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 19:15:53 UTC

Update Date

2022-03-07 02:54:05 UTC

HMDB ID

HMDB0034420

Secondary Accession Numbers

HMDB34420

Metabolite Identification

Common Name

Palmitoylstigmasterol

Description

Palmitoylstigmasterol 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 Palmitoylstigmasterol.

Structure

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

  Mrv0541 02241209122D          

 47 50  0  0  0  0            999 V2000
    5.5528   -0.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3377   -0.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8228   -0.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3377    0.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5919    1.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0091    1.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4114   -0.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4114   -1.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6967   -0.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9819   -1.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9819   -1.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6967   -2.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4114   -1.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1248   -2.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -1.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -1.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1248   -0.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1248    0.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5528    0.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6394    0.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3988    1.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9829    0.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7787    0.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9917    1.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4089    2.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1485   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3616    0.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1587    0.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2686   -2.3476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5539   -1.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5539   -1.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1608   -2.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8742   -1.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5889   -2.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3022   -1.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0169   -2.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7317   -1.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4450   -2.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1597   -1.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8732   -2.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5879   -1.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3026   -2.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0160   -1.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7307   -2.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4454   -1.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1587   -2.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 28  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END

HMDB0034420
     RDKit          3D
Palmitoylstigmasterol
125128  0  0  0  0  0  0  0  0999 V2000
   13.6886    1.4251    0.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6806    0.3516    1.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2087   -0.4515    0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2925   -1.3144   -0.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1965   -0.6244   -1.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3598   -1.6675   -2.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7677   -2.6698   -1.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9023   -2.2689   -0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6192   -1.5607   -0.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6617   -0.2350   -0.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2551    0.3393   -1.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6528    0.5417    0.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2512    1.1454    0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6757    1.3654    1.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3136    1.9357    1.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2611    1.1035    0.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5393    0.0499    0.2570 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9254    1.4318    0.9174 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8537    0.7358    0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0195    1.4338   -0.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0814    0.4575   -1.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1155    0.1835    0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2622   -1.3479    0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4763    0.5364    1.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0941    1.1251    2.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5181    1.4600    2.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0800    1.5869    0.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4329    0.7944   -0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3993   -0.2044   -0.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5349    0.5947   -1.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3330    1.2951   -0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6767    2.6635   -0.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5265    0.4771   -0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8679    1.1147   -0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1362    2.3060    0.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8738    0.0667    0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7288   -0.4509   -0.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6987   -1.4892   -0.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1189   -0.9697   -0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1990    0.2524    0.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5432   -2.7957   -1.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1549   -3.3602   -0.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8532   -2.6861   -2.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3628   -0.1203    1.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9996    0.3038    1.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5792    1.4209    0.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0407    0.1989    1.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6421    1.1364    1.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9371    2.3368    1.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7878    1.7850   -0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5648    0.8130    1.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2395   -0.3388    2.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1011   -1.0902    0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7235    0.2538   -0.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8993   -2.0909    0.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9035   -1.8647   -1.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5220   -0.0019   -0.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6431    0.0198   -2.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8004   -1.2161   -2.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1997   -2.2392   -2.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5673   -3.3721   -0.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1453   -3.3617   -1.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4811   -1.7508    0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6089   -3.2464    0.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9180   -2.2742   -0.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1048   -1.4188    0.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2111    0.4581   -0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1242   -0.1678   -1.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6067   -0.3319   -1.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3271    1.3339   -1.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4591   -0.4032    0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2900    1.2485    0.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3356    2.1314   -0.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6565    0.4707   -0.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3434    2.0501    2.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6982    0.3879    1.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0378    1.9781    2.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2681    2.9750    1.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3209   -0.1502   -0.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5287    1.7666   -1.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5533    2.3141   -0.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6593   -0.4455   -1.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6551    0.9802   -1.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3753   -1.6891   -0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0155   -1.7007    0.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2869   -1.8107    0.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5394    1.3768    3.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0541    0.7356    2.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6398    2.4380    2.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9367    2.6879    0.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2458    1.4787   -1.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8502   -0.5792   -1.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6203   -1.0774   -0.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1459    1.2943   -2.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2074   -0.1088   -1.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5362    2.6298   -1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8148    3.0204   -1.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7546    3.4286   -0.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5711   -0.4137   -0.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0665    1.3528   -1.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4650    2.3633    1.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1337    3.2687    0.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1610    2.2279    1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9322   -0.3128    1.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7251   -0.1208   -1.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5389   -1.7340    0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4065   -0.6982   -1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8218   -1.7171    0.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1711    0.2999    1.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0385    1.1292   -0.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4063    0.1827    1.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2411   -3.5122   -0.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4785   -3.1107   -1.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1983   -4.4749   -0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7190   -3.0400    0.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0947   -1.6328   -2.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0021   -3.0908   -3.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7192   -3.3771   -2.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4544   -1.2391    1.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1680    0.2137    2.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1400    0.6337    2.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3697   -0.5686    1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9565    2.3612    1.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1098   -0.9015    1.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3653    0.6321    2.4465 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  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 38 41  1  0
 41 42  1  0
 41 43  1  0
 33 44  1  0
 44 45  1  0
 45 46  1  0
 24 47  1  0
 47 19  1  0
 28 22  1  0
 46 31  1  0
 46 27  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  0
  2 52  1  0
  3 53  1  0
  3 54  1  0
  4 55  1  0
  4 56  1  0
  5 57  1  0
  5 58  1  0
  6 59  1  0
  6 60  1  0
  7 61  1  0
  7 62  1  0
  8 63  1  0
  8 64  1  0
  9 65  1  0
  9 66  1  0
 10 67  1  0
 10 68  1  0
 11 69  1  0
 11 70  1  0
 12 71  1  0
 12 72  1  0
 13 73  1  0
 13 74  1  0
 14 75  1  0
 14 76  1  0
 15 77  1  0
 15 78  1  0
 19 79  1  0
 20 80  1  0
 20 81  1  0
 21 82  1  0
 21 83  1  0
 23 84  1  0
 23 85  1  0
 23 86  1  0
 25 87  1  0
 26 88  1  0
 26 89  1  0
 27 90  1  0
 28 91  1  0
 29 92  1  0
 29 93  1  0
 30 94  1  0
 30 95  1  0
 32 96  1  0
 32 97  1  0
 32 98  1  0
 33 99  1  0
 34100  1  0
 35101  1  0
 35102  1  0
 35103  1  0
 36104  1  0
 37105  1  0
 38106  1  0
 39107  1  0
 39108  1  0
 40109  1  0
 40110  1  0
 40111  1  0
 41112  1  0
 42113  1  0
 42114  1  0
 42115  1  0
 43116  1  0
 43117  1  0
 43118  1  0
 44119  1  0
 44120  1  0
 45121  1  0
 45122  1  0
 46123  1  0
 47124  1  0
 47125  1  0
M  END

  Mrv0541 02241209122D          

 47 50  0  0  0  0            999 V2000
    5.5528   -0.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3377   -0.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8228   -0.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3377    0.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5919    1.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0091    1.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4114   -0.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4114   -1.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6967   -0.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9819   -1.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9819   -1.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6967   -2.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4114   -1.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1248   -2.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -1.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395   -1.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1248   -0.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1248    0.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8395    0.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5528    0.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6394    0.9471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3988    1.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9829    0.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7787    0.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9917    1.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4089    2.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1485   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3616    0.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1587    0.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2686   -2.3476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5539   -1.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5539   -1.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1608   -2.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8742   -1.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5889   -2.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3022   -1.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0169   -2.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7317   -1.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4450   -2.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1597   -1.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8732   -2.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5879   -1.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3026   -2.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0160   -1.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7307   -2.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4454   -1.9352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1587   -2.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  1 20  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 28  1  0  0  0  0
 25 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034420

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)\C=C\C(CC)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C45H78O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-43(46)47-38-29-31-44(6)37(33-38)25-26-39-41-28-27-40(45(41,7)32-30-42(39)44)35(5)23-24-36(9-2)34(3)4/h23-25,34-36,38-42H,8-22,26-33H2,1-7H3/b24-23+

> <INCHI_KEY>
OHLDETMXEXJUDZ-WCWDXBQESA-N

> <FORMULA>
C45H78O2

> <MOLECULAR_WEIGHT>
651.0996

> <EXACT_MASS>
650.60018174

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
85.7249110087359

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
14-[(3E)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl hexadecanoate

> <ALOGPS_LOGP>
10.61

> <JCHEM_LOGP>
14.40360903766667

> <ALOGPS_LOGS>
-8.04

> <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>
204.47410000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.92e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
14-[(3E)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl hexadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034420
     RDKit          3D
Palmitoylstigmasterol
125128  0  0  0  0  0  0  0  0999 V2000
   13.6886    1.4251    0.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6806    0.3516    1.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2087   -0.4515    0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2925   -1.3144   -0.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1965   -0.6244   -1.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3598   -1.6675   -2.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7677   -2.6698   -1.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9023   -2.2689   -0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6192   -1.5607   -0.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6617   -0.2350   -0.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2551    0.3393   -1.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6528    0.5417    0.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2512    1.1454    0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6757    1.3654    1.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3136    1.9357    1.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2611    1.1035    0.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5393    0.0499    0.2570 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9254    1.4318    0.9174 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8537    0.7358    0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0195    1.4338   -0.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0814    0.4575   -1.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1155    0.1835    0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2622   -1.3479    0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4763    0.5364    1.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0941    1.1251    2.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5181    1.4600    2.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0800    1.5869    0.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4329    0.7944   -0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3993   -0.2044   -0.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5349    0.5947   -1.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3330    1.2951   -0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6767    2.6635   -0.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5265    0.4771   -0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8679    1.1147   -0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1362    2.3060    0.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8738    0.0667    0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7288   -0.4509   -0.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6987   -1.4892   -0.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1189   -0.9697   -0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1990    0.2524    0.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5432   -2.7957   -1.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1549   -3.3602   -0.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8532   -2.6861   -2.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3628   -0.1203    1.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9996    0.3038    1.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5792    1.4209    0.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0407    0.1989    1.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6421    1.1364    1.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9371    2.3368    1.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7878    1.7850   -0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5648    0.8130    1.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2395   -0.3388    2.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1011   -1.0902    0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7235    0.2538   -0.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8993   -2.0909    0.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9035   -1.8647   -1.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5220   -0.0019   -0.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6431    0.0198   -2.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8004   -1.2161   -2.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1997   -2.2392   -2.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5673   -3.3721   -0.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1453   -3.3617   -1.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4811   -1.7508    0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6089   -3.2464    0.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9180   -2.2742   -0.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1048   -1.4188    0.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2111    0.4581   -0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1242   -0.1678   -1.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6067   -0.3319   -1.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3271    1.3339   -1.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4591   -0.4032    0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2900    1.2485    0.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3356    2.1314   -0.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6565    0.4707   -0.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3434    2.0501    2.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6982    0.3879    1.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0378    1.9781    2.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2681    2.9750    1.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3209   -0.1502   -0.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5287    1.7666   -1.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5533    2.3141   -0.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6593   -0.4455   -1.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6551    0.9802   -1.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3753   -1.6891   -0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0155   -1.7007    0.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2869   -1.8107    0.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5394    1.3768    3.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0541    0.7356    2.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6398    2.4380    2.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9367    2.6879    0.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2458    1.4787   -1.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8502   -0.5792   -1.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6203   -1.0774   -0.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1459    1.2943   -2.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2074   -0.1088   -1.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5362    2.6298   -1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8148    3.0204   -1.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7546    3.4286   -0.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5711   -0.4137   -0.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0665    1.3528   -1.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4650    2.3633    1.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1337    3.2687    0.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1610    2.2279    1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9322   -0.3128    1.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7251   -0.1208   -1.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5389   -1.7340    0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4065   -0.6982   -1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8218   -1.7171    0.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1711    0.2999    1.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0385    1.1292   -0.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4063    0.1827    1.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2411   -3.5122   -0.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4785   -3.1107   -1.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1983   -4.4749   -0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7190   -3.0400    0.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0947   -1.6328   -2.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0021   -3.0908   -3.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7192   -3.3771   -2.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4544   -1.2391    1.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1680    0.2137    2.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1400    0.6337    2.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3697   -0.5686    1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9565    2.3612    1.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1098   -0.9015    1.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3653    0.6321    2.4465 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  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 38 41  1  0
 41 42  1  0
 41 43  1  0
 33 44  1  0
 44 45  1  0
 45 46  1  0
 24 47  1  0
 47 19  1  0
 28 22  1  0
 46 31  1  0
 46 27  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  0
  2 52  1  0
  3 53  1  0
  3 54  1  0
  4 55  1  0
  4 56  1  0
  5 57  1  0
  5 58  1  0
  6 59  1  0
  6 60  1  0
  7 61  1  0
  7 62  1  0
  8 63  1  0
  8 64  1  0
  9 65  1  0
  9 66  1  0
 10 67  1  0
 10 68  1  0
 11 69  1  0
 11 70  1  0
 12 71  1  0
 12 72  1  0
 13 73  1  0
 13 74  1  0
 14 75  1  0
 14 76  1  0
 15 77  1  0
 15 78  1  0
 19 79  1  0
 20 80  1  0
 20 81  1  0
 21 82  1  0
 21 83  1  0
 23 84  1  0
 23 85  1  0
 23 86  1  0
 25 87  1  0
 26 88  1  0
 26 89  1  0
 27 90  1  0
 28 91  1  0
 29 92  1  0
 29 93  1  0
 30 94  1  0
 30 95  1  0
 32 96  1  0
 32 97  1  0
 32 98  1  0
 33 99  1  0
 34100  1  0
 35101  1  0
 35102  1  0
 35103  1  0
 36104  1  0
 37105  1  0
 38106  1  0
 39107  1  0
 39108  1  0
 40109  1  0
 40110  1  0
 40111  1  0
 41112  1  0
 42113  1  0
 42114  1  0
 42115  1  0
 43116  1  0
 43117  1  0
 43118  1  0
 44119  1  0
 44120  1  0
 45121  1  0
 45122  1  0
 46123  1  0
 47124  1  0
 47125  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      10.365  -1.303   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.830  -1.778   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.736  -0.534   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.830   0.711   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.305   2.176   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.217   3.263   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.368  -0.534   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.368  -2.073   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.034  -1.303   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.700  -2.073   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.700  -3.612   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.034  -4.382   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.368  -3.612   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.700  -4.382   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.034  -3.612   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.034  -2.073   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.700  -1.303   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.700   0.236   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.034   1.006   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.365   0.236   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.527   1.768   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.811   2.496   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.901   1.409   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.387   1.806   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.785   3.292   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      15.697   4.382   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      17.077  -0.770   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.475   0.718   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      18.963   1.116   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       2.368  -4.382   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.034  -3.612   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.034  -2.073   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.300  -4.382   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.632  -3.612   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.966  -4.382   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.297  -3.612   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.632  -4.382   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.966  -3.612   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.297  -4.382   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -9.631  -3.612   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -10.963  -4.382   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -12.297  -3.612   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -13.632  -4.382   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -14.963  -3.612   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -16.297  -4.382   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -17.631  -3.612   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -18.963  -4.382   0.000  0.00  0.00           C+0
CONECT    1    2   16   20                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   20                                                  
CONECT    5    4    6   22                                                  
CONECT    6    5                                                            
CONECT    7    8                                                            
CONECT    8    7    9   13   17                                             
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   30                                                  
CONECT   12   11   13                                                       
CONECT   13    8   12   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16    1   15   17                                                  
CONECT   17    8   16   18                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20    1    4   19   21                                             
CONECT   21   20                                                            
CONECT   22    5   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   28                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   28                                                            
CONECT   28   24   27   29                                                  
CONECT   29   28                                                            
CONECT   30   11   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  100    0
END

COMPND    HMDB0034420
HETATM    1  C1  UNL     1      13.689   1.425   0.966  1.00  0.00           C  
HETATM    2  C2  UNL     1      14.681   0.352   1.281  1.00  0.00           C  
HETATM    3  C3  UNL     1      15.209  -0.451   0.168  1.00  0.00           C  
HETATM    4  C4  UNL     1      14.293  -1.314  -0.610  1.00  0.00           C  
HETATM    5  C5  UNL     1      13.197  -0.624  -1.333  1.00  0.00           C  
HETATM    6  C6  UNL     1      12.360  -1.667  -2.103  1.00  0.00           C  
HETATM    7  C7  UNL     1      11.768  -2.670  -1.201  1.00  0.00           C  
HETATM    8  C8  UNL     1      10.902  -2.269  -0.090  1.00  0.00           C  
HETATM    9  C9  UNL     1       9.619  -1.561  -0.317  1.00  0.00           C  
HETATM   10  C10 UNL     1       9.662  -0.235  -0.971  1.00  0.00           C  
HETATM   11  C11 UNL     1       8.255   0.339  -1.077  1.00  0.00           C  
HETATM   12  C12 UNL     1       7.653   0.542   0.283  1.00  0.00           C  
HETATM   13  C13 UNL     1       6.251   1.145   0.065  1.00  0.00           C  
HETATM   14  C14 UNL     1       5.676   1.365   1.421  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.314   1.936   1.492  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.261   1.103   0.865  1.00  0.00           C  
HETATM   17  O1  UNL     1       3.539   0.050   0.257  1.00  0.00           O  
HETATM   18  O2  UNL     1       1.925   1.432   0.917  1.00  0.00           O  
HETATM   19  C17 UNL     1       0.854   0.736   0.382  1.00  0.00           C  
HETATM   20  C18 UNL     1      -0.019   1.434  -0.584  1.00  0.00           C  
HETATM   21  C19 UNL     1      -1.081   0.458  -1.047  1.00  0.00           C  
HETATM   22  C20 UNL     1      -2.115   0.183   0.062  1.00  0.00           C  
HETATM   23  C21 UNL     1      -2.262  -1.348   0.068  1.00  0.00           C  
HETATM   24  C22 UNL     1      -1.476   0.536   1.308  1.00  0.00           C  
HETATM   25  C23 UNL     1      -2.094   1.125   2.305  1.00  0.00           C  
HETATM   26  C24 UNL     1      -3.518   1.460   2.191  1.00  0.00           C  
HETATM   27  C25 UNL     1      -4.080   1.587   0.825  1.00  0.00           C  
HETATM   28  C26 UNL     1      -3.433   0.794  -0.240  1.00  0.00           C  
HETATM   29  C27 UNL     1      -4.399  -0.204  -0.900  1.00  0.00           C  
HETATM   30  C28 UNL     1      -5.535   0.595  -1.425  1.00  0.00           C  
HETATM   31  C29 UNL     1      -6.333   1.295  -0.331  1.00  0.00           C  
HETATM   32  C30 UNL     1      -6.677   2.664  -0.927  1.00  0.00           C  
HETATM   33  C31 UNL     1      -7.526   0.477  -0.039  1.00  0.00           C  
HETATM   34  C32 UNL     1      -8.868   1.115  -0.209  1.00  0.00           C  
HETATM   35  C33 UNL     1      -9.136   2.306   0.620  1.00  0.00           C  
HETATM   36  C34 UNL     1      -9.874   0.067   0.160  1.00  0.00           C  
HETATM   37  C35 UNL     1     -10.729  -0.451  -0.697  1.00  0.00           C  
HETATM   38  C36 UNL     1     -11.699  -1.489  -0.256  1.00  0.00           C  
HETATM   39  C37 UNL     1     -13.119  -0.970  -0.344  1.00  0.00           C  
HETATM   40  C38 UNL     1     -13.199   0.252   0.573  1.00  0.00           C  
HETATM   41  C39 UNL     1     -11.543  -2.796  -1.006  1.00  0.00           C  
HETATM   42  C40 UNL     1     -10.155  -3.360  -0.798  1.00  0.00           C  
HETATM   43  C41 UNL     1     -11.853  -2.686  -2.463  1.00  0.00           C  
HETATM   44  C42 UNL     1      -7.363  -0.120   1.337  1.00  0.00           C  
HETATM   45  C43 UNL     1      -6.000   0.304   1.841  1.00  0.00           C  
HETATM   46  C44 UNL     1      -5.579   1.421   0.942  1.00  0.00           C  
HETATM   47  C45 UNL     1      -0.041   0.199   1.510  1.00  0.00           C  
HETATM   48  H1  UNL     1      12.642   1.136   1.199  1.00  0.00           H  
HETATM   49  H2  UNL     1      13.937   2.337   1.603  1.00  0.00           H  
HETATM   50  H3  UNL     1      13.788   1.785  -0.066  1.00  0.00           H  
HETATM   51  H4  UNL     1      15.565   0.813   1.812  1.00  0.00           H  
HETATM   52  H5  UNL     1      14.240  -0.339   2.055  1.00  0.00           H  
HETATM   53  H6  UNL     1      16.101  -1.090   0.512  1.00  0.00           H  
HETATM   54  H7  UNL     1      15.723   0.254  -0.569  1.00  0.00           H  
HETATM   55  H8  UNL     1      13.899  -2.091   0.112  1.00  0.00           H  
HETATM   56  H9  UNL     1      14.904  -1.865  -1.386  1.00  0.00           H  
HETATM   57  H10 UNL     1      12.522  -0.002  -0.735  1.00  0.00           H  
HETATM   58  H11 UNL     1      13.643   0.020  -2.118  1.00  0.00           H  
HETATM   59  H12 UNL     1      11.800  -1.216  -2.886  1.00  0.00           H  
HETATM   60  H13 UNL     1      13.200  -2.239  -2.665  1.00  0.00           H  
HETATM   61  H14 UNL     1      12.567  -3.372  -0.821  1.00  0.00           H  
HETATM   62  H15 UNL     1      11.145  -3.362  -1.869  1.00  0.00           H  
HETATM   63  H16 UNL     1      11.481  -1.751   0.744  1.00  0.00           H  
HETATM   64  H17 UNL     1      10.609  -3.246   0.445  1.00  0.00           H  
HETATM   65  H18 UNL     1       8.918  -2.274  -0.834  1.00  0.00           H  
HETATM   66  H19 UNL     1       9.105  -1.419   0.692  1.00  0.00           H  
HETATM   67  H20 UNL     1      10.211   0.458  -0.279  1.00  0.00           H  
HETATM   68  H21 UNL     1      10.124  -0.168  -1.951  1.00  0.00           H  
HETATM   69  H22 UNL     1       7.607  -0.332  -1.699  1.00  0.00           H  
HETATM   70  H23 UNL     1       8.327   1.334  -1.557  1.00  0.00           H  
HETATM   71  H24 UNL     1       7.459  -0.403   0.842  1.00  0.00           H  
HETATM   72  H25 UNL     1       8.290   1.248   0.846  1.00  0.00           H  
HETATM   73  H26 UNL     1       6.336   2.131  -0.465  1.00  0.00           H  
HETATM   74  H27 UNL     1       5.657   0.471  -0.549  1.00  0.00           H  
HETATM   75  H28 UNL     1       6.343   2.050   2.027  1.00  0.00           H  
HETATM   76  H29 UNL     1       5.698   0.388   1.968  1.00  0.00           H  
HETATM   77  H30 UNL     1       4.038   1.978   2.588  1.00  0.00           H  
HETATM   78  H31 UNL     1       4.268   2.975   1.097  1.00  0.00           H  
HETATM   79  H32 UNL     1       1.321  -0.150  -0.154  1.00  0.00           H  
HETATM   80  H33 UNL     1       0.529   1.767  -1.467  1.00  0.00           H  
HETATM   81  H34 UNL     1      -0.553   2.314  -0.175  1.00  0.00           H  
HETATM   82  H35 UNL     1      -0.659  -0.446  -1.478  1.00  0.00           H  
HETATM   83  H36 UNL     1      -1.655   0.980  -1.861  1.00  0.00           H  
HETATM   84  H37 UNL     1      -2.375  -1.689  -0.970  1.00  0.00           H  
HETATM   85  H38 UNL     1      -3.016  -1.701   0.770  1.00  0.00           H  
HETATM   86  H39 UNL     1      -1.287  -1.811   0.409  1.00  0.00           H  
HETATM   87  H40 UNL     1      -1.539   1.377   3.246  1.00  0.00           H  
HETATM   88  H41 UNL     1      -4.054   0.736   2.843  1.00  0.00           H  
HETATM   89  H42 UNL     1      -3.640   2.438   2.758  1.00  0.00           H  
HETATM   90  H43 UNL     1      -3.937   2.688   0.569  1.00  0.00           H  
HETATM   91  H44 UNL     1      -3.246   1.479  -1.132  1.00  0.00           H  
HETATM   92  H45 UNL     1      -3.850  -0.579  -1.816  1.00  0.00           H  
HETATM   93  H46 UNL     1      -4.620  -1.077  -0.317  1.00  0.00           H  
HETATM   94  H47 UNL     1      -5.146   1.294  -2.192  1.00  0.00           H  
HETATM   95  H48 UNL     1      -6.207  -0.109  -1.999  1.00  0.00           H  
HETATM   96  H49 UNL     1      -7.536   2.630  -1.614  1.00  0.00           H  
HETATM   97  H50 UNL     1      -5.815   3.020  -1.569  1.00  0.00           H  
HETATM   98  H51 UNL     1      -6.755   3.429  -0.129  1.00  0.00           H  
HETATM   99  H52 UNL     1      -7.571  -0.414  -0.742  1.00  0.00           H  
HETATM  100  H53 UNL     1      -9.067   1.353  -1.265  1.00  0.00           H  
HETATM  101  H54 UNL     1      -8.465   2.363   1.527  1.00  0.00           H  
HETATM  102  H55 UNL     1      -9.134   3.269   0.068  1.00  0.00           H  
HETATM  103  H56 UNL     1     -10.161   2.228   1.038  1.00  0.00           H  
HETATM  104  H57 UNL     1      -9.932  -0.313   1.185  1.00  0.00           H  
HETATM  105  H58 UNL     1     -10.725  -0.121  -1.719  1.00  0.00           H  
HETATM  106  H59 UNL     1     -11.539  -1.734   0.830  1.00  0.00           H  
HETATM  107  H60 UNL     1     -13.407  -0.698  -1.381  1.00  0.00           H  
HETATM  108  H61 UNL     1     -13.822  -1.717   0.075  1.00  0.00           H  
HETATM  109  H62 UNL     1     -14.171   0.300   1.116  1.00  0.00           H  
HETATM  110  H63 UNL     1     -13.038   1.129  -0.084  1.00  0.00           H  
HETATM  111  H64 UNL     1     -12.406   0.183   1.348  1.00  0.00           H  
HETATM  112  H65 UNL     1     -12.241  -3.512  -0.479  1.00  0.00           H  
HETATM  113  H66 UNL     1      -9.478  -3.111  -1.644  1.00  0.00           H  
HETATM  114  H67 UNL     1     -10.198  -4.475  -0.768  1.00  0.00           H  
HETATM  115  H68 UNL     1      -9.719  -3.040   0.172  1.00  0.00           H  
HETATM  116  H69 UNL     1     -12.095  -1.633  -2.708  1.00  0.00           H  
HETATM  117  H70 UNL     1     -11.002  -3.091  -3.053  1.00  0.00           H  
HETATM  118  H71 UNL     1     -12.719  -3.377  -2.677  1.00  0.00           H  
HETATM  119  H72 UNL     1      -7.454  -1.239   1.331  1.00  0.00           H  
HETATM  120  H73 UNL     1      -8.168   0.214   2.032  1.00  0.00           H  
HETATM  121  H74 UNL     1      -6.140   0.634   2.914  1.00  0.00           H  
HETATM  122  H75 UNL     1      -5.370  -0.569   1.887  1.00  0.00           H  
HETATM  123  H76 UNL     1      -5.957   2.361   1.449  1.00  0.00           H  
HETATM  124  H77 UNL     1       0.110  -0.901   1.627  1.00  0.00           H  
HETATM  125  H78 UNL     1       0.365   0.632   2.446  1.00  0.00           H  
CONECT    1    2   48   49   50
CONECT    2    3   51   52
CONECT    3    4   53   54
CONECT    4    5   55   56
CONECT    5    6   57   58
CONECT    6    7   59   60
CONECT    7    8   61   62
CONECT    8    9   63   64
CONECT    9   10   65   66
CONECT   10   11   67   68
CONECT   11   12   69   70
CONECT   12   13   71   72
CONECT   13   14   73   74
CONECT   14   15   75   76
CONECT   15   16   77   78
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   47   79
CONECT   20   21   80   81
CONECT   21   22   82   83
CONECT   22   23   24   28
CONECT   23   84   85   86
CONECT   24   25   25   47
CONECT   25   26   87
CONECT   26   27   88   89
CONECT   27   28   46   90
CONECT   28   29   91
CONECT   29   30   92   93
CONECT   30   31   94   95
CONECT   31   32   33   46
CONECT   32   96   97   98
CONECT   33   34   44   99
CONECT   34   35   36  100
CONECT   35  101  102  103
CONECT   36   37   37  104
CONECT   37   38  105
CONECT   38   39   41  106
CONECT   39   40  107  108
CONECT   40  109  110  111
CONECT   41   42   43  112
CONECT   42  113  114  115
CONECT   43  116  117  118
CONECT   44   45  119  120
CONECT   45   46  121  122
CONECT   46  123
CONECT   47  124  125
END

HMDB0034420
     RDKit          3D
Palmitoylstigmasterol
125128  0  0  0  0  0  0  0  0999 V2000
   13.6886    1.4251    0.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6806    0.3516    1.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2087   -0.4515    0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2925   -1.3144   -0.6098 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1965   -0.6244   -1.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3598   -1.6675   -2.1027 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7677   -2.6698   -1.2006 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9023   -2.2689   -0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6192   -1.5607   -0.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6617   -0.2350   -0.9714 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2551    0.3393   -1.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6528    0.5417    0.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2512    1.1454    0.0655 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6757    1.3654    1.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3136    1.9357    1.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2611    1.1035    0.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5393    0.0499    0.2570 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9254    1.4318    0.9174 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8537    0.7358    0.3823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0195    1.4338   -0.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0814    0.4575   -1.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1155    0.1835    0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2622   -1.3479    0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4763    0.5364    1.3079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0941    1.1251    2.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5181    1.4600    2.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0800    1.5869    0.8246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4329    0.7944   -0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3993   -0.2044   -0.8996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5349    0.5947   -1.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3330    1.2951   -0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6767    2.6635   -0.9273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5265    0.4771   -0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8679    1.1147   -0.2086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1362    2.3060    0.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8738    0.0667    0.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7288   -0.4509   -0.6967 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6987   -1.4892   -0.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1189   -0.9697   -0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1990    0.2524    0.5728 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5432   -2.7957   -1.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1549   -3.3602   -0.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8532   -2.6861   -2.4628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3628   -0.1203    1.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9996    0.3038    1.8414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5792    1.4209    0.9424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0407    0.1989    1.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6421    1.1364    1.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9371    2.3368    1.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7878    1.7850   -0.0664 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5648    0.8130    1.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2395   -0.3388    2.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1011   -1.0902    0.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7235    0.2538   -0.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8993   -2.0909    0.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9035   -1.8647   -1.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5220   -0.0019   -0.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6431    0.0198   -2.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8004   -1.2161   -2.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1997   -2.2392   -2.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5673   -3.3721   -0.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1453   -3.3617   -1.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4811   -1.7508    0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6089   -3.2464    0.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9180   -2.2742   -0.8336 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1048   -1.4188    0.6920 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2111    0.4581   -0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1242   -0.1678   -1.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6067   -0.3319   -1.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3271    1.3339   -1.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4591   -0.4032    0.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2900    1.2485    0.8459 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3356    2.1314   -0.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6565    0.4707   -0.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3434    2.0501    2.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6982    0.3879    1.9680 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0378    1.9781    2.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2681    2.9750    1.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3209   -0.1502   -0.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5287    1.7666   -1.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5533    2.3141   -0.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6593   -0.4455   -1.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6551    0.9802   -1.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3753   -1.6891   -0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0155   -1.7007    0.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2869   -1.8107    0.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5394    1.3768    3.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0541    0.7356    2.8429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6398    2.4380    2.7584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9367    2.6879    0.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2458    1.4787   -1.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8502   -0.5792   -1.8158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6203   -1.0774   -0.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1459    1.2943   -2.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2074   -0.1088   -1.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5362    2.6298   -1.6138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8148    3.0204   -1.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7546    3.4286   -0.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5711   -0.4137   -0.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0665    1.3528   -1.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4650    2.3633    1.5272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1337    3.2687    0.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1610    2.2279    1.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9322   -0.3128    1.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7251   -0.1208   -1.7194 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5389   -1.7340    0.8302 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4065   -0.6982   -1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8218   -1.7171    0.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1711    0.2999    1.1162 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0385    1.1292   -0.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4063    0.1827    1.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2411   -3.5122   -0.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4785   -3.1107   -1.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1983   -4.4749   -0.7683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7190   -3.0400    0.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0947   -1.6328   -2.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0021   -3.0908   -3.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7192   -3.3771   -2.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4544   -1.2391    1.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1680    0.2137    2.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1400    0.6337    2.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3697   -0.5686    1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9565    2.3612    1.4489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1098   -0.9015    1.6273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3653    0.6321    2.4465 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  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 31 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 38 41  1  0
 41 42  1  0
 41 43  1  0
 33 44  1  0
 44 45  1  0
 45 46  1  0
 24 47  1  0
 47 19  1  0
 28 22  1  0
 46 31  1  0
 46 27  1  0
  1 48  1  0
  1 49  1  0
  1 50  1  0
  2 51  1  0
  2 52  1  0
  3 53  1  0
  3 54  1  0
  4 55  1  0
  4 56  1  0
  5 57  1  0
  5 58  1  0
  6 59  1  0
  6 60  1  0
  7 61  1  0
  7 62  1  0
  8 63  1  0
  8 64  1  0
  9 65  1  0
  9 66  1  0
 10 67  1  0
 10 68  1  0
 11 69  1  0
 11 70  1  0
 12 71  1  0
 12 72  1  0
 13 73  1  0
 13 74  1  0
 14 75  1  0
 14 76  1  0
 15 77  1  0
 15 78  1  0
 19 79  1  0
 20 80  1  0
 20 81  1  0
 21 82  1  0
 21 83  1  0
 23 84  1  0
 23 85  1  0
 23 86  1  0
 25 87  1  0
 26 88  1  0
 26 89  1  0
 27 90  1  0
 28 91  1  0
 29 92  1  0
 29 93  1  0
 30 94  1  0
 30 95  1  0
 32 96  1  0
 32 97  1  0
 32 98  1  0
 33 99  1  0
 34100  1  0
 35101  1  0
 35102  1  0
 35103  1  0
 36104  1  0
 37105  1  0
 38106  1  0
 39107  1  0
 39108  1  0
 40109  1  0
 40110  1  0
 40111  1  0
 41112  1  0
 42113  1  0
 42114  1  0
 42115  1  0
 43116  1  0
 43117  1  0
 43118  1  0
 44119  1  0
 44120  1  0
 45121  1  0
 45122  1  0
 46123  1  0
 47124  1  0
 47125  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
14-[(3E)-5-Ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl hexadecanoic acid	Generator

Chemical Formula

C₄₅H₇₈O₂

Average Molecular Weight

651.0996

Monoisotopic Molecular Weight

650.60018174

IUPAC Name

14-[(3E)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl hexadecanoate

Traditional Name

14-[(3E)-5-ethyl-6-methylhept-3-en-2-yl]-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl hexadecanoate

CAS Registry Number

2308-84-1

SMILES

CCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)\C=C\C(CC)C(C)C

InChI Identifier

InChI=1S/C45H78O2/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-43(46)47-38-29-31-44(6)37(33-38)25-26-39-41-28-27-40(45(41,7)32-30-42(39)44)35(5)23-24-36(9-2)34(3)4/h23-25,34-36,38-42H,8-22,26-33H2,1-7H3/b24-23+

InChI Key

OHLDETMXEXJUDZ-WCWDXBQESA-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

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034420)

Source

Endogenous

Endogenous (HMDB: HMDB0034420)

Plant

Plant (HMDB: HMDB0034420)

Animal

Animal (HMDB: HMDB0034420)

Exogenous

Food

Food (HMDB: HMDB0034420)

Cereal and cereal product

Cereal

Cereal product

Cereals and cereal products (FooDB: FOOD00858)

Soy

Soy bean (FooDB: FOOD00085)

Herb and spice

Herb

Fennel (FooDB: FOOD00082)
Anise (FooDB: FOOD00137)
Amaranth (FooDB: FOOD00288)
Teff (FooDB: FOOD00489)

Other seed

Quinoa (FooDB: FOOD00441)

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0034420)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0034420)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0034420)

Lipid metabolism pathway (HMDB: HMDB0034420)

Cellular process

Cell signaling (HMDB: HMDB0034420)

Biochemical process

Lipid transport (HMDB: HMDB0034420)

Role

Biological role

Energy source (HMDB: HMDB0034420)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034420)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	94 - 96 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	5.9e-06 g/L	ALOGPS
logP	10.61	ALOGPS
logP	14.4	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	21	ChemAxon
Refractivity	204.47 m³·mol⁻¹	ChemAxon
Polarizability	85.72 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]+	262.662	31661259
DarkChem	[M-H]-	260.051	31661259
DeepCCS	[M+H]+	266.251	30932474
DeepCCS	[M-H]-	263.856	30932474
DeepCCS	[M-2H]-	296.74	30932474
DeepCCS	[M+Na]+	272.164	30932474
AllCCS	[M+H]+	264.1	32859911
AllCCS	[M+H-H2O]+	263.8	32859911
AllCCS	[M+NH4]+	264.4	32859911
AllCCS	[M+Na]+	264.5	32859911
AllCCS	[M-H]-	212.8	32859911
AllCCS	[M+Na-2H]-	218.9	32859911
AllCCS	[M+HCOO]-	225.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Palmitoylstigmasterol	CCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)\C=C\C(CC)C(C)C	4594.4	Standard polar	33892256
Palmitoylstigmasterol	CCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)\C=C\C(CC)C(C)C	4754.6	Standard non polar	33892256
Palmitoylstigmasterol	CCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)\C=C\C(CC)C(C)C	4455.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Palmitoylstigmasterol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0079-0216019000-0992899852dc96d2e735	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 - Palmitoylstigmasterol 10V, Positive-QTOF	splash10-0udj-3242139000-132b7a912f4b42f60ff7	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palmitoylstigmasterol 20V, Positive-QTOF	splash10-0002-9254121000-b99a78f1879de607ed78	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palmitoylstigmasterol 40V, Positive-QTOF	splash10-0002-9623020000-f43b66c0bcc7fbaa4a4b	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palmitoylstigmasterol 10V, Negative-QTOF	splash10-0002-0021309000-28b869595abed7a137b0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palmitoylstigmasterol 20V, Negative-QTOF	splash10-03di-0052904000-cbbe2c40bc3f64082ac4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palmitoylstigmasterol 40V, Negative-QTOF	splash10-06r5-5049500000-211549ed3ba01de85eef	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palmitoylstigmasterol 10V, Negative-QTOF	splash10-0002-0020009000-e45d24e8916e1fe575a7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palmitoylstigmasterol 20V, Negative-QTOF	splash10-0002-0011109000-45aa12e74e685c63838d	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palmitoylstigmasterol 40V, Negative-QTOF	splash10-06s2-6833869000-bdb0f6ec55a40a7ce121	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palmitoylstigmasterol 10V, Positive-QTOF	splash10-0uxr-2339158000-556ce1fa82f967bc8b68	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palmitoylstigmasterol 20V, Positive-QTOF	splash10-008i-9221021000-7bc76a4013a8e7db5136	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Palmitoylstigmasterol 40V, Positive-QTOF	splash10-0536-9200000000-0ccbee51f0016c1aaf74	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

FDB012817

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

13828742

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1842741

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 Palmitoylstigmasterol (HMDB0034420)

MOL for HMDB0034420 (Palmitoylstigmasterol)

3D MOL for HMDB0034420 (Palmitoylstigmasterol)

3D SDF for HMDB0034420 (Palmitoylstigmasterol)

3D-SDF for HMDB0034420 (Palmitoylstigmasterol)

PDB for HMDB0034420 (Palmitoylstigmasterol)

3D PDB for HMDB0034420 (Palmitoylstigmasterol)

SMILES for HMDB0034420 (Palmitoylstigmasterol)

INCHI for HMDB0034420 (Palmitoylstigmasterol)

Structure for HMDB0034420 (Palmitoylstigmasterol)

3D Structure for HMDB0034420 (Palmitoylstigmasterol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra