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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-12 00:41:21 UTC

Update Date

2022-03-07 02:56:09 UTC

HMDB ID

HMDB0039288

Secondary Accession Numbers

HMDB39288

Metabolite Identification

Common Name

beta-Sitosterol behenate

Description

beta-Sitosterol behenate, also known as b-sitosterol behenic acid, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on beta-Sitosterol behenate.

Structure

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


  Mrv0541 05061310592D          

 53 56  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
    4.6345   -0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6964   -1.7257    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
    4.5923   -2.9519    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
    3.2755   -1.2111    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
    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
    4.8894   -1.5541    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
    4.3374   -2.1672    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  2  1  0  0  0  0
 10  8  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
 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
 28 27  1  0  0  0  0
 30 29  1  0  0  0  0
 32 31  1  0  0  0  0
 34 33  1  0  0  0  0
 37 35  1  0  0  0  0
 38 36  1  0  0  0  0
 40  3  1  0  0  0  0
 40  4  1  0  0  0  0
 41  5  1  0  0  0  0
 41 29  1  0  0  0  0
 42  9  1  0  0  0  0
 42 30  1  0  0  0  0
 42 40  1  0  0  0  0
 43 31  2  0  0  0  0
 43 39  1  0  0  0  0
 44 35  1  0  0  0  0
 44 39  1  0  0  0  0
 45 32  1  0  0  0  0
 46 33  1  0  0  0  0
 46 41  1  0  0  0  0
 47 34  1  0  0  0  0
 47 45  1  0  0  0  0
 48 36  1  0  0  0  0
 48 45  1  0  0  0  0
 49 28  1  0  0  0  0
 50  6  1  0  0  0  0
 50 37  1  0  0  0  0
 50 43  1  0  0  0  0
 50 48  1  0  0  0  0
 51  7  1  0  0  0  0
 51 38  1  0  0  0  0
 51 46  1  0  0  0  0
 51 47  1  0  0  0  0
 52 49  2  0  0  0  0
 53 44  1  0  0  0  0
 53 49  1  0  0  0  0
M  END

HMDB0039288
     RDKit          3D
beta-Sitosterol behenate
145148  0  0  0  0  0  0  0  0999 V2000
   17.8786   -0.8972   -0.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5642   -0.0964   -0.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8026    1.3328   -0.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7374    2.3231   -0.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0397    2.6320    0.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2541    1.5671    1.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1865    0.9939    0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2095    1.9941   -0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2331    1.5911   -1.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3633    0.4332   -0.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9573   -0.9207   -0.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0491   -2.0635   -0.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3406   -2.2301    0.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3477   -1.2607    1.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1823   -1.0113    0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4646   -2.3087   -0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3054   -2.1171   -0.9913 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3343   -1.1078   -0.4772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1931   -0.9598   -1.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4898   -2.2841   -1.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3439   -2.1393   -2.5437 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3320   -1.1396   -2.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2616    0.0060   -2.6990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6270   -1.3809   -1.1686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6132   -0.4334   -0.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3819    0.1705    0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6536    0.9929    0.8679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6464   -0.0272    1.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0681   -0.6786    2.5981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8110   -1.0064    0.2503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7375   -1.9283    0.4353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5376   -1.9452    1.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9140   -0.5670    2.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9985    0.5239    1.7076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4625    1.4425    0.6494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9570    1.7343    0.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6795    0.4424    0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2575   -0.3669   -0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1576    0.4332    0.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9228    1.6554    0.4029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7613    2.8127    1.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4461    1.3739    0.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7893    0.4304   -0.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3377    0.1688   -0.7889 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7458   -0.4072    0.5080 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1704   -0.8072    0.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9901    1.4973   -1.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4119    2.0428   -2.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4514    1.2785   -1.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5822   -0.2944    1.9433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3555   -1.2158    2.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3124   -0.1851    1.9419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0020   -0.9510   -0.9980 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7606   -1.8810   -0.1918 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.7308   -0.3552   -0.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.9222   -1.0539   -1.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2726   -0.2924    0.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8278   -0.5863   -1.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2174    1.3795   -1.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7185    1.6891   -0.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9277    2.1128   -1.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1709    3.2966   -1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3269    3.4942    0.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7460    3.1291    1.3793 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6257    2.0956    2.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7541    0.7277    1.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6061    0.2794    1.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7221    0.4247   -0.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6814    2.4515    0.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7769    2.8964   -0.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7340    1.3987   -2.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5472    2.4636   -1.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5295    0.4719   -1.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7856    0.5751    0.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8699   -1.0715   -0.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3294   -1.1390   -2.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3096   -2.0624   -1.5185 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5939   -3.0541   -0.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8427   -3.2471    0.5946 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1418   -2.2814    1.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6514   -0.3644    1.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7968   -1.8368    1.9646 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4720   -0.5342   -0.7863 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5280   -0.2860    0.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1156   -2.7013    0.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1711   -3.0858   -0.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6235   -1.8140   -1.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8577   -3.1313   -1.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8606   -1.4869    0.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7930   -0.1181   -0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6812   -0.6979   -2.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4911   -0.1451   -1.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1919   -3.0271   -2.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1089   -2.6724   -0.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8862   -3.1690   -2.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7809   -1.9404   -3.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4688    0.4422   -1.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3130   -0.6594    1.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5217    0.8447    0.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4256    1.7468    1.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9484    1.4430   -0.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2120   -0.0855    3.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7265   -1.7104    2.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7914   -0.7404    3.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9248   -2.6820   -0.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4712   -2.5082    1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9717   -2.5470    2.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7932   -0.6437    3.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7873    1.1759    2.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0214    2.4747    0.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0716    1.2515   -0.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 05061310592D          

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M  END
> <DATABASE_ID>
HMDB0039288

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C51H92O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-49(52)53-44-35-37-50(6)43(39-44)31-32-45-47-34-33-46(51(47,7)38-36-48(45)50)41(5)29-30-42(9-2)40(3)4/h31,40-42,44-48H,8-30,32-39H2,1-7H3

> <INCHI_KEY>
KESLVCKDQOQELG-UHFFFAOYSA-N

> <FORMULA>
C51H92O2

> <MOLECULAR_WEIGHT>
737.275

> <EXACT_MASS>
736.709732188

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
100.03270321270135

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl docosanoate

> <ALOGPS_LOGP>
11.14

> <JCHEM_LOGP>
17.432942684333334

> <ALOGPS_LOGS>
-7.99

> <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>
230.96350000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.46e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl docosanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0039288
     RDKit          3D
beta-Sitosterol behenate
145148  0  0  0  0  0  0  0  0999 V2000
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M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0     -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       8.651  -1.436   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.633  -3.221   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       8.572  -5.510   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -32.008   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -30.675   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -29.341   4.620   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -28.007   3.850   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -26.674   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -25.340   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -24.006   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -22.673   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -21.339   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -20.005   3.850   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -18.672   4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -17.338   3.850   0.000  0.00  0.00           C+0
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HETATM   23  C   UNK     0     -14.671   3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -13.337   4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -12.003   3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -10.669   4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -9.336   3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -8.002   4.620   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       6.590  -3.725   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.037   0.770   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.132   2.016   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
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HETATM   43  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
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HETATM   45  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       4.132  -0.476   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    9                                                            
CONECT    3   40                                                            
CONECT    4   40                                                            
CONECT    5   41                                                            
CONECT    6   50                                                            
CONECT    7   51                                                            
CONECT    8    1   10                                                       
CONECT    9    2   42                                                       
CONECT   10    8   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   28                                                       
CONECT   28   27   49                                                       
CONECT   29   30   41                                                       
CONECT   30   29   42                                                       
CONECT   31   32   43                                                       
CONECT   32   31   45                                                       
CONECT   33   34   46                                                       
CONECT   34   33   47                                                       
CONECT   35   37   44                                                       
CONECT   36   38   48                                                       
CONECT   37   35   50                                                       
CONECT   38   36   51                                                       
CONECT   39   43   44                                                       
CONECT   40    3    4   42                                                  
CONECT   41    5   29   46                                                  
CONECT   42    9   30   40                                                  
CONECT   43   31   39   50                                                  
CONECT   44   35   39   53                                                  
CONECT   45   32   47   48                                                  
CONECT   46   33   41   51                                                  
CONECT   47   34   45   51                                                  
CONECT   48   36   45   50                                                  
CONECT   49   28   52   53                                                  
CONECT   50    6   37   43   48                                             
CONECT   51    7   38   46   47                                             
CONECT   52   49                                                            
CONECT   53   44   49                                                       
MASTER        0    0    0    0    0    0    0    0   53    0  112    0
END

COMPND    HMDB0039288
HETATM    1  C1  UNL     1      17.879  -0.897  -0.703  1.00  0.00           C  
HETATM    2  C2  UNL     1      16.564  -0.096  -0.441  1.00  0.00           C  
HETATM    3  C3  UNL     1      16.803   1.333  -0.733  1.00  0.00           C  
HETATM    4  C4  UNL     1      15.737   2.323  -0.628  1.00  0.00           C  
HETATM    5  C5  UNL     1      15.040   2.632   0.622  1.00  0.00           C  
HETATM    6  C6  UNL     1      14.254   1.567   1.276  1.00  0.00           C  
HETATM    7  C7  UNL     1      13.186   0.994   0.306  1.00  0.00           C  
HETATM    8  C8  UNL     1      12.209   1.994  -0.142  1.00  0.00           C  
HETATM    9  C9  UNL     1      11.233   1.591  -1.149  1.00  0.00           C  
HETATM   10  C10 UNL     1      10.363   0.433  -0.903  1.00  0.00           C  
HETATM   11  C11 UNL     1      10.957  -0.921  -0.899  1.00  0.00           C  
HETATM   12  C12 UNL     1      10.049  -2.064  -0.643  1.00  0.00           C  
HETATM   13  C13 UNL     1       9.341  -2.230   0.618  1.00  0.00           C  
HETATM   14  C14 UNL     1       8.348  -1.261   1.097  1.00  0.00           C  
HETATM   15  C15 UNL     1       7.182  -1.011   0.149  1.00  0.00           C  
HETATM   16  C16 UNL     1       6.465  -2.309  -0.044  1.00  0.00           C  
HETATM   17  C17 UNL     1       5.305  -2.117  -0.991  1.00  0.00           C  
HETATM   18  C18 UNL     1       4.334  -1.108  -0.477  1.00  0.00           C  
HETATM   19  C19 UNL     1       3.193  -0.960  -1.457  1.00  0.00           C  
HETATM   20  C20 UNL     1       2.490  -2.284  -1.586  1.00  0.00           C  
HETATM   21  C21 UNL     1       1.344  -2.139  -2.544  1.00  0.00           C  
HETATM   22  C22 UNL     1       0.332  -1.140  -2.159  1.00  0.00           C  
HETATM   23  O1  UNL     1       0.262   0.006  -2.699  1.00  0.00           O  
HETATM   24  O2  UNL     1      -0.627  -1.381  -1.169  1.00  0.00           O  
HETATM   25  C23 UNL     1      -1.613  -0.433  -0.805  1.00  0.00           C  
HETATM   26  C24 UNL     1      -1.382   0.170   0.569  1.00  0.00           C  
HETATM   27  C25 UNL     1      -2.654   0.993   0.868  1.00  0.00           C  
HETATM   28  C26 UNL     1      -3.646  -0.027   1.358  1.00  0.00           C  
HETATM   29  C27 UNL     1      -3.068  -0.679   2.598  1.00  0.00           C  
HETATM   30  C28 UNL     1      -3.811  -1.006   0.250  1.00  0.00           C  
HETATM   31  C29 UNL     1      -4.738  -1.928   0.435  1.00  0.00           C  
HETATM   32  C30 UNL     1      -5.538  -1.945   1.675  1.00  0.00           C  
HETATM   33  C31 UNL     1      -5.914  -0.567   2.154  1.00  0.00           C  
HETATM   34  C32 UNL     1      -4.999   0.524   1.708  1.00  0.00           C  
HETATM   35  C33 UNL     1      -5.463   1.443   0.649  1.00  0.00           C  
HETATM   36  C34 UNL     1      -6.957   1.734   0.616  1.00  0.00           C  
HETATM   37  C35 UNL     1      -7.680   0.442   0.627  1.00  0.00           C  
HETATM   38  C36 UNL     1      -7.258  -0.367  -0.584  1.00  0.00           C  
HETATM   39  C37 UNL     1      -9.158   0.433   0.644  1.00  0.00           C  
HETATM   40  C38 UNL     1      -9.923   1.655   0.403  1.00  0.00           C  
HETATM   41  C39 UNL     1      -9.761   2.813   1.314  1.00  0.00           C  
HETATM   42  C40 UNL     1     -11.446   1.374   0.348  1.00  0.00           C  
HETATM   43  C41 UNL     1     -11.789   0.430  -0.737  1.00  0.00           C  
HETATM   44  C42 UNL     1     -13.338   0.169  -0.789  1.00  0.00           C  
HETATM   45  C43 UNL     1     -13.746  -0.407   0.508  1.00  0.00           C  
HETATM   46  C44 UNL     1     -15.170  -0.807   0.709  1.00  0.00           C  
HETATM   47  C45 UNL     1     -13.990   1.497  -1.087  1.00  0.00           C  
HETATM   48  C46 UNL     1     -13.412   2.043  -2.417  1.00  0.00           C  
HETATM   49  C47 UNL     1     -15.451   1.279  -1.404  1.00  0.00           C  
HETATM   50  C48 UNL     1      -9.582  -0.294   1.943  1.00  0.00           C  
HETATM   51  C49 UNL     1      -8.356  -1.216   2.143  1.00  0.00           C  
HETATM   52  C50 UNL     1      -7.312  -0.185   1.942  1.00  0.00           C  
HETATM   53  C51 UNL     1      -3.002  -0.951  -0.998  1.00  0.00           C  
HETATM   54  H1  UNL     1      17.761  -1.881  -0.192  1.00  0.00           H  
HETATM   55  H2  UNL     1      18.731  -0.355  -0.279  1.00  0.00           H  
HETATM   56  H3  UNL     1      17.922  -1.054  -1.791  1.00  0.00           H  
HETATM   57  H4  UNL     1      16.273  -0.292   0.607  1.00  0.00           H  
HETATM   58  H5  UNL     1      15.828  -0.586  -1.094  1.00  0.00           H  
HETATM   59  H6  UNL     1      17.217   1.380  -1.798  1.00  0.00           H  
HETATM   60  H7  UNL     1      17.718   1.689  -0.135  1.00  0.00           H  
HETATM   61  H8  UNL     1      14.928   2.113  -1.435  1.00  0.00           H  
HETATM   62  H9  UNL     1      16.171   3.297  -1.082  1.00  0.00           H  
HETATM   63  H10 UNL     1      14.327   3.494   0.417  1.00  0.00           H  
HETATM   64  H11 UNL     1      15.746   3.129   1.379  1.00  0.00           H  
HETATM   65  H12 UNL     1      13.626   2.096   2.107  1.00  0.00           H  
HETATM   66  H13 UNL     1      14.754   0.728   1.732  1.00  0.00           H  
HETATM   67  H14 UNL     1      12.606   0.279   1.012  1.00  0.00           H  
HETATM   68  H15 UNL     1      13.722   0.425  -0.453  1.00  0.00           H  
HETATM   69  H16 UNL     1      11.681   2.451   0.765  1.00  0.00           H  
HETATM   70  H17 UNL     1      12.777   2.896  -0.578  1.00  0.00           H  
HETATM   71  H18 UNL     1      11.734   1.399  -2.159  1.00  0.00           H  
HETATM   72  H19 UNL     1      10.547   2.464  -1.409  1.00  0.00           H  
HETATM   73  H20 UNL     1       9.530   0.472  -1.693  1.00  0.00           H  
HETATM   74  H21 UNL     1       9.786   0.575   0.063  1.00  0.00           H  
HETATM   75  H22 UNL     1      11.870  -1.072  -0.329  1.00  0.00           H  
HETATM   76  H23 UNL     1      11.329  -1.139  -2.002  1.00  0.00           H  
HETATM   77  H24 UNL     1       9.310  -2.062  -1.518  1.00  0.00           H  
HETATM   78  H25 UNL     1      10.594  -3.054  -0.842  1.00  0.00           H  
HETATM   79  H26 UNL     1       8.843  -3.247   0.595  1.00  0.00           H  
HETATM   80  H27 UNL     1      10.142  -2.281   1.440  1.00  0.00           H  
HETATM   81  H28 UNL     1       8.651  -0.364   1.610  1.00  0.00           H  
HETATM   82  H29 UNL     1       7.797  -1.837   1.965  1.00  0.00           H  
HETATM   83  H30 UNL     1       7.472  -0.534  -0.786  1.00  0.00           H  
HETATM   84  H31 UNL     1       6.528  -0.286   0.707  1.00  0.00           H  
HETATM   85  H32 UNL     1       6.116  -2.701   0.931  1.00  0.00           H  
HETATM   86  H33 UNL     1       7.171  -3.086  -0.441  1.00  0.00           H  
HETATM   87  H34 UNL     1       5.624  -1.814  -1.996  1.00  0.00           H  
HETATM   88  H35 UNL     1       4.858  -3.131  -1.110  1.00  0.00           H  
HETATM   89  H36 UNL     1       3.861  -1.487   0.476  1.00  0.00           H  
HETATM   90  H37 UNL     1       4.793  -0.118  -0.279  1.00  0.00           H  
HETATM   91  H38 UNL     1       3.681  -0.698  -2.441  1.00  0.00           H  
HETATM   92  H39 UNL     1       2.491  -0.145  -1.162  1.00  0.00           H  
HETATM   93  H40 UNL     1       3.192  -3.027  -2.072  1.00  0.00           H  
HETATM   94  H41 UNL     1       2.109  -2.672  -0.643  1.00  0.00           H  
HETATM   95  H42 UNL     1       0.886  -3.169  -2.648  1.00  0.00           H  
HETATM   96  H43 UNL     1       1.781  -1.940  -3.544  1.00  0.00           H  
HETATM   97  H44 UNL     1      -1.469   0.442  -1.504  1.00  0.00           H  
HETATM   98  H45 UNL     1      -1.313  -0.659   1.289  1.00  0.00           H  
HETATM   99  H46 UNL     1      -0.522   0.845   0.542  1.00  0.00           H  
HETATM  100  H47 UNL     1      -2.426   1.747   1.644  1.00  0.00           H  
HETATM  101  H48 UNL     1      -2.948   1.443  -0.089  1.00  0.00           H  
HETATM  102  H49 UNL     1      -2.212  -0.085   3.005  1.00  0.00           H  
HETATM  103  H50 UNL     1      -2.726  -1.710   2.384  1.00  0.00           H  
HETATM  104  H51 UNL     1      -3.791  -0.740   3.434  1.00  0.00           H  
HETATM  105  H52 UNL     1      -4.925  -2.682  -0.311  1.00  0.00           H  
HETATM  106  H53 UNL     1      -6.471  -2.508   1.484  1.00  0.00           H  
HETATM  107  H54 UNL     1      -4.972  -2.547   2.414  1.00  0.00           H  
HETATM  108  H55 UNL     1      -5.793  -0.644   3.280  1.00  0.00           H  
HETATM  109  H56 UNL     1      -4.787   1.176   2.620  1.00  0.00           H  
HETATM  110  H57 UNL     1      -5.021   2.475   0.868  1.00  0.00           H  
HETATM  111  H58 UNL     1      -5.072   1.251  -0.372  1.00  0.00           H  
HETATM  112  H59 UNL     1      -7.161   2.347   1.524  1.00  0.00           H  
HETATM  113  H60 UNL     1      -7.145   2.332  -0.282  1.00  0.00           H  
HETATM  114  H61 UNL     1      -7.434  -1.451  -0.423  1.00  0.00           H  
HETATM  115  H62 UNL     1      -6.329  -0.085  -1.050  1.00  0.00           H  
HETATM  116  H63 UNL     1      -8.044  -0.114  -1.374  1.00  0.00           H  
HETATM  117  H64 UNL     1      -9.543  -0.310  -0.141  1.00  0.00           H  
HETATM  118  H65 UNL     1      -9.706   2.017  -0.640  1.00  0.00           H  
HETATM  119  H66 UNL     1     -10.729   3.409   1.418  1.00  0.00           H  
HETATM  120  H67 UNL     1      -9.077   3.548   0.849  1.00  0.00           H  
HETATM  121  H68 UNL     1      -9.354   2.589   2.321  1.00  0.00           H  
HETATM  122  H69 UNL     1     -11.620   0.873   1.347  1.00  0.00           H  
HETATM  123  H70 UNL     1     -11.921   2.362   0.276  1.00  0.00           H  
HETATM  124  H71 UNL     1     -11.537   0.754  -1.755  1.00  0.00           H  
HETATM  125  H72 UNL     1     -11.424  -0.609  -0.489  1.00  0.00           H  
HETATM  126  H73 UNL     1     -13.562  -0.519  -1.610  1.00  0.00           H  
HETATM  127  H74 UNL     1     -13.516   0.349   1.339  1.00  0.00           H  
HETATM  128  H75 UNL     1     -13.128  -1.286   0.818  1.00  0.00           H  
HETATM  129  H76 UNL     1     -15.880  -0.002   0.834  1.00  0.00           H  
HETATM  130  H77 UNL     1     -15.497  -1.562  -0.065  1.00  0.00           H  
HETATM  131  H78 UNL     1     -15.247  -1.450   1.669  1.00  0.00           H  
HETATM  132  H79 UNL     1     -13.861   2.261  -0.326  1.00  0.00           H  
HETATM  133  H80 UNL     1     -12.474   2.575  -2.264  1.00  0.00           H  
HETATM  134  H81 UNL     1     -14.155   2.778  -2.788  1.00  0.00           H  
HETATM  135  H82 UNL     1     -13.370   1.232  -3.173  1.00  0.00           H  
HETATM  136  H83 UNL     1     -16.138   1.709  -0.652  1.00  0.00           H  
HETATM  137  H84 UNL     1     -15.725   1.703  -2.425  1.00  0.00           H  
HETATM  138  H85 UNL     1     -15.661   0.207  -1.511  1.00  0.00           H  
HETATM  139  H86 UNL     1      -9.572   0.385   2.804  1.00  0.00           H  
HETATM  140  H87 UNL     1     -10.504  -0.857   1.822  1.00  0.00           H  
HETATM  141  H88 UNL     1      -8.438  -1.958   1.330  1.00  0.00           H  
HETATM  142  H89 UNL     1      -8.382  -1.643   3.147  1.00  0.00           H  
HETATM  143  H90 UNL     1      -7.543   0.629   2.701  1.00  0.00           H  
HETATM  144  H91 UNL     1      -2.899  -2.036  -1.306  1.00  0.00           H  
HETATM  145  H92 UNL     1      -3.546  -0.490  -1.845  1.00  0.00           H  
CONECT    1    2   54   55   56
CONECT    2    3   57   58
CONECT    3    4   59   60
CONECT    4    5   61   62
CONECT    5    6   63   64
CONECT    6    7   65   66
CONECT    7    8   67   68
CONECT    8    9   69   70
CONECT    9   10   71   72
CONECT   10   11   73   74
CONECT   11   12   75   76
CONECT   12   13   77   78
CONECT   13   14   79   80
CONECT   14   15   81   82
CONECT   15   16   83   84
CONECT   16   17   85   86
CONECT   17   18   87   88
CONECT   18   19   89   90
CONECT   19   20   91   92
CONECT   20   21   93   94
CONECT   21   22   95   96
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   26   53   97
CONECT   26   27   98   99
CONECT   27   28  100  101
CONECT   28   29   30   34
CONECT   29  102  103  104
CONECT   30   31   31   53
CONECT   31   32  105
CONECT   32   33  106  107
CONECT   33   34   52  108
CONECT   34   35  109
CONECT   35   36  110  111
CONECT   36   37  112  113
CONECT   37   38   39   52
CONECT   38  114  115  116
CONECT   39   40   50  117
CONECT   40   41   42  118
CONECT   41  119  120  121
CONECT   42   43  122  123
CONECT   43   44  124  125
CONECT   44   45   47  126
CONECT   45   46  127  128
CONECT   46  129  130  131
CONECT   47   48   49  132
CONECT   48  133  134  135
CONECT   49  136  137  138
CONECT   50   51  139  140
CONECT   51   52  141  142
CONECT   52  143
CONECT   53  144  145
END

HMDB0039288
     RDKit          3D
beta-Sitosterol behenate
145148  0  0  0  0  0  0  0  0999 V2000
   17.8786   -0.8972   -0.7032 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5642   -0.0964   -0.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8026    1.3328   -0.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7374    2.3231   -0.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0397    2.6320    0.6216 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2541    1.5671    1.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1865    0.9939    0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2095    1.9941   -0.1425 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2331    1.5911   -1.1493 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3633    0.4332   -0.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9573   -0.9207   -0.8985 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0491   -2.0635   -0.6428 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3406   -2.2301    0.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3477   -1.2607    1.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1823   -1.0113    0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
b-Sitosterol behenate	Generator
b-Sitosterol behenic acid	Generator
beta-Sitosterol behenic acid	Generator
Β-sitosterol behenate	Generator
Β-sitosterol behenic acid	Generator
14-(5-Ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl docosanoic acid	Generator

Chemical Formula

C₅₁H₉₂O₂

Average Molecular Weight

737.275

Monoisotopic Molecular Weight

736.709732188

IUPAC Name

14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl docosanoate

Traditional Name

14-(5-ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl docosanoate

CAS Registry Number

22554-56-9

SMILES

CCCCCCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCC(CC)C(C)C

InChI Identifier

InChI=1S/C51H92O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-49(52)53-44-35-37-50(6)43(39-44)31-32-45-47-34-33-46(51(47,7)38-36-48(45)50)41(5)29-30-42(9-2)40(3)4/h31,40-42,44-48H,8-30,32-39H2,1-7H3

InChI Key

KESLVCKDQOQELG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
C24-propyl-sterol-skeleton
Steroid ester
Steroid
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

Cytoplasm (HMDB: HMDB0039288)
Cell membrane (HMDB: HMDB0039288)

Cellular substructure

Extracellular (HMDB: HMDB0039288)
Membrane (HMDB: HMDB0039288)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039288)

Source

Endogenous

Endogenous (HMDB: HMDB0039288)

Plant

Plant (HMDB: HMDB0039288)

Animal

Animal (HMDB: HMDB0039288)

Exogenous

Food

Food (HMDB: HMDB0039288)

Fruit

Fruits (FooDB: FOOD00871)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0039288)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0039288)

Cellular process

Cell signaling (HMDB: HMDB0039288)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0039288)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0039288)

Nutrient

Nutrient (HMDB: HMDB0039288)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0039288)

Emulsifier (HMDB: HMDB0039288)

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	7.5e-06 g/L	ALOGPS
logP	11.14	ALOGPS
logP	17.43	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	28	ChemAxon
Refractivity	230.96 m³·mol⁻¹	ChemAxon
Polarizability	100.03 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]+	282.163	31661259
DarkChem	[M-H]-	278.137	31661259
DeepCCS	[M+H]+	281.492	30932474
DeepCCS	[M-H]-	279.096	30932474
DeepCCS	[M-2H]-	312.073	30932474
DeepCCS	[M+Na]+	287.404	30932474
AllCCS	[M+H]+	278.9	32859911
AllCCS	[M+H-H2O]+	278.7	32859911
AllCCS	[M+NH4]+	279.0	32859911
AllCCS	[M+Na]+	279.0	32859911
AllCCS	[M-H]-	231.7	32859911
AllCCS	[M+Na-2H]-	239.0	32859911
AllCCS	[M+HCOO]-	246.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
beta-Sitosterol behenate	CCCCCCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCC(CC)C(C)C	4753.9	Standard polar	33892256
beta-Sitosterol behenate	CCCCCCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCC(CC)C(C)C	5325.0	Standard non polar	33892256
beta-Sitosterol behenate	CCCCCCCCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCC(CC)C(C)C	5156.5	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 - beta-Sitosterol behenate 10V, Positive-QTOF	splash10-007a-1118202900-cfa60d7ca7df77288c7f	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Sitosterol behenate 20V, Positive-QTOF	splash10-0002-6239201000-12f974151fcc08975e95	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Sitosterol behenate 40V, Positive-QTOF	splash10-000t-9465000000-51f874673552a7d6f449	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Sitosterol behenate 10V, Negative-QTOF	splash10-000i-0002400900-ff05dfbf0d8900169a72	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Sitosterol behenate 20V, Negative-QTOF	splash10-03dr-0016900300-b3956c831de0c5c369f9	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Sitosterol behenate 40V, Negative-QTOF	splash10-01ow-4019400000-9e5cfc48827aac09eb81	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Sitosterol behenate 10V, Negative-QTOF	splash10-000i-0002000900-facc91347ccfc8cf1c87	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Sitosterol behenate 20V, Negative-QTOF	splash10-000i-0003200900-75637219a0fc259d537e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Sitosterol behenate 40V, Negative-QTOF	splash10-05n0-5205806900-d7da6f94fa317dcdce47	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Sitosterol behenate 10V, Positive-QTOF	splash10-014r-4109011400-60aa42145df2d04b4302	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Sitosterol behenate 20V, Positive-QTOF	splash10-0a4l-9013001100-f07f810075a5985d7748	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Sitosterol behenate 40V, Positive-QTOF	splash10-0006-9200010000-6c67a97a59f49880ae92	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

FDB018833

KNApSAcK ID

C00008904

Chemspider ID

10258687

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21629801

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 beta-Sitosterol behenate (HMDB0039288)

MOL for HMDB0039288 (beta-Sitosterol behenate)

3D MOL for HMDB0039288 (beta-Sitosterol behenate)

3D SDF for HMDB0039288 (beta-Sitosterol behenate)

3D-SDF for HMDB0039288 (beta-Sitosterol behenate)

PDB for HMDB0039288 (beta-Sitosterol behenate)

3D PDB for HMDB0039288 (beta-Sitosterol behenate)

SMILES for HMDB0039288 (beta-Sitosterol behenate)

INCHI for HMDB0039288 (beta-Sitosterol behenate)

Structure for HMDB0039288 (beta-Sitosterol behenate)

3D Structure for HMDB0039288 (beta-Sitosterol behenate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra