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 21:24:42 UTC

Update Date

2022-03-07 02:54:51 UTC

HMDB ID

HMDB0036289

Secondary Accession Numbers

HMDB36289

Metabolite Identification

Common Name

Campesteryl stearate

Description

Campesteryl stearate 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. Campesteryl stearate 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 05061309032D          

 48 51  0  0  0  0            999 V2000
  -15.7184    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
  -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  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
 29 28  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 35  2  1  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 26  2  0  0  0  0
 38 34  1  0  0  0  0
 39 30  1  0  0  0  0
 39 34  1  0  0  0  0
 40 27  1  0  0  0  0
 41 28  1  0  0  0  0
 41 37  1  0  0  0  0
 42 29  1  0  0  0  0
 42 40  1  0  0  0  0
 43 31  1  0  0  0  0
 43 40  1  0  0  0  0
 44 23  1  0  0  0  0
 45  6  1  0  0  0  0
 45 32  1  0  0  0  0
 45 38  1  0  0  0  0
 45 43  1  0  0  0  0
 46  7  1  0  0  0  0
 46 33  1  0  0  0  0
 46 41  1  0  0  0  0
 46 42  1  0  0  0  0
 47 44  2  0  0  0  0
 48 39  1  0  0  0  0
 48 44  1  0  0  0  0
M  END

HMDB0036289
     RDKit          3D
Campesteryl stearate
130133  0  0  0  0  0  0  0  0999 V2000
   15.5253    1.0516    3.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4977   -0.3801    2.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3213   -0.4869    1.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6531    0.4517    0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7802    0.5990   -0.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4446    1.2025   -0.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5210    0.5520    0.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1307    1.0698    0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2140    0.8425   -0.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5344    1.2710   -2.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4617    1.1010   -3.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9990   -0.2544   -3.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2753   -1.0890   -2.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0095   -0.3222   -2.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2614   -1.1396   -1.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9928   -0.4210   -0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0909   -0.2652   -1.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8201    0.4522   -1.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7972    1.6956   -1.7933 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6843   -0.0970   -1.0048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5206    0.6147   -0.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8822    0.7738    0.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3797    0.7277    0.8966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9428   -0.5841    0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4271   -1.6389    1.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5784   -0.8225   -0.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2032   -1.8426   -1.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1813   -2.7141   -0.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8454   -2.0904    0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4516   -0.6561    0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1897   -0.0409    1.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6252    0.0986    1.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1675   -1.0902    0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3223   -0.7643   -1.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4155   -1.5241    1.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6850   -1.4726    0.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7543   -1.9954    1.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1912   -0.0963   -0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4487    0.7875    1.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8841    2.1595    0.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8812    2.9149   -0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2404    2.3324    0.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5110    3.8351    0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5708    1.6688   -1.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2326   -2.9428    1.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7326   -3.0283    1.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3123   -2.3282    0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6445    0.1113   -1.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2568    1.6431    2.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7573    1.1325    4.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5131    1.5158    2.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2358   -1.0434    3.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4489   -0.6738    2.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4484   -0.3268    2.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3570   -1.5299    1.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6704    0.1108    0.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9496    1.4692    0.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2956    1.1918   -1.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6266   -0.4590   -1.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5991    2.2862   -0.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0134    1.4770   -1.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8893    0.8341    1.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5999   -0.5470    0.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5865    0.7022    1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1689    2.1920    0.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2296    1.3569   -0.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9240   -0.2484   -0.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3791    0.5931   -2.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9120    2.3340   -2.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5610    1.7531   -2.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8760    1.6127   -4.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8484   -0.8882   -3.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3400   -0.1505   -4.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7469   -1.6047   -1.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8716   -1.9976   -3.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3755   -0.2231   -2.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3186    0.6631   -1.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9322   -2.1292   -1.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8912   -1.3744   -0.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007    0.5308   -0.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5126   -1.0729    0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7504   -1.3099   -2.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5425    0.1309   -2.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2769    1.6677   -1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2991    0.0819    1.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5823    1.8017    1.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6345    1.0176    1.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8211    1.5043    0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0533   -1.6372    2.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3993   -1.4530    1.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3719   -2.6561    0.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9540   -2.0309   -2.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9404   -2.9807   -1.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7208   -3.7150   -0.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3931   -2.6267    1.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7494   -0.1237   -0.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7991    1.0085    1.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1106   -0.5295    2.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6842    1.0439    0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1939    0.3033    2.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4627   -1.1757   -1.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2011   -1.2440   -1.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3088    0.3133   -1.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5887   -0.9150    2.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7436   -2.1820   -0.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6207   -1.5892    2.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7629   -1.8976    0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5613   -3.1037    1.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5919    0.4609   -0.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1623   -0.3152   -0.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1760    0.3003    1.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4460    0.8826    1.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8684    2.7996    1.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8021    2.4688   -1.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8917    3.0018    0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2579    3.9508   -0.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9737    2.0285    1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6044    3.9836    0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1298    4.1357   -0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0042    4.3906    0.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7492    1.5917   -1.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1628    0.7386   -0.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3305    2.3326   -1.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5719   -3.7035    0.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6705   -3.0813    2.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4193   -4.1065    1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3779   -2.5478    2.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6100   -2.9978   -0.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1866   -0.3707   -2.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2013    0.9983   -1.9999 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  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 35 45  1  0
 45 46  1  0
 46 47  1  0
 26 48  1  0
 48 21  1  0
 30 24  1  0
 47 33  1  0
 47 29  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  0
  2 53  1  0
  3 54  1  0
  3 55  1  0
  4 56  1  0
  4 57  1  0
  5 58  1  0
  5 59  1  0
  6 60  1  0
  6 61  1  0
  7 62  1  0
  7 63  1  0
  8 64  1  0
  8 65  1  0
  9 66  1  0
  9 67  1  0
 10 68  1  0
 10 69  1  0
 11 70  1  0
 11 71  1  0
 12 72  1  0
 12 73  1  0
 13 74  1  0
 13 75  1  0
 14 76  1  0
 14 77  1  0
 15 78  1  0
 15 79  1  0
 16 80  1  0
 16 81  1  0
 17 82  1  0
 17 83  1  0
 21 84  1  0
 22 85  1  0
 22 86  1  0
 23 87  1  0
 23 88  1  0
 25 89  1  0
 25 90  1  0
 25 91  1  0
 27 92  1  0
 28 93  1  0
 28 94  1  0
 29 95  1  0
 30 96  1  0
 31 97  1  0
 31 98  1  0
 32 99  1  0
 32100  1  0
 34101  1  0
 34102  1  0
 34103  1  0
 35104  1  0
 36105  1  0
 37106  1  0
 37107  1  0
 37108  1  0
 38109  1  0
 38110  1  0
 39111  1  0
 39112  1  0
 40113  1  0
 41114  1  0
 41115  1  0
 41116  1  0
 42117  1  0
 43118  1  0
 43119  1  0
 43120  1  0
 44121  1  0
 44122  1  0
 44123  1  0
 45124  1  0
 45125  1  0
 46126  1  0
 46127  1  0
 47128  1  0
 48129  1  0
 48130  1  0
M  END


  Mrv0541 05061309032D          

 48 51  0  0  0  0            999 V2000
  -15.7184    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
  -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  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
 29 28  1  0  0  0  0
 32 30  1  0  0  0  0
 33 31  1  0  0  0  0
 35  2  1  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 26  2  0  0  0  0
 38 34  1  0  0  0  0
 39 30  1  0  0  0  0
 39 34  1  0  0  0  0
 40 27  1  0  0  0  0
 41 28  1  0  0  0  0
 41 37  1  0  0  0  0
 42 29  1  0  0  0  0
 42 40  1  0  0  0  0
 43 31  1  0  0  0  0
 43 40  1  0  0  0  0
 44 23  1  0  0  0  0
 45  6  1  0  0  0  0
 45 32  1  0  0  0  0
 45 38  1  0  0  0  0
 45 43  1  0  0  0  0
 46  7  1  0  0  0  0
 46 33  1  0  0  0  0
 46 41  1  0  0  0  0
 46 42  1  0  0  0  0
 47 44  2  0  0  0  0
 48 39  1  0  0  0  0
 48 44  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036289

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCC(C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C46H82O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-44(47)48-39-30-32-45(6)38(34-39)26-27-40-42-29-28-41(46(42,7)33-31-43(40)45)37(5)25-24-36(4)35(2)3/h26,35-37,39-43H,8-25,27-34H2,1-7H3

> <INCHI_KEY>
MUHWUERCGJWBKA-UHFFFAOYSA-N

> <FORMULA>
C46H82O2

> <MOLECULAR_WEIGHT>
667.1421

> <EXACT_MASS>
666.631481868

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
89.62803524781248

> <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 octadecanoate

> <ALOGPS_LOGP>
10.64

> <JCHEM_LOGP>
15.210099359333334

> <ALOGPS_LOGS>
-8.03

> <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>
207.95850000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.25e-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 octadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036289
     RDKit          3D
Campesteryl stearate
130133  0  0  0  0  0  0  0  0999 V2000
   15.5253    1.0516    3.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4977   -0.3801    2.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3213   -0.4869    1.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6531    0.4517    0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7802    0.5990   -0.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4446    1.2025   -0.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5210    0.5520    0.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1307    1.0698    0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2140    0.8425   -0.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5344    1.2710   -2.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4617    1.1010   -3.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9990   -0.2544   -3.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2753   -1.0890   -2.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0095   -0.3222   -2.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2614   -1.1396   -1.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9928   -0.4210   -0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0909   -0.2652   -1.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8201    0.4522   -1.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7972    1.6956   -1.7933 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6843   -0.0970   -1.0048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5206    0.6147   -0.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8822    0.7738    0.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3797    0.7277    0.8966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9428   -0.5841    0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4271   -1.6389    1.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5784   -0.8225   -0.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2032   -1.8426   -1.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1813   -2.7141   -0.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8454   -2.0904    0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4516   -0.6561    0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1897   -0.0409    1.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6252    0.0986    1.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1675   -1.0902    0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3223   -0.7643   -1.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4155   -1.5241    1.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6850   -1.4726    0.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7543   -1.9954    1.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1912   -0.0963   -0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4487    0.7875    1.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8841    2.1595    0.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8812    2.9149   -0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2404    2.3324    0.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5110    3.8351    0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5708    1.6688   -1.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2326   -2.9428    1.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7326   -3.0283    1.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3123   -2.3282    0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6445    0.1113   -1.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2568    1.6431    2.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7573    1.1325    4.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5131    1.5158    2.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2358   -1.0434    3.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4489   -0.6738    2.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4484   -0.3268    2.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3570   -1.5299    1.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6704    0.1108    0.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9496    1.4692    0.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2956    1.1918   -1.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6266   -0.4590   -1.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5991    2.2862   -0.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0134    1.4770   -1.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8893    0.8341    1.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5999   -0.5470    0.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5865    0.7022    1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1689    2.1920    0.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2296    1.3569   -0.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9240   -0.2484   -0.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3791    0.5931   -2.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9120    2.3340   -2.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5610    1.7531   -2.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8760    1.6127   -4.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8484   -0.8882   -3.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3400   -0.1505   -4.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7469   -1.6047   -1.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8716   -1.9976   -3.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3755   -0.2231   -2.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3186    0.6631   -1.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9322   -2.1292   -1.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8912   -1.3744   -0.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007    0.5308   -0.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5126   -1.0729    0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7504   -1.3099   -2.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5425    0.1309   -2.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2769    1.6677   -1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2991    0.0819    1.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5823    1.8017    1.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6345    1.0176    1.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8211    1.5043    0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0533   -1.6372    2.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3993   -1.4530    1.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3719   -2.6561    0.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9540   -2.0309   -2.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9404   -2.9807   -1.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7208   -3.7150   -0.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3931   -2.6267    1.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7494   -0.1237   -0.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7991    1.0085    1.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1106   -0.5295    2.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6842    1.0439    0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1939    0.3033    2.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4627   -1.1757   -1.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2011   -1.2440   -1.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3088    0.3133   -1.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5887   -0.9150    2.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7436   -2.1820   -0.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6207   -1.5892    2.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7629   -1.8976    0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5613   -3.1037    1.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5919    0.4609   -0.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1623   -0.3152   -0.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1760    0.3003    1.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4460    0.8826    1.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8684    2.7996    1.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8021    2.4688   -1.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8917    3.0018    0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2579    3.9508   -0.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9737    2.0285    1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6044    3.9836    0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1298    4.1357   -0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0042    4.3906    0.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7492    1.5917   -1.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1628    0.7386   -0.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3305    2.3326   -1.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5719   -3.7035    0.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6705   -3.0813    2.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4193   -4.1065    1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3779   -2.5478    2.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6100   -2.9978   -0.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1866   -0.3707   -2.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2013    0.9983   -1.9999 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  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 35 45  1  0
 45 46  1  0
 46 47  1  0
 26 48  1  0
 48 21  1  0
 30 24  1  0
 47 33  1  0
 47 29  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  0
  2 53  1  0
  3 54  1  0
  3 55  1  0
  4 56  1  0
  4 57  1  0
  5 58  1  0
  5 59  1  0
  6 60  1  0
  6 61  1  0
  7 62  1  0
  7 63  1  0
  8 64  1  0
  8 65  1  0
  9 66  1  0
  9 67  1  0
 10 68  1  0
 10 69  1  0
 11 70  1  0
 11 71  1  0
 12 72  1  0
 12 73  1  0
 13 74  1  0
 13 75  1  0
 14 76  1  0
 14 77  1  0
 15 78  1  0
 15 79  1  0
 16 80  1  0
 16 81  1  0
 17 82  1  0
 17 83  1  0
 21 84  1  0
 22 85  1  0
 22 86  1  0
 23 87  1  0
 23 88  1  0
 25 89  1  0
 25 90  1  0
 25 91  1  0
 27 92  1  0
 28 93  1  0
 28 94  1  0
 29 95  1  0
 30 96  1  0
 31 97  1  0
 31 98  1  0
 32 99  1  0
 32100  1  0
 34101  1  0
 34102  1  0
 34103  1  0
 35104  1  0
 36105  1  0
 37106  1  0
 37107  1  0
 37108  1  0
 38109  1  0
 38110  1  0
 39111  1  0
 39112  1  0
 40113  1  0
 41114  1  0
 41115  1  0
 41116  1  0
 42117  1  0
 43118  1  0
 43119  1  0
 43120  1  0
 44121  1  0
 44122  1  0
 44123  1  0
 45124  1  0
 45125  1  0
 46126  1  0
 46127  1  0
 47128  1  0
 48129  1  0
 48130  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     -29.341   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     -28.007   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -26.674   4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -25.340   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -24.006   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -22.673   3.850   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -21.339   4.620   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -20.005   3.850   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -18.672   4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -17.338   3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -16.004   4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -14.671   3.850   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -13.337   4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -12.003   3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -10.669   4.620   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.590  -3.725   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.114  -2.261   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.037   0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.132   2.016   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.572  -5.510   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       8.096  -4.045   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.608  -1.941   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.132  -0.476   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2   35                                                            
CONECT    3   35                                                            
CONECT    4   36                                                            
CONECT    5   37                                                            
CONECT    6   45                                                            
CONECT    7   46                                                            
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   44                                                       
CONECT   24   25   36                                                       
CONECT   25   24   37                                                       
CONECT   26   27   38                                                       
CONECT   27   26   40                                                       
CONECT   28   29   41                                                       
CONECT   29   28   42                                                       
CONECT   30   32   39                                                       
CONECT   31   33   43                                                       
CONECT   32   30   45                                                       
CONECT   33   31   46                                                       
CONECT   34   38   39                                                       
CONECT   35    2    3   36                                                  
CONECT   36    4   24   35                                                  
CONECT   37    5   25   41                                                  
CONECT   38   26   34   45                                                  
CONECT   39   30   34   48                                                  
CONECT   40   27   42   43                                                  
CONECT   41   28   37   46                                                  
CONECT   42   29   40   46                                                  
CONECT   43   31   40   45                                                  
CONECT   44   23   47   48                                                  
CONECT   45    6   32   38   43                                             
CONECT   46    7   33   41   42                                             
CONECT   47   44                                                            
CONECT   48   39   44                                                       
MASTER        0    0    0    0    0    0    0    0   48    0  102    0
END

COMPND    HMDB0036289
HETATM    1  C1  UNL     1      15.525   1.052   3.006  1.00  0.00           C  
HETATM    2  C2  UNL     1      15.498  -0.380   2.538  1.00  0.00           C  
HETATM    3  C3  UNL     1      14.321  -0.487   1.530  1.00  0.00           C  
HETATM    4  C4  UNL     1      14.653   0.452   0.432  1.00  0.00           C  
HETATM    5  C5  UNL     1      13.780   0.599  -0.727  1.00  0.00           C  
HETATM    6  C6  UNL     1      12.445   1.202  -0.580  1.00  0.00           C  
HETATM    7  C7  UNL     1      11.521   0.552   0.367  1.00  0.00           C  
HETATM    8  C8  UNL     1      10.131   1.070   0.364  1.00  0.00           C  
HETATM    9  C9  UNL     1       9.214   0.842  -0.768  1.00  0.00           C  
HETATM   10  C10 UNL     1       9.534   1.271  -2.122  1.00  0.00           C  
HETATM   11  C11 UNL     1       8.462   1.101  -3.138  1.00  0.00           C  
HETATM   12  C12 UNL     1       7.999  -0.254  -3.438  1.00  0.00           C  
HETATM   13  C13 UNL     1       7.275  -1.089  -2.460  1.00  0.00           C  
HETATM   14  C14 UNL     1       6.010  -0.322  -2.068  1.00  0.00           C  
HETATM   15  C15 UNL     1       5.261  -1.140  -1.060  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.993  -0.421  -0.669  1.00  0.00           C  
HETATM   17  C17 UNL     1       3.091  -0.265  -1.833  1.00  0.00           C  
HETATM   18  C18 UNL     1       1.820   0.452  -1.531  1.00  0.00           C  
HETATM   19  O1  UNL     1       1.797   1.696  -1.793  1.00  0.00           O  
HETATM   20  O2  UNL     1       0.684  -0.097  -1.005  1.00  0.00           O  
HETATM   21  C19 UNL     1      -0.521   0.615  -0.756  1.00  0.00           C  
HETATM   22  C20 UNL     1      -0.882   0.774   0.677  1.00  0.00           C  
HETATM   23  C21 UNL     1      -2.380   0.728   0.897  1.00  0.00           C  
HETATM   24  C22 UNL     1      -2.943  -0.584   0.501  1.00  0.00           C  
HETATM   25  C23 UNL     1      -2.427  -1.639   1.420  1.00  0.00           C  
HETATM   26  C24 UNL     1      -2.578  -0.823  -0.951  1.00  0.00           C  
HETATM   27  C25 UNL     1      -3.203  -1.843  -1.513  1.00  0.00           C  
HETATM   28  C26 UNL     1      -4.181  -2.714  -0.854  1.00  0.00           C  
HETATM   29  C27 UNL     1      -4.845  -2.090   0.346  1.00  0.00           C  
HETATM   30  C28 UNL     1      -4.452  -0.656   0.450  1.00  0.00           C  
HETATM   31  C29 UNL     1      -5.190  -0.041   1.568  1.00  0.00           C  
HETATM   32  C30 UNL     1      -6.625   0.099   1.097  1.00  0.00           C  
HETATM   33  C31 UNL     1      -7.167  -1.090   0.372  1.00  0.00           C  
HETATM   34  C32 UNL     1      -7.322  -0.764  -1.079  1.00  0.00           C  
HETATM   35  C33 UNL     1      -8.415  -1.524   1.059  1.00  0.00           C  
HETATM   36  C34 UNL     1      -9.685  -1.473   0.304  1.00  0.00           C  
HETATM   37  C35 UNL     1     -10.754  -1.995   1.291  1.00  0.00           C  
HETATM   38  C36 UNL     1     -10.191  -0.096  -0.076  1.00  0.00           C  
HETATM   39  C37 UNL     1     -10.449   0.787   1.105  1.00  0.00           C  
HETATM   40  C38 UNL     1     -10.884   2.159   0.791  1.00  0.00           C  
HETATM   41  C39 UNL     1      -9.881   2.915  -0.073  1.00  0.00           C  
HETATM   42  C40 UNL     1     -12.240   2.332   0.263  1.00  0.00           C  
HETATM   43  C41 UNL     1     -12.511   3.835   0.032  1.00  0.00           C  
HETATM   44  C42 UNL     1     -12.571   1.669  -1.027  1.00  0.00           C  
HETATM   45  C43 UNL     1      -8.233  -2.943   1.567  1.00  0.00           C  
HETATM   46  C44 UNL     1      -6.733  -3.028   1.724  1.00  0.00           C  
HETATM   47  C45 UNL     1      -6.312  -2.328   0.447  1.00  0.00           C  
HETATM   48  C46 UNL     1      -1.645   0.111  -1.588  1.00  0.00           C  
HETATM   49  H1  UNL     1      16.257   1.643   2.430  1.00  0.00           H  
HETATM   50  H2  UNL     1      15.757   1.133   4.095  1.00  0.00           H  
HETATM   51  H3  UNL     1      14.513   1.516   2.904  1.00  0.00           H  
HETATM   52  H4  UNL     1      15.236  -1.043   3.366  1.00  0.00           H  
HETATM   53  H5  UNL     1      16.449  -0.674   2.049  1.00  0.00           H  
HETATM   54  H6  UNL     1      13.448  -0.327   2.126  1.00  0.00           H  
HETATM   55  H7  UNL     1      14.357  -1.530   1.097  1.00  0.00           H  
HETATM   56  H8  UNL     1      15.670   0.111   0.026  1.00  0.00           H  
HETATM   57  H9  UNL     1      14.950   1.469   0.873  1.00  0.00           H  
HETATM   58  H10 UNL     1      14.296   1.192  -1.564  1.00  0.00           H  
HETATM   59  H11 UNL     1      13.627  -0.459  -1.179  1.00  0.00           H  
HETATM   60  H12 UNL     1      12.599   2.286  -0.130  1.00  0.00           H  
HETATM   61  H13 UNL     1      12.013   1.477  -1.579  1.00  0.00           H  
HETATM   62  H14 UNL     1      11.889   0.834   1.438  1.00  0.00           H  
HETATM   63  H15 UNL     1      11.600  -0.547   0.363  1.00  0.00           H  
HETATM   64  H16 UNL     1       9.586   0.702   1.304  1.00  0.00           H  
HETATM   65  H17 UNL     1      10.169   2.192   0.582  1.00  0.00           H  
HETATM   66  H18 UNL     1       8.230   1.357  -0.483  1.00  0.00           H  
HETATM   67  H19 UNL     1       8.924  -0.248  -0.751  1.00  0.00           H  
HETATM   68  H20 UNL     1      10.379   0.593  -2.571  1.00  0.00           H  
HETATM   69  H21 UNL     1       9.912   2.334  -2.139  1.00  0.00           H  
HETATM   70  H22 UNL     1       7.561   1.753  -2.831  1.00  0.00           H  
HETATM   71  H23 UNL     1       8.876   1.613  -4.083  1.00  0.00           H  
HETATM   72  H24 UNL     1       8.848  -0.888  -3.891  1.00  0.00           H  
HETATM   73  H25 UNL     1       7.340  -0.150  -4.388  1.00  0.00           H  
HETATM   74  H26 UNL     1       7.747  -1.605  -1.668  1.00  0.00           H  
HETATM   75  H27 UNL     1       6.872  -1.998  -3.115  1.00  0.00           H  
HETATM   76  H28 UNL     1       5.376  -0.223  -2.984  1.00  0.00           H  
HETATM   77  H29 UNL     1       6.319   0.663  -1.677  1.00  0.00           H  
HETATM   78  H30 UNL     1       4.932  -2.129  -1.490  1.00  0.00           H  
HETATM   79  H31 UNL     1       5.891  -1.374  -0.158  1.00  0.00           H  
HETATM   80  H32 UNL     1       4.201   0.531  -0.133  1.00  0.00           H  
HETATM   81  H33 UNL     1       3.513  -1.073   0.110  1.00  0.00           H  
HETATM   82  H34 UNL     1       2.750  -1.310  -2.119  1.00  0.00           H  
HETATM   83  H35 UNL     1       3.542   0.131  -2.761  1.00  0.00           H  
HETATM   84  H36 UNL     1      -0.277   1.668  -1.119  1.00  0.00           H  
HETATM   85  H37 UNL     1      -0.299   0.082   1.279  1.00  0.00           H  
HETATM   86  H38 UNL     1      -0.582   1.802   1.070  1.00  0.00           H  
HETATM   87  H39 UNL     1      -2.634   1.018   1.932  1.00  0.00           H  
HETATM   88  H40 UNL     1      -2.821   1.504   0.211  1.00  0.00           H  
HETATM   89  H41 UNL     1      -3.053  -1.637   2.369  1.00  0.00           H  
HETATM   90  H42 UNL     1      -1.399  -1.453   1.820  1.00  0.00           H  
HETATM   91  H43 UNL     1      -2.372  -2.656   0.991  1.00  0.00           H  
HETATM   92  H44 UNL     1      -2.954  -2.031  -2.553  1.00  0.00           H  
HETATM   93  H45 UNL     1      -4.940  -2.981  -1.645  1.00  0.00           H  
HETATM   94  H46 UNL     1      -3.721  -3.715  -0.616  1.00  0.00           H  
HETATM   95  H47 UNL     1      -4.393  -2.627   1.233  1.00  0.00           H  
HETATM   96  H48 UNL     1      -4.749  -0.124  -0.484  1.00  0.00           H  
HETATM   97  H49 UNL     1      -4.799   1.009   1.701  1.00  0.00           H  
HETATM   98  H50 UNL     1      -5.111  -0.530   2.543  1.00  0.00           H  
HETATM   99  H51 UNL     1      -6.684   1.044   0.520  1.00  0.00           H  
HETATM  100  H52 UNL     1      -7.194   0.303   2.056  1.00  0.00           H  
HETATM  101  H53 UNL     1      -6.463  -1.176  -1.695  1.00  0.00           H  
HETATM  102  H54 UNL     1      -8.201  -1.244  -1.553  1.00  0.00           H  
HETATM  103  H55 UNL     1      -7.309   0.313  -1.315  1.00  0.00           H  
HETATM  104  H56 UNL     1      -8.589  -0.915   2.003  1.00  0.00           H  
HETATM  105  H57 UNL     1      -9.744  -2.182  -0.546  1.00  0.00           H  
HETATM  106  H58 UNL     1     -10.621  -1.589   2.295  1.00  0.00           H  
HETATM  107  H59 UNL     1     -11.763  -1.898   0.873  1.00  0.00           H  
HETATM  108  H60 UNL     1     -10.561  -3.104   1.387  1.00  0.00           H  
HETATM  109  H61 UNL     1      -9.592   0.461  -0.781  1.00  0.00           H  
HETATM  110  H62 UNL     1     -11.162  -0.315  -0.633  1.00  0.00           H  
HETATM  111  H63 UNL     1     -11.176   0.300   1.820  1.00  0.00           H  
HETATM  112  H64 UNL     1      -9.446   0.883   1.630  1.00  0.00           H  
HETATM  113  H65 UNL     1     -10.868   2.800   1.767  1.00  0.00           H  
HETATM  114  H66 UNL     1      -9.802   2.469  -1.080  1.00  0.00           H  
HETATM  115  H67 UNL     1      -8.892   3.002   0.448  1.00  0.00           H  
HETATM  116  H68 UNL     1     -10.258   3.951  -0.200  1.00  0.00           H  
HETATM  117  H69 UNL     1     -12.974   2.028   1.052  1.00  0.00           H  
HETATM  118  H70 UNL     1     -13.604   3.984   0.012  1.00  0.00           H  
HETATM  119  H71 UNL     1     -12.130   4.136  -0.977  1.00  0.00           H  
HETATM  120  H72 UNL     1     -12.004   4.391   0.838  1.00  0.00           H  
HETATM  121  H73 UNL     1     -11.749   1.592  -1.738  1.00  0.00           H  
HETATM  122  H74 UNL     1     -13.163   0.739  -0.864  1.00  0.00           H  
HETATM  123  H75 UNL     1     -13.330   2.333  -1.580  1.00  0.00           H  
HETATM  124  H76 UNL     1      -8.572  -3.704   0.836  1.00  0.00           H  
HETATM  125  H77 UNL     1      -8.671  -3.081   2.566  1.00  0.00           H  
HETATM  126  H78 UNL     1      -6.419  -4.106   1.664  1.00  0.00           H  
HETATM  127  H79 UNL     1      -6.378  -2.548   2.641  1.00  0.00           H  
HETATM  128  H80 UNL     1      -6.610  -2.998  -0.382  1.00  0.00           H  
HETATM  129  H81 UNL     1      -1.187  -0.371  -2.492  1.00  0.00           H  
HETATM  130  H82 UNL     1      -2.201   0.998  -2.000  1.00  0.00           H  
CONECT    1    2   49   50   51
CONECT    2    3   52   53
CONECT    3    4   54   55
CONECT    4    5   56   57
CONECT    5    6   58   59
CONECT    6    7   60   61
CONECT    7    8   62   63
CONECT    8    9   64   65
CONECT    9   10   66   67
CONECT   10   11   68   69
CONECT   11   12   70   71
CONECT   12   13   72   73
CONECT   13   14   74   75
CONECT   14   15   76   77
CONECT   15   16   78   79
CONECT   16   17   80   81
CONECT   17   18   82   83
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   48   84
CONECT   22   23   85   86
CONECT   23   24   87   88
CONECT   24   25   26   30
CONECT   25   89   90   91
CONECT   26   27   27   48
CONECT   27   28   92
CONECT   28   29   93   94
CONECT   29   30   47   95
CONECT   30   31   96
CONECT   31   32   97   98
CONECT   32   33   99  100
CONECT   33   34   35   47
CONECT   34  101  102  103
CONECT   35   36   45  104
CONECT   36   37   38  105
CONECT   37  106  107  108
CONECT   38   39  109  110
CONECT   39   40  111  112
CONECT   40   41   42  113
CONECT   41  114  115  116
CONECT   42   43   44  117
CONECT   43  118  119  120
CONECT   44  121  122  123
CONECT   45   46  124  125
CONECT   46   47  126  127
CONECT   47  128
CONECT   48  129  130
END

HMDB0036289
     RDKit          3D
Campesteryl stearate
130133  0  0  0  0  0  0  0  0999 V2000
   15.5253    1.0516    3.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4977   -0.3801    2.5384 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3213   -0.4869    1.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6531    0.4517    0.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7802    0.5990   -0.7273 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4446    1.2025   -0.5805 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5210    0.5520    0.3666 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1307    1.0698    0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2140    0.8425   -0.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5344    1.2710   -2.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4617    1.1010   -3.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9990   -0.2544   -3.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2753   -1.0890   -2.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0095   -0.3222   -2.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2614   -1.1396   -1.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9928   -0.4210   -0.6694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0909   -0.2652   -1.8329 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8201    0.4522   -1.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7972    1.6956   -1.7933 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6843   -0.0970   -1.0048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5206    0.6147   -0.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8822    0.7738    0.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3797    0.7277    0.8966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9428   -0.5841    0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4271   -1.6389    1.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5784   -0.8225   -0.9514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2032   -1.8426   -1.5134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1813   -2.7141   -0.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8454   -2.0904    0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4516   -0.6561    0.4496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1897   -0.0409    1.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6252    0.0986    1.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1675   -1.0902    0.3721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3223   -0.7643   -1.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4155   -1.5241    1.0587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6850   -1.4726    0.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7543   -1.9954    1.2910 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1912   -0.0963   -0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4487    0.7875    1.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8841    2.1595    0.7914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8812    2.9149   -0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2404    2.3324    0.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5110    3.8351    0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5708    1.6688   -1.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2326   -2.9428    1.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7326   -3.0283    1.7238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3123   -2.3282    0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6445    0.1113   -1.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2568    1.6431    2.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7573    1.1325    4.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5131    1.5158    2.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2358   -1.0434    3.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4489   -0.6738    2.0490 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4484   -0.3268    2.1261 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3570   -1.5299    1.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6704    0.1108    0.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9496    1.4692    0.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2956    1.1918   -1.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6266   -0.4590   -1.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5991    2.2862   -0.1296 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0134    1.4770   -1.5793 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8893    0.8341    1.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5999   -0.5470    0.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5865    0.7022    1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1689    2.1920    0.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2296    1.3569   -0.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9240   -0.2484   -0.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3791    0.5931   -2.5712 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9120    2.3340   -2.1390 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5610    1.7531   -2.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8760    1.6127   -4.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8484   -0.8882   -3.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3400   -0.1505   -4.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7469   -1.6047   -1.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8716   -1.9976   -3.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3755   -0.2231   -2.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3186    0.6631   -1.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9322   -2.1292   -1.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8912   -1.3744   -0.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2007    0.5308   -0.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5126   -1.0729    0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7504   -1.3099   -2.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5425    0.1309   -2.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2769    1.6677   -1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2991    0.0819    1.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5823    1.8017    1.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6345    1.0176    1.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8211    1.5043    0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0533   -1.6372    2.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3993   -1.4530    1.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3719   -2.6561    0.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9540   -2.0309   -2.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9404   -2.9807   -1.6449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7208   -3.7150   -0.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3931   -2.6267    1.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7494   -0.1237   -0.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7991    1.0085    1.7006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1106   -0.5295    2.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6842    1.0439    0.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1939    0.3033    2.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4627   -1.1757   -1.6949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2011   -1.2440   -1.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3088    0.3133   -1.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5887   -0.9150    2.0030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7436   -2.1820   -0.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6207   -1.5892    2.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7629   -1.8976    0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5613   -3.1037    1.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5919    0.4609   -0.7814 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1623   -0.3152   -0.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1760    0.3003    1.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4460    0.8826    1.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8684    2.7996    1.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8021    2.4688   -1.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8917    3.0018    0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2579    3.9508   -0.2002 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9737    2.0285    1.0525 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6044    3.9836    0.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1298    4.1357   -0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0042    4.3906    0.8384 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7492    1.5917   -1.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1628    0.7386   -0.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3305    2.3326   -1.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5719   -3.7035    0.8358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6705   -3.0813    2.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4193   -4.1065    1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3779   -2.5478    2.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6100   -2.9978   -0.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1866   -0.3707   -2.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2013    0.9983   -1.9999 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  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 40 42  1  0
 42 43  1  0
 42 44  1  0
 35 45  1  0
 45 46  1  0
 46 47  1  0
 26 48  1  0
 48 21  1  0
 30 24  1  0
 47 33  1  0
 47 29  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  0
  2 53  1  0
  3 54  1  0
  3 55  1  0
  4 56  1  0
  4 57  1  0
  5 58  1  0
  5 59  1  0
  6 60  1  0
  6 61  1  0
  7 62  1  0
  7 63  1  0
  8 64  1  0
  8 65  1  0
  9 66  1  0
  9 67  1  0
 10 68  1  0
 10 69  1  0
 11 70  1  0
 11 71  1  0
 12 72  1  0
 12 73  1  0
 13 74  1  0
 13 75  1  0
 14 76  1  0
 14 77  1  0
 15 78  1  0
 15 79  1  0
 16 80  1  0
 16 81  1  0
 17 82  1  0
 17 83  1  0
 21 84  1  0
 22 85  1  0
 22 86  1  0
 23 87  1  0
 23 88  1  0
 25 89  1  0
 25 90  1  0
 25 91  1  0
 27 92  1  0
 28 93  1  0
 28 94  1  0
 29 95  1  0
 30 96  1  0
 31 97  1  0
 31 98  1  0
 32 99  1  0
 32100  1  0
 34101  1  0
 34102  1  0
 34103  1  0
 35104  1  0
 36105  1  0
 37106  1  0
 37107  1  0
 37108  1  0
 38109  1  0
 38110  1  0
 39111  1  0
 39112  1  0
 40113  1  0
 41114  1  0
 41115  1  0
 41116  1  0
 42117  1  0
 43118  1  0
 43119  1  0
 43120  1  0
 44121  1  0
 44122  1  0
 44123  1  0
 45124  1  0
 45125  1  0
 46126  1  0
 46127  1  0
 47128  1  0
 48129  1  0
 48130  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Campesteryl stearic acid	Generator
14-(5,6-Dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl octadecanoic acid	Generator

Chemical Formula

C₄₆H₈₂O₂

Average Molecular Weight

667.1421

Monoisotopic Molecular Weight

666.631481868

IUPAC Name

14-(5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl octadecanoate

Traditional Name

14-(5,6-dimethylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl octadecanoate

CAS Registry Number

55064-20-5

SMILES

CCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCC(C)C(C)C

InChI Identifier

InChI=1S/C46H82O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-44(47)48-39-30-32-45(6)38(34-39)26-27-40-42-29-28-41(46(42,7)33-31-43(40)45)37(5)25-24-36(4)35(2)3/h26,35-37,39-43H,8-25,27-34H2,1-7H3

InChI Key

MUHWUERCGJWBKA-UHFFFAOYSA-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

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0036289)
Cell membrane (HMDB: HMDB0036289)

Biofluid or Excreta

Urine (HMDB: HMDB0036289)

Tissue substructure

Hepatic tissue (HMDB: HMDB0036289)

Cellular substructure

Extracellular (HMDB: HMDB0036289)
Membrane (HMDB: HMDB0036289)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036289)

Source

Endogenous

Endogenous (HMDB: HMDB0036289)

Plant

Poaceae (HMDB: HMDB0036289)

Animal

Animal (HMDB: HMDB0036289)

Exogenous

Food

Food (HMDB: HMDB0036289)

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: HMDB0036289)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0036289)

Cellular process

Cell signaling (HMDB: HMDB0036289)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0036289)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0036289)

Nutrient

Nutrient (HMDB: HMDB0036289)

Molecular messenger

Signaling molecule (HMDB: HMDB0036289)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036289)

Emulsifier (HMDB: HMDB0036289)

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	6.2e-06 g/L	ALOGPS
logP	10.64	ALOGPS
logP	15.21	ChemAxon
logS	-8	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	23	ChemAxon
Refractivity	207.96 m³·mol⁻¹	ChemAxon
Polarizability	89.63 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]+	261.8	31661259
DarkChem	[M-H]-	259.781	31661259
DeepCCS	[M+H]+	268.893	30932474
DeepCCS	[M-H]-	266.497	30932474
DeepCCS	[M-2H]-	299.381	30932474
DeepCCS	[M+Na]+	274.805	30932474
AllCCS	[M+H]+	265.0	32859911
AllCCS	[M+H-H2O]+	264.8	32859911
AllCCS	[M+NH4]+	265.2	32859911
AllCCS	[M+Na]+	265.3	32859911
AllCCS	[M-H]-	215.4	32859911
AllCCS	[M+Na-2H]-	222.0	32859911
AllCCS	[M+HCOO]-	229.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Campesteryl stearate	CCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCC(C)C(C)C	4445.0	Standard polar	33892256
Campesteryl stearate	CCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCC(C)C(C)C	4892.1	Standard non polar	33892256
Campesteryl stearate	CCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCC(C)C(C)C	4720.1	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 - Campesteryl stearate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uki-6248059000-871ceb705206868b5b8a	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 - Campesteryl stearate 10V, Positive-QTOF	splash10-014i-1153229000-c0ddde9d7c110e4de91b	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Campesteryl stearate 20V, Positive-QTOF	splash10-0fui-8297231000-8d55de68dd7cd586e5a5	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Campesteryl stearate 40V, Positive-QTOF	splash10-00ri-9375030000-ecdb9366ea05fa6541d6	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Campesteryl stearate 10V, Negative-QTOF	splash10-014i-0024009000-28659d7aea825b8f991b	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Campesteryl stearate 20V, Negative-QTOF	splash10-00kb-0049103000-b72424f6202cc1a8d1fe	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Campesteryl stearate 40V, Negative-QTOF	splash10-001m-3029000000-3a25a87a382a1c9d36c4	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Campesteryl stearate 10V, Negative-QTOF	splash10-014i-0020009000-7bf689814b98e7709b70	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Campesteryl stearate 20V, Negative-QTOF	splash10-014i-0013009000-0b2cbb11d65387b7886c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Campesteryl stearate 40V, Negative-QTOF	splash10-016s-4334559000-e9d87216f0b45f25256e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Campesteryl stearate 10V, Positive-QTOF	splash10-067r-8059138000-98263a214ee21108c0d5	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Campesteryl stearate 20V, Positive-QTOF	splash10-06r6-9110000000-a6cde65d5078835f780f	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Campesteryl stearate 40V, Positive-QTOF	splash10-0006-9100000000-e133944c31b3679126d4	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB015155

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

13828683

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 Campesteryl stearate (HMDB0036289)

MOL for HMDB0036289 (Campesteryl stearate)

3D MOL for HMDB0036289 (Campesteryl stearate)

3D SDF for HMDB0036289 (Campesteryl stearate)

3D-SDF for HMDB0036289 (Campesteryl stearate)

PDB for HMDB0036289 (Campesteryl stearate)

3D PDB for HMDB0036289 (Campesteryl stearate)

SMILES for HMDB0036289 (Campesteryl stearate)

INCHI for HMDB0036289 (Campesteryl stearate)

Structure for HMDB0036289 (Campesteryl stearate)

3D Structure for HMDB0036289 (Campesteryl stearate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra