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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 18:52:36 UTC

Update Date

2022-03-07 02:53:58 UTC

HMDB ID

HMDB0034088

Secondary Accession Numbers

HMDB34088

Metabolite Identification

Common Name

beta-Sitosterol palmitate

Description

beta-Sitosterol palmitate, also known as b-sitosterol palmitic acid, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. beta-Sitosterol palmitate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

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


  Mrv0541 02241211222D          

 47 50  0  0  0  0            999 V2000
    5.6410    0.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5543    0.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396    0.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1262    0.1265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1262   -0.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396   -1.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5543   -0.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3392   -0.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8230   -0.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3392    0.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0107    1.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5934    1.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4004    1.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9831    0.7545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7803    0.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9934    1.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4106    2.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396   -1.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1262   -2.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4115   -1.9353    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
    1.9834   -1.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9834   -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
    3.4115   -1.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4115   -0.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1589    0.5979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3630    0.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1500   -0.4124    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
    0.5553   -1.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5553   -1.1106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1594   -2.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8741   -1.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5875   -2.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3022   -1.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0157   -2.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7304   -1.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4451   -2.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1585   -1.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8733   -2.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5880   -1.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3013   -2.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0160   -1.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7294   -2.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4442   -1.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1589   -2.3476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 30  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  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

HMDB0034088
     RDKit          3D
beta-Sitosterol palmitate
127130  0  0  0  0  0  0  0  0999 V2000
   13.8229   -2.2840    5.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4193   -0.9331    4.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1138   -1.0742    3.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7206    0.2905    2.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4150    0.1635    1.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0258    1.5203    0.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6933    1.5853   -0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5596    0.7215   -0.9903 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3034    1.1128   -0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1189    0.2657   -0.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8206    0.3942   -2.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4942    1.8011   -2.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2928    2.3637   -1.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457    1.5531   -2.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8436    2.1345   -1.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6238    1.3307   -1.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7328    0.3158   -2.4194 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3838    1.6071   -1.1641 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2314    0.8271   -1.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7804    1.7138   -2.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2011    1.3355   -1.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3501   -0.1462   -1.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9153   -0.7538   -3.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4670   -0.7050   -0.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6954   -1.9083   -0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7897   -2.7380   -0.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9063   -2.0588   -1.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7902   -0.5612   -1.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4358    0.0331   -0.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9587   -0.1228   -0.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3461   -1.4393   -1.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5566   -1.4021   -2.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4634   -2.1705   -0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8479   -1.7263   -0.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8395   -2.6795    0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1558   -0.3923   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0575   -0.4088    1.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4152    0.8353    2.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8749    1.2314    1.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2044    2.4848    2.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5111    2.0011    2.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2625    2.5861    0.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1963    1.6916    2.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2467   -3.6053   -0.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7706   -3.7116   -1.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1915   -2.3981   -0.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3275    0.1514   -0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9748   -3.0019    4.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0004   -2.6421    6.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7365   -2.2283    6.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2185   -0.1864    5.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4875   -0.5446    5.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9995   -1.4053    2.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2691   -1.7442    3.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8327    0.6728    3.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5498    1.0339    2.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6775   -0.6176    1.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3640   -0.1187    0.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9273    2.1848    1.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2336    1.9950    1.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4477    2.6424   -0.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6290    1.3565   -1.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8251   -0.3476   -0.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4413    0.8413   -2.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5023    0.9913    0.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1296    2.1949   -0.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2629    0.4874   -0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4052   -0.7906   -0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6800   -0.0161   -2.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9449   -0.2431   -2.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3064    1.8518   -3.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3554    2.4785   -2.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4538    2.5961   -0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0965    3.3648   -2.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1507    0.4986   -1.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8968    1.4968   -3.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0338    2.2765   -0.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6606    3.1414   -1.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5523   -0.0165   -2.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5963    1.7755   -3.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6294    2.7494   -1.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8613    1.8440   -2.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3892    1.7174   -0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2985   -1.6678   -2.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7957   -1.1078   -3.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3996   -0.0177   -3.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444   -2.3023    0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4326   -3.5995   -1.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2094   -3.2811    0.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9540   -2.4586   -2.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3401   -0.2130   -2.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2065   -0.5642    0.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2451    1.0940   -0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2975    0.7241   -1.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3999    0.0719    0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5027   -1.9375   -2.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7820   -1.9700   -3.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6884   -0.3647   -2.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2089   -2.1605    0.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1569   -1.6643   -1.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0713   -3.5370   -0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3435   -2.9513    0.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7692   -2.1004    0.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5452    0.3706   -0.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2150   -0.1625   -0.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8214   -1.1854    1.8256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0906   -0.7648    1.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4549    0.5475    3.2715 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0696    1.2772    0.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4918    0.4060    2.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8522    3.4119    2.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8423    2.4025    3.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3218    2.5772    2.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9948    2.8073    2.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1410    2.5734    0.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3199    2.2660    0.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0947    3.7007    0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9285    0.6390    2.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 02241211222D          

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M  END
> <DATABASE_ID>
HMDB0034088

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C45H80O2/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/h25,34-36,38-42H,8-24,26-33H2,1-7H3

> <INCHI_KEY>
IWTJDVBNIUPPPB-UHFFFAOYSA-N

> <FORMULA>
C45H80O2

> <MOLECULAR_WEIGHT>
653.1155

> <EXACT_MASS>
652.615831804

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
87.36506300118958

> <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 hexadecanoate

> <ALOGPS_LOGP>
10.56

> <JCHEM_LOGP>
14.765530694333336

> <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>
203.35750000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.92e-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 hexadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0034088
     RDKit          3D
beta-Sitosterol palmitate
127130  0  0  0  0  0  0  0  0999 V2000
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   -0.7804    1.7138   -2.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5111    2.0011    2.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.1963    1.6916    2.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2467   -3.6053   -0.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7706   -3.7116   -1.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1915   -2.3981   -0.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3275    0.1514   -0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9748   -3.0019    4.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0004   -2.6421    6.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7365   -2.2283    6.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2691   -1.7442    3.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5498    1.0339    2.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6775   -0.6176    1.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3640   -0.1187    0.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9273    2.1848    1.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2336    1.9950    1.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4477    2.6424   -0.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6290    1.3565   -1.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8251   -0.3476   -0.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4413    0.8413   -2.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5023    0.9913    0.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1296    2.1949   -0.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2629    0.4874   -0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4052   -0.7906   -0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6800   -0.0161   -2.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9449   -0.2431   -2.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3064    1.8518   -3.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3554    2.4785   -2.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4538    2.5961   -0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0965    3.3648   -2.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1507    0.4986   -1.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8968    1.4968   -3.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0338    2.2765   -0.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6606    3.1414   -1.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5523   -0.0165   -2.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5963    1.7755   -3.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6294    2.7494   -1.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2985   -1.6678   -2.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3996   -0.0177   -3.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444   -2.3023    0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4326   -3.5995   -1.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2094   -3.2811    0.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9540   -2.4586   -2.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3401   -0.2130   -2.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2065   -0.5642    0.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2451    1.0940   -0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2975    0.7241   -1.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.3435   -2.9513    0.9896 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7692   -2.1004    0.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5452    0.3706   -0.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2150   -0.1625   -0.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.4918    0.4060    2.3021 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8522    3.4119    2.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8423    2.4025    3.6600 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3218    2.5772    2.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9948    2.8073    2.7441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1410    2.5734    0.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3199    2.2660    0.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0947    3.7007    0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9285    0.6390    2.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4034    2.3830    2.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3220    1.9015    3.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8589   -3.7209   -1.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5656   -4.3583   -0.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5652   -3.8254   -2.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3097   -4.5600   -0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0997   -2.4180    0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6593    0.8573    0.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4404   -0.5712    0.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
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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      10.530   1.768   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.368   0.236   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.034   1.006   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.702   0.236   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.702  -1.303   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.034  -2.073   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.368  -1.303   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.833  -1.778   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.736  -0.534   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.833   0.711   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.220   3.264   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.308   2.176   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.814   2.496   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.902   1.408   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      16.390   1.806   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      16.788   3.292   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      15.700   4.382   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.034  -3.613   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.702  -4.382   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.368  -3.613   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.034  -4.382   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.702  -3.613   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.702  -2.073   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.034  -1.303   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.368  -2.073   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.368  -0.534   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      18.963   1.116   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.478   0.718   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      17.080  -0.770   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       1.037  -3.613   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       1.037  -2.073   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -0.298  -4.382   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.632  -3.613   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.963  -4.382   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -4.297  -3.613   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.629  -4.382   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.963  -3.613   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -8.298  -4.382   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -9.629  -3.613   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     -12.298  -3.613   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -13.629  -4.382   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -14.963  -3.613   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -16.295  -4.382   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -17.629  -3.613   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                                                            
CONECT    2    1    3    7   10                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   25                                                  
CONECT    6    5    7   18                                                  
CONECT    7    2    6    8                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    2    9   12                                                  
CONECT   11   12                                                            
CONECT   12   10   11   13                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   28                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18    6   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   30                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25    5   20   24   26                                             
CONECT   26   25                                                            
CONECT   27   28                                                            
CONECT   28   15   27   29                                                  
CONECT   29   28                                                            
CONECT   30   22   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    HMDB0034088
HETATM    1  C1  UNL     1      13.823  -2.284   5.444  1.00  0.00           C  
HETATM    2  C2  UNL     1      13.419  -0.933   4.882  1.00  0.00           C  
HETATM    3  C3  UNL     1      13.114  -1.074   3.388  1.00  0.00           C  
HETATM    4  C4  UNL     1      12.721   0.291   2.884  1.00  0.00           C  
HETATM    5  C5  UNL     1      12.415   0.164   1.391  1.00  0.00           C  
HETATM    6  C6  UNL     1      12.026   1.520   0.902  1.00  0.00           C  
HETATM    7  C7  UNL     1      11.693   1.585  -0.552  1.00  0.00           C  
HETATM    8  C8  UNL     1      10.560   0.722  -0.990  1.00  0.00           C  
HETATM    9  C9  UNL     1       9.303   1.113  -0.254  1.00  0.00           C  
HETATM   10  C10 UNL     1       8.119   0.266  -0.669  1.00  0.00           C  
HETATM   11  C11 UNL     1       7.821   0.394  -2.137  1.00  0.00           C  
HETATM   12  C12 UNL     1       7.494   1.801  -2.553  1.00  0.00           C  
HETATM   13  C13 UNL     1       6.293   2.364  -1.853  1.00  0.00           C  
HETATM   14  C14 UNL     1       5.046   1.553  -2.117  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.844   2.134  -1.398  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.624   1.331  -1.669  1.00  0.00           C  
HETATM   17  O1  UNL     1       2.733   0.316  -2.419  1.00  0.00           O  
HETATM   18  O2  UNL     1       1.384   1.607  -1.164  1.00  0.00           O  
HETATM   19  C17 UNL     1       0.231   0.827  -1.437  1.00  0.00           C  
HETATM   20  C18 UNL     1      -0.780   1.714  -2.112  1.00  0.00           C  
HETATM   21  C19 UNL     1      -2.201   1.335  -1.766  1.00  0.00           C  
HETATM   22  C20 UNL     1      -2.350  -0.146  -1.754  1.00  0.00           C  
HETATM   23  C21 UNL     1      -1.915  -0.754  -3.086  1.00  0.00           C  
HETATM   24  C22 UNL     1      -1.467  -0.705  -0.703  1.00  0.00           C  
HETATM   25  C23 UNL     1      -1.695  -1.908  -0.248  1.00  0.00           C  
HETATM   26  C24 UNL     1      -2.790  -2.738  -0.732  1.00  0.00           C  
HETATM   27  C25 UNL     1      -3.906  -2.059  -1.444  1.00  0.00           C  
HETATM   28  C26 UNL     1      -3.790  -0.561  -1.546  1.00  0.00           C  
HETATM   29  C27 UNL     1      -4.436   0.033  -0.342  1.00  0.00           C  
HETATM   30  C28 UNL     1      -5.959  -0.123  -0.538  1.00  0.00           C  
HETATM   31  C29 UNL     1      -6.346  -1.439  -1.095  1.00  0.00           C  
HETATM   32  C30 UNL     1      -6.557  -1.402  -2.600  1.00  0.00           C  
HETATM   33  C31 UNL     1      -7.463  -2.170  -0.415  1.00  0.00           C  
HETATM   34  C32 UNL     1      -8.848  -1.726  -0.689  1.00  0.00           C  
HETATM   35  C33 UNL     1      -9.839  -2.679   0.064  1.00  0.00           C  
HETATM   36  C34 UNL     1      -9.156  -0.392  -0.032  1.00  0.00           C  
HETATM   37  C35 UNL     1      -9.057  -0.409   1.452  1.00  0.00           C  
HETATM   38  C36 UNL     1      -9.415   0.835   2.173  1.00  0.00           C  
HETATM   39  C37 UNL     1     -10.875   1.231   1.891  1.00  0.00           C  
HETATM   40  C38 UNL     1     -11.204   2.485   2.629  1.00  0.00           C  
HETATM   41  C39 UNL     1      -8.511   2.001   2.096  1.00  0.00           C  
HETATM   42  C40 UNL     1      -8.263   2.586   0.751  1.00  0.00           C  
HETATM   43  C41 UNL     1      -7.196   1.692   2.779  1.00  0.00           C  
HETATM   44  C42 UNL     1      -7.247  -3.605  -0.946  1.00  0.00           C  
HETATM   45  C43 UNL     1      -5.771  -3.712  -1.215  1.00  0.00           C  
HETATM   46  C44 UNL     1      -5.191  -2.398  -0.756  1.00  0.00           C  
HETATM   47  C45 UNL     1      -0.327   0.151  -0.201  1.00  0.00           C  
HETATM   48  H1  UNL     1      13.975  -3.002   4.609  1.00  0.00           H  
HETATM   49  H2  UNL     1      13.000  -2.642   6.083  1.00  0.00           H  
HETATM   50  H3  UNL     1      14.737  -2.228   6.065  1.00  0.00           H  
HETATM   51  H4  UNL     1      14.218  -0.186   5.046  1.00  0.00           H  
HETATM   52  H5  UNL     1      12.487  -0.545   5.372  1.00  0.00           H  
HETATM   53  H6  UNL     1      13.999  -1.405   2.840  1.00  0.00           H  
HETATM   54  H7  UNL     1      12.269  -1.744   3.226  1.00  0.00           H  
HETATM   55  H8  UNL     1      11.833   0.673   3.410  1.00  0.00           H  
HETATM   56  H9  UNL     1      13.550   1.034   2.978  1.00  0.00           H  
HETATM   57  H10 UNL     1      11.677  -0.618   1.190  1.00  0.00           H  
HETATM   58  H11 UNL     1      13.364  -0.119   0.876  1.00  0.00           H  
HETATM   59  H12 UNL     1      12.927   2.185   1.047  1.00  0.00           H  
HETATM   60  H13 UNL     1      11.234   1.995   1.551  1.00  0.00           H  
HETATM   61  H14 UNL     1      11.448   2.642  -0.793  1.00  0.00           H  
HETATM   62  H15 UNL     1      12.629   1.357  -1.117  1.00  0.00           H  
HETATM   63  H16 UNL     1      10.825  -0.348  -0.745  1.00  0.00           H  
HETATM   64  H17 UNL     1      10.441   0.841  -2.084  1.00  0.00           H  
HETATM   65  H18 UNL     1       9.502   0.991   0.830  1.00  0.00           H  
HETATM   66  H19 UNL     1       9.130   2.195  -0.426  1.00  0.00           H  
HETATM   67  H20 UNL     1       7.263   0.487  -0.018  1.00  0.00           H  
HETATM   68  H21 UNL     1       8.405  -0.791  -0.482  1.00  0.00           H  
HETATM   69  H22 UNL     1       8.680  -0.016  -2.702  1.00  0.00           H  
HETATM   70  H23 UNL     1       6.945  -0.243  -2.375  1.00  0.00           H  
HETATM   71  H24 UNL     1       7.306   1.852  -3.645  1.00  0.00           H  
HETATM   72  H25 UNL     1       8.355   2.478  -2.351  1.00  0.00           H  
HETATM   73  H26 UNL     1       6.454   2.596  -0.787  1.00  0.00           H  
HETATM   74  H27 UNL     1       6.096   3.365  -2.341  1.00  0.00           H  
HETATM   75  H28 UNL     1       5.151   0.499  -1.735  1.00  0.00           H  
HETATM   76  H29 UNL     1       4.897   1.497  -3.196  1.00  0.00           H  
HETATM   77  H30 UNL     1       4.034   2.276  -0.328  1.00  0.00           H  
HETATM   78  H31 UNL     1       3.661   3.141  -1.825  1.00  0.00           H  
HETATM   79  H32 UNL     1       0.552  -0.016  -2.117  1.00  0.00           H  
HETATM   80  H33 UNL     1      -0.596   1.776  -3.187  1.00  0.00           H  
HETATM   81  H34 UNL     1      -0.629   2.749  -1.710  1.00  0.00           H  
HETATM   82  H35 UNL     1      -2.861   1.844  -2.498  1.00  0.00           H  
HETATM   83  H36 UNL     1      -2.389   1.717  -0.741  1.00  0.00           H  
HETATM   84  H37 UNL     1      -1.298  -1.668  -2.917  1.00  0.00           H  
HETATM   85  H38 UNL     1      -2.796  -1.108  -3.681  1.00  0.00           H  
HETATM   86  H39 UNL     1      -1.400  -0.018  -3.730  1.00  0.00           H  
HETATM   87  H40 UNL     1      -1.044  -2.302   0.518  1.00  0.00           H  
HETATM   88  H41 UNL     1      -2.433  -3.599  -1.365  1.00  0.00           H  
HETATM   89  H42 UNL     1      -3.209  -3.281   0.178  1.00  0.00           H  
HETATM   90  H43 UNL     1      -3.954  -2.459  -2.484  1.00  0.00           H  
HETATM   91  H44 UNL     1      -4.340  -0.213  -2.444  1.00  0.00           H  
HETATM   92  H45 UNL     1      -4.207  -0.564   0.569  1.00  0.00           H  
HETATM   93  H46 UNL     1      -4.245   1.094  -0.185  1.00  0.00           H  
HETATM   94  H47 UNL     1      -6.298   0.724  -1.215  1.00  0.00           H  
HETATM   95  H48 UNL     1      -6.400   0.072   0.442  1.00  0.00           H  
HETATM   96  H49 UNL     1      -7.503  -1.937  -2.818  1.00  0.00           H  
HETATM   97  H50 UNL     1      -5.782  -1.970  -3.162  1.00  0.00           H  
HETATM   98  H51 UNL     1      -6.688  -0.365  -2.976  1.00  0.00           H  
HETATM   99  H52 UNL     1      -7.209  -2.161   0.681  1.00  0.00           H  
HETATM  100  H53 UNL     1      -9.157  -1.664  -1.730  1.00  0.00           H  
HETATM  101  H54 UNL     1     -10.071  -3.537  -0.601  1.00  0.00           H  
HETATM  102  H55 UNL     1      -9.343  -2.951   0.990  1.00  0.00           H  
HETATM  103  H56 UNL     1     -10.769  -2.100   0.157  1.00  0.00           H  
HETATM  104  H57 UNL     1      -8.545   0.371  -0.534  1.00  0.00           H  
HETATM  105  H58 UNL     1     -10.215  -0.163  -0.374  1.00  0.00           H  
HETATM  106  H59 UNL     1      -9.821  -1.185   1.826  1.00  0.00           H  
HETATM  107  H60 UNL     1      -8.091  -0.765   1.805  1.00  0.00           H  
HETATM  108  H61 UNL     1      -9.455   0.548   3.272  1.00  0.00           H  
HETATM  109  H62 UNL     1     -11.070   1.277   0.808  1.00  0.00           H  
HETATM  110  H63 UNL     1     -11.492   0.406   2.302  1.00  0.00           H  
HETATM  111  H64 UNL     1     -10.852   3.412   2.138  1.00  0.00           H  
HETATM  112  H65 UNL     1     -10.842   2.402   3.660  1.00  0.00           H  
HETATM  113  H66 UNL     1     -12.322   2.577   2.668  1.00  0.00           H  
HETATM  114  H67 UNL     1      -8.995   2.807   2.744  1.00  0.00           H  
HETATM  115  H68 UNL     1      -9.141   2.573   0.072  1.00  0.00           H  
HETATM  116  H69 UNL     1      -7.320   2.266   0.271  1.00  0.00           H  
HETATM  117  H70 UNL     1      -8.095   3.701   0.923  1.00  0.00           H  
HETATM  118  H71 UNL     1      -6.929   0.639   2.698  1.00  0.00           H  
HETATM  119  H72 UNL     1      -6.403   2.383   2.428  1.00  0.00           H  
HETATM  120  H73 UNL     1      -7.322   1.902   3.861  1.00  0.00           H  
HETATM  121  H74 UNL     1      -7.859  -3.721  -1.852  1.00  0.00           H  
HETATM  122  H75 UNL     1      -7.566  -4.358  -0.219  1.00  0.00           H  
HETATM  123  H76 UNL     1      -5.565  -3.825  -2.319  1.00  0.00           H  
HETATM  124  H77 UNL     1      -5.310  -4.560  -0.672  1.00  0.00           H  
HETATM  125  H78 UNL     1      -5.100  -2.418   0.330  1.00  0.00           H  
HETATM  126  H79 UNL     1      -0.659   0.857   0.571  1.00  0.00           H  
HETATM  127  H80 UNL     1       0.440  -0.571   0.151  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  104  105
CONECT   37   38  106  107
CONECT   38   39   41  108
CONECT   39   40  109  110
CONECT   40  111  112  113
CONECT   41   42   43  114
CONECT   42  115  116  117
CONECT   43  118  119  120
CONECT   44   45  121  122
CONECT   45   46  123  124
CONECT   46  125
CONECT   47  126  127
END

HMDB0034088
     RDKit          3D
beta-Sitosterol palmitate
127130  0  0  0  0  0  0  0  0999 V2000
   13.8229   -2.2840    5.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4193   -0.9331    4.8821 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1138   -1.0742    3.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7206    0.2905    2.8840 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4150    0.1635    1.3910 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0258    1.5203    0.9018 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6933    1.5853   -0.5519 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5596    0.7215   -0.9903 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3034    1.1128   -0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1189    0.2657   -0.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8206    0.3942   -2.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4942    1.8011   -2.5534 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2928    2.3637   -1.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457    1.5531   -2.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8436    2.1345   -1.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6238    1.3307   -1.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7328    0.3158   -2.4194 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3838    1.6071   -1.1641 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2314    0.8271   -1.4365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7804    1.7138   -2.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2011    1.3355   -1.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3501   -0.1462   -1.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9153   -0.7538   -3.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4670   -0.7050   -0.7028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6954   -1.9083   -0.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7897   -2.7380   -0.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9063   -2.0588   -1.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7902   -0.5612   -1.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4358    0.0331   -0.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9587   -0.1228   -0.5381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3461   -1.4393   -1.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5566   -1.4021   -2.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4634   -2.1705   -0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8479   -1.7263   -0.6887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8395   -2.6795    0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1558   -0.3923   -0.0323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0575   -0.4088    1.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4152    0.8353    2.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8749    1.2314    1.8911 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2044    2.4848    2.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5111    2.0011    2.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2625    2.5861    0.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1963    1.6916    2.7791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2467   -3.6053   -0.9459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7706   -3.7116   -1.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1915   -2.3981   -0.7560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3275    0.1514   -0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9748   -3.0019    4.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0004   -2.6421    6.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7365   -2.2283    6.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2185   -0.1864    5.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4875   -0.5446    5.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9995   -1.4053    2.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2691   -1.7442    3.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8327    0.6728    3.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5498    1.0339    2.9782 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6775   -0.6176    1.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3640   -0.1187    0.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9273    2.1848    1.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2336    1.9950    1.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4477    2.6424   -0.7931 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6290    1.3565   -1.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8251   -0.3476   -0.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4413    0.8413   -2.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5023    0.9913    0.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1296    2.1949   -0.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2629    0.4874   -0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4052   -0.7906   -0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6800   -0.0161   -2.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9449   -0.2431   -2.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3064    1.8518   -3.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3554    2.4785   -2.3510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4538    2.5961   -0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0965    3.3648   -2.3413 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1507    0.4986   -1.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8968    1.4968   -3.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0338    2.2765   -0.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6606    3.1414   -1.8253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5523   -0.0165   -2.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5963    1.7755   -3.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6294    2.7494   -1.7099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8613    1.8440   -2.4982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3892    1.7174   -0.7406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2985   -1.6678   -2.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7957   -1.1078   -3.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3996   -0.0177   -3.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0444   -2.3023    0.5184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4326   -3.5995   -1.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2094   -3.2811    0.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9540   -2.4586   -2.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3401   -0.2130   -2.4440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2065   -0.5642    0.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2451    1.0940   -0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2975    0.7241   -1.2151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3999    0.0719    0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5027   -1.9375   -2.8175 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.3218    2.5772    2.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.4034    2.3830    2.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3220    1.9015    3.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8589   -3.7209   -1.8517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5656   -4.3583   -0.2186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5652   -3.8254   -2.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3097   -4.5600   -0.6715 H   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 palmitate	Generator
b-Sitosterol palmitic acid	Generator
beta-Sitosterol palmitic acid	Generator
Β-sitosterol palmitate	Generator
Β-sitosterol palmitic acid	Generator
14-(5-Ethyl-6-methylheptan-2-yl)-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl hexadecanoic acid	Generator
beta-Sitosterol palmitate	MeSH
Sitosterol palmitate	MeSH

Chemical Formula

C₄₅H₈₀O₂

Average Molecular Weight

653.1155

Monoisotopic Molecular Weight

652.615831804

IUPAC Name

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

Traditional Name

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

CAS Registry Number

2308-85-2

SMILES

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

InChI Identifier

InChI=1S/C45H80O2/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/h25,34-36,38-42H,8-24,26-33H2,1-7H3

InChI Key

IWTJDVBNIUPPPB-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

Not Available

Substituents

Not Available

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0034088)
Cell membrane (HMDB: HMDB0034088)

Cellular substructure

Extracellular (HMDB: HMDB0034088)
Membrane (HMDB: HMDB0034088)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0034088)

Source

Endogenous

Endogenous (HMDB: HMDB0034088)

Animal

Animal (HMDB: HMDB0034088)

Exogenous

Food

Food (HMDB: HMDB0034088)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0034088)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0034088)

Cellular process

Cell signaling (HMDB: HMDB0034088)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0034088)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0034088)

Nutrient

Nutrient (HMDB: HMDB0034088)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0034088)

Emulsifier (HMDB: HMDB0034088)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	89 °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	10.56	ALOGPS
logP	14.77	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	22	ChemAxon
Refractivity	203.36 m³·mol⁻¹	ChemAxon
Polarizability	87.37 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]+	259.381	31661259
DarkChem	[M-H]-	257.269	31661259
DeepCCS	[M+H]+	263.662	30932474
DeepCCS	[M-H]-	261.267	30932474
DeepCCS	[M-2H]-	294.151	30932474
DeepCCS	[M+Na]+	269.575	30932474
AllCCS	[M+H]+	264.2	32859911
AllCCS	[M+H-H2O]+	263.9	32859911
AllCCS	[M+NH4]+	264.4	32859911
AllCCS	[M+Na]+	264.5	32859911
AllCCS	[M-H]-	210.4	32859911
AllCCS	[M+Na-2H]-	216.6	32859911
AllCCS	[M+HCOO]-	223.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
beta-Sitosterol palmitate	CCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCC(CC)C(C)C	4380.5	Standard polar	33892256
beta-Sitosterol palmitate	CCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCC(CC)C(C)C	4777.2	Standard non polar	33892256
beta-Sitosterol palmitate	CCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCC(CC)C(C)C	4586.5	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 - beta-Sitosterol palmitate GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-3426139000-4376bbb13d387eb75fac	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 - beta-Sitosterol palmitate 10V, Positive-QTOF	splash10-0uds-1242219000-600af5841063d3a08b1a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Sitosterol palmitate 20V, Positive-QTOF	splash10-0002-9676321000-2f82586026eda7a19e47	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Sitosterol palmitate 40V, Positive-QTOF	splash10-0002-9825000000-e50b4dca2aa4bb42c29a	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Sitosterol palmitate 10V, Negative-QTOF	splash10-0udi-0021309000-774dd720d9c13e97f847	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Sitosterol palmitate 20V, Negative-QTOF	splash10-03di-0052904000-768ad95fc1531352eb38	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Sitosterol palmitate 40V, Negative-QTOF	splash10-03dm-5049500000-757f52a0d1042e354ae1	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Sitosterol palmitate 10V, Negative-QTOF	splash10-0udi-0020009000-6bde8f40014a9789ca7e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Sitosterol palmitate 20V, Negative-QTOF	splash10-0udi-0011209000-7f387c0dbdb24b77f98e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Sitosterol palmitate 40V, Negative-QTOF	splash10-0ly9-5531968000-66b18bdd27dc93afdf8a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Sitosterol palmitate 10V, Positive-QTOF	splash10-0gb9-6119025000-72e117d0dad674faf542	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Sitosterol palmitate 20V, Positive-QTOF	splash10-0536-9011001000-d3daa29392ccbe88c51e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - beta-Sitosterol palmitate 40V, Positive-QTOF	splash10-052f-9100100000-f3e5ad075d96f8890071	2021-09-23	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

FDB012348

KNApSAcK ID

C00033681

Chemspider ID

11273973

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13747834

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 palmitate (HMDB0034088)

MOL for HMDB0034088 (beta-Sitosterol palmitate)

3D MOL for HMDB0034088 (beta-Sitosterol palmitate)

3D SDF for HMDB0034088 (beta-Sitosterol palmitate)

3D-SDF for HMDB0034088 (beta-Sitosterol palmitate)

PDB for HMDB0034088 (beta-Sitosterol palmitate)

3D PDB for HMDB0034088 (beta-Sitosterol palmitate)

SMILES for HMDB0034088 (beta-Sitosterol palmitate)

INCHI for HMDB0034088 (beta-Sitosterol palmitate)

Structure for HMDB0034088 (beta-Sitosterol palmitate)

3D Structure for HMDB0034088 (beta-Sitosterol palmitate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra