   29   30   34
CONECT   29   99  100  101
CONECT   30   31   31   52
CONECT   31   32  102
CONECT   32   33  103  104
CONECT   33   34   51  105
CONECT   34   35  106
CONECT   35   36  107  108
CONECT   36   37  109  110
CONECT   37   38   39   51
CONECT   38  111  112  113
CONECT   39   40   49  114
CONECT   40   41   42  115
CONECT   41  116  117  118
CONECT   42   43  119  120
CONECT   43   44  121  122
CONECT   44   45   46  123
CONECT   45  124  125  126
CONECT   46   47   48  127
CONECT   47  128  129  130
CONECT   48  131  132  133
CONECT   49   50  134  135
CONECT   50   51  136  137
CONECT   51  138
CONECT   52  139  140
END

HMDB0036290
     RDKit          3D
Campesteryl brassidate
140143  0  0  0  0  0  0  0  0999 V2000
   16.4327    1.5793   -2.1246 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9159    2.4850   -1.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9535    1.8571    0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1175    0.6010    0.3909 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2141    0.0483    1.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4036   -1.2160    1.9508 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9387   -0.9855    1.6633 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3144    0.0243    2.5822 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8837    0.1600    2.1994 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3285    1.2921    1.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8685    1.3648    1.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8238    1.8145    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4399    1.9383   -0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7075    0.5973   -0.5290 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4349   -0.4449   -1.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7263   -1.7597   -1.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3312   -1.5937   -1.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5950   -2.8884   -1.8528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2788   -2.9269   -2.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1150   -2.1657   -2.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1296   -0.6742   -2.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7542   -0.1603   -1.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5076    1.0612   -1.5291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2588   -1.0459   -1.3430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5639   -0.6611   -0.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4897   -1.1168   -2.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9531   -1.0796   -1.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2799   -1.5911   -0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7376   -3.0394   -0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3985   -0.8643    0.5890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9064   -0.0454    1.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3654    0.2233    1.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1811   -0.9787    1.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7099   -1.6696   -0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6578   -1.3243   -1.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9645   -2.0899   -0.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4787   -1.6116    0.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5137   -2.8142    1.3802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8117   -0.9867    0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1543    0.1911   -0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0476    0.0877   -1.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6585    0.4270   -0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2474    1.5546   -0.7473 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7935    2.9351   -0.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6545    3.7958   -1.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0098    3.6252    0.7222 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3629    3.0189    1.9162 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4789    3.8205    1.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8136   -0.5974    1.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3441   -0.3545    2.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6037   -0.5576    1.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9328   -1.1409    0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2383    2.0987   -3.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5345    1.4552   -2.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8737    0.6381   -2.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.6030    3.3757   -1.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9035    2.8642   -1.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5989    2.6163    1.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0202    1.6546    0.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0774    0.8757    0.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5454   -0.1359   -0.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2727   -0.2137    1.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9181    0.8205    2.5084 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8003   -2.0033    1.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5049   -1.5615    2.9945 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3982   -1.9438    1.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7615   -0.6381    0.6284 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8364    0.9805    2.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3221   -0.4294    3.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2459   -0.7143    2.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9506    2.1767    1.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4318    2.1069    2.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4104    0.3780    1.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2666    2.8526   -0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5088    1.1978   -0.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8721    2.6237    0.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4905    2.3478   -1.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7264    0.8202   -1.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4912    0.3309    0.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5115   -0.5243   -1.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4689   -0.1623   -2.4014 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2666   -2.5612   -1.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6553   -2.0648   -0.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8159   -0.9157   -1.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4319   -1.1626   -2.8482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5868   -3.2957   -0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2683   -3.6564   -2.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4127   -2.6644   -3.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9428   -4.0320   -2.4840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2479   -2.4689   -2.7334 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7367   -2.5349   -1.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3821   -0.2656   -3.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7696   -0.3001   -1.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5627    0.4533   -0.9254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3314   -0.3734   -2.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1638   -2.0743   -2.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4377   -1.7526   -2.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3168   -0.0686   -1.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5024   -3.3216    0.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5789   -3.7122   -0.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8629   -3.1726   -0.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2230    0.4688    2.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5534    0.4987    2.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5857    1.1259    1.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1003   -1.6853    2.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9443   -2.7773    0.1531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8243   -0.2355   -1.1835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3737   -1.6660   -2.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5688   -3.1555   -0.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6340   -2.1454   -1.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1713   -3.7543    0.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5554   -3.0664    1.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8417   -2.7107    2.2258 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5833   -1.8021    0.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6018    1.0912    0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9842    0.1490   -2.1315 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6288   -0.7289   -2.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4781    1.0302   -2.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1704   -0.5120   -0.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8760    0.4535    1.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3571    1.5441   -0.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4067    1.3427   -1.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7589    3.1312   -0.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6140    4.8515   -1.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3021    3.6239   -2.5867 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7055    3.4584   -1.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6126    4.6893    0.6478 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0130    2.2823    2.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3917    2.5858    1.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1018    3.8541    2.6365 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9852    2.8683    1.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.0214    4.3933    0.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5026    4.4474    1.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2501   -1.3945    2.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3377    0.3150    2.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0271   -0.9536    3.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1834    0.7163    2.6690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6952    0.3969    0.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7989   -2.2232    0.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4224   -0.5684    1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 44 46  1  0
 46 47  1  0
 46 48  1  0
 39 49  1  0
 49 50  1  0
 50 51  1  0
 30 52  1  0
 52 25  1  0
 34 28  1  0
 51 37  1  0
 51 33  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  0
  2 57  1  0
  3 58  1  0
  3 59  1  0
  4 60  1  0
  4 61  1  0
  5 62  1  0
  5 63  1  0
  6 64  1  0
  6 65  1  0
  7 66  1  0
  7 67  1  0
  8 68  1  0
  8 69  1  0
  9 70  1  0
 10 71  1  0
 11 72  1  0
 11 73  1  0
 12 74  1  0
 12 75  1  0
 13 76  1  0
 13 77  1  0
 14 78  1  0
 14 79  1  0
 15 80  1  0
 15 81  1  0
 16 82  1  0
 16 83  1  0
 17 84  1  0
 17 85  1  0
 18 86  1  0
 18 87  1  0
 19 88  1  0
 19 89  1  0
 20 90  1  0
 20 91  1  0
 21 92  1  0
 21 93  1  0
 25 94  1  0
 26 95  1  0
 26 96  1  0
 27 97  1  0
 27 98  1  0
 29 99  1  0
 29100  1  0
 29101  1  0
 31102  1  0
 32103  1  0
 32104  1  0
 33105  1  0
 34106  1  0
 35107  1  0
 35108  1  0
 36109  1  0
 36110  1  0
 38111  1  0
 38112  1  0
 38113  1  0
 39114  1  0
 40115  1  0
 41116  1  0
 41117  1  0
 41118  1  0
 42119  1  0
 42120  1  0
 43121  1  0
 43122  1  0
 44123  1  0
 45124  1  0
 45125  1  0
 45126  1  0
 46127  1  0
 47128  1  0
 47129  1  0
 47130  1  0
 48131  1  0
 48132  1  0
 48133  1  0
 49134  1  0
 49135  1  0
 50136  1  0
 50137  1  0
 51138  1  0
 52139  1  0
 52140  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Campesteryl brassidic acid	Generator
14-(5,6-Dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl (13E)-docos-13-enoic acid	HMDB

Chemical Formula

C₅₀H₈₈O₂

Average Molecular Weight

721.2325

Monoisotopic Molecular Weight

720.67843206

IUPAC Name

14-(5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl (13E)-docos-13-enoate

Traditional Name

14-(5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl (13E)-docos-13-enoate

CAS Registry Number

110671-73-3

SMILES

CCCCCCCC\C=C\CCCCCCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCC(C)C(C)C

InChI Identifier

InChI=1S/C50H88O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-48(51)52-43-34-36-49(6)42(38-43)30-31-44-46-33-32-45(50(46,7)37-35-47(44)49)41(5)29-28-40(4)39(2)3/h15-16,30,39-41,43-47H,8-14,17-29,31-38H2,1-7H3/b16-15+

InChI Key

SVGTUNXQTXZOHW-FOCLMDBBSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as steroid esters. Steroid esters are compounds containing a steroid moiety which bears a carboxylic acid ester group.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid esters

Direct Parent

Steroid esters

Alternative Parents

Substituents

Steroid ester
Delta-5-steroid
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0036290)

Tissue

Nervous tissue

Hepatic tissue (HMDB: HMDB0036290)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036290)

Source

Endogenous

Endogenous (HMDB: HMDB0036290)

Animal

Animal (HMDB: HMDB0036290)

Exogenous

Food

Food (HMDB: HMDB0036290)

Fat and oil

Fats and oils (FooDB: FOOD00864)

Exogenous (HMDB: HMDB0036290)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0036290)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0036290)

Lipid metabolism pathway (HMDB: HMDB0036290)

Cellular process

Cell signaling (HMDB: HMDB0036290)

Biochemical process

Lipid transport (HMDB: HMDB0036290)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036290)

Molecular messenger

Signaling molecule (HMDB: HMDB0036290)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036290)

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	5.8e-06 g/L	ALOGPS
logP	10.95	ALOGPS
logP	16.63	ChemAxon
logS	-8.1	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	26	ChemAxon
Refractivity	227.48 m³·mol⁻¹	ChemAxon
Polarizability	98.43 Å³	ChemAxon
Number of Rings	4	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]+	277.227	31661259
DarkChem	[M-H]-	275.715	31661259
DeepCCS	[M+H]+	282.561	30932474
DeepCCS	[M-H]-	280.165	30932474
DeepCCS	[M-2H]-	313.213	30932474
DeepCCS	[M+Na]+	288.4	30932474
AllCCS	[M+H]+	273.5	32859911
AllCCS	[M+H-H2O]+	273.3	32859911
AllCCS	[M+NH4]+	273.6	32859911
AllCCS	[M+Na]+	273.7	32859911
AllCCS	[M-H]-	226.5	32859911
AllCCS	[M+Na-2H]-	233.8	32859911
AllCCS	[M+HCOO]-	241.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Campesteryl brassidate	CCCCCCCC\C=C\CCCCCCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCC(C)C(C)C	4660.8	Standard polar	33892256
Campesteryl brassidate	CCCCCCCC\C=C\CCCCCCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCC(C)C(C)C	5265.6	Standard non polar	33892256
Campesteryl brassidate	CCCCCCCC\C=C\CCCCCCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCC(C)C(C)C	5063.3	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Campesteryl brassidate 10V, Positive-QTOF	splash10-00di-2128213900-5bbc595d22665dc3f2d3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Campesteryl brassidate 20V, Positive-QTOF	splash10-0fl9-5139101000-c5f7f007300af6a378d9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Campesteryl brassidate 40V, Positive-QTOF	splash10-000i-9287010000-cf2dd1ebf7917034c76c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Campesteryl brassidate 10V, Negative-QTOF	splash10-014i-0006000900-ab7400c02fe7d46ef08b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Campesteryl brassidate 20V, Negative-QTOF	splash10-00kb-0019000200-2c9de73d9841ac3290c3	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Campesteryl brassidate 40V, Negative-QTOF	splash10-00lv-3019000000-fa411a9e48304d731511	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Campesteryl brassidate 10V, Negative-QTOF	splash10-014i-0002000900-251638449e23c202c243	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Campesteryl brassidate 20V, Negative-QTOF	splash10-014i-0005000900-58dfda4e46d5ba362770	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Campesteryl brassidate 40V, Negative-QTOF	splash10-0ar1-7109415400-c7037963b29df2ddf7e6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Campesteryl brassidate 10V, Positive-QTOF	splash10-00el-4039122600-08318bd0f5386779da0f	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Campesteryl brassidate 20V, Positive-QTOF	splash10-0btc-9102000000-51010a8922e423422219	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Campesteryl brassidate 40V, Positive-QTOF	splash10-0536-9100000000-482f8c51ea54188e3b07	2021-09-24	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

FDB015156

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

13828691

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1854331

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 Campesteryl brassidate (HMDB0036290)

MOL for HMDB0036290 (Campesteryl brassidate)

3D MOL for HMDB0036290 (Campesteryl brassidate)

3D SDF for HMDB0036290 (Campesteryl brassidate)

3D-SDF for HMDB0036290 (Campesteryl brassidate)

PDB for HMDB0036290 (Campesteryl brassidate)

3D PDB for HMDB0036290 (Campesteryl brassidate)

SMILES for HMDB0036290 (Campesteryl brassidate)

INCHI for HMDB0036290 (Campesteryl brassidate)

Structure for HMDB0036290 (Campesteryl brassidate)

3D Structure for HMDB0036290 (Campesteryl brassidate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra