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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 21:49:29 UTC

Update Date

2022-03-07 02:55:00 UTC

HMDB ID

HMDB0036660

Secondary Accession Numbers

HMDB36660

Metabolite Identification

Common Name

alpha-Amyrin palmitate

Description

alpha-Amyrin palmitate, also known as a-amyrin palmitic acid, belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units. Based on a literature review a small amount of articles have been published on alpha-Amyrin palmitate.

Structure

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


  Mrv0541 01101308482D          

 49 53  0  0  0  0            999 V2000
   -0.5647   -8.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2792   -9.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2792   -9.8671    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5647  -10.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498   -9.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498   -9.0421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8642   -8.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8642  -10.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5787   -9.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5787   -9.0421    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5787   -7.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8642   -7.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2932   -8.6296    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2932   -7.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0076   -7.3920    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0076   -9.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7221   -8.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7221   -7.8045    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7221   -6.1545    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0076   -6.5670    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4366   -7.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4366   -6.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5647  -11.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2792  -10.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1498   -8.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5787   -8.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2932   -9.4546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4366   -8.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7221   -5.3295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2931   -6.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0076   -8.2170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4251  -10.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7106   -9.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9962  -10.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2817   -9.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5672  -10.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8527   -9.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1383  -10.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4238   -9.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7093  -10.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9949   -9.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2804  -10.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5659   -9.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8515  -10.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1370   -9.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4225  -10.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7080   -9.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9936  -10.2796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7080   -9.0421    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  6  5  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 12  7  1  0  0  0  0
  7 10  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 13 16  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 15 18  1  0  0  0  0
 20 15  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  1  0  0  0  0
 19 22  1  0  0  0  0
  3 48  1  1  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  6 25  1  1  0  0  0
 10 26  1  1  0  0  0
 13 27  1  6  0  0  0
 18 28  1  1  0  0  0
 19 29  1  6  0  0  0
 20 30  1  1  0  0  0
 15 31  1  1  0  0  0
 32 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
 47 48  1  0  0  0  0
 47 49  2  0  0  0  0
M  END

HMDB0036660
     RDKit          3D
alpha-Amyrin palmitate
128132  0  0  0  0  0  0  0  0999 V2000
   15.5621    0.4923    0.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1743   -0.1159    0.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6979    0.3524   -0.7361 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3587   -0.2098   -1.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3117    0.2062   -0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1612    1.6740    0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    2.1540    1.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7503    1.9174    0.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1505    0.5723    0.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5966    0.8088    0.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9153   -0.5410    0.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4293   -0.3296    0.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6617   -1.6289    0.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9717   -2.4497   -0.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898   -1.8117   -1.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2893   -1.4487   -1.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0352   -0.9299   -3.0569 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211   -1.6022   -1.0620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0961   -1.2190   -1.4241 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8404   -2.5157   -1.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3159   -2.3818   -1.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7488   -1.7607   -0.1489 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4701   -2.8910    0.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9529   -0.5610    0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7920    0.7137    0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0493    0.5866    1.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8296   -0.6964    0.8414 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7597   -1.4221    2.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2409   -1.5043   -0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6371   -1.0410   -1.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9917   -0.4616   -1.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7553   -0.1189   -0.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1204    0.4574   -0.8796 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0136    1.8854   -1.2129 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9950    2.1240   -2.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0850    2.7904   -0.6925 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5583    3.7906    0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2997    2.1144   -0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8348    1.1036    0.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1029   -0.0148    0.1274 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.2928   -0.6831   -0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6432   -1.0203    1.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2289   -1.4672    1.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2706   -0.3418    0.6846 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5259    0.7593    1.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7391   -0.2224   -0.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9301    1.0672   -1.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3416    0.2596    0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4579    1.5598    0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2485   -0.0185    0.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8216    0.2770    1.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2132   -1.2205    0.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5244    0.2893    1.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6436    1.4665   -0.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3991   -0.0172   -1.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3563   -1.3189   -1.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9450    0.1634   -2.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977   -0.3643   -0.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6461   -0.1651    1.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1698    2.1019    0.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0133    2.1471   -0.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4949    1.8097    2.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3062    3.3065    1.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3230    2.4523    0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2587    2.4565    1.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3616   -0.1008    1.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3494    0.0175   -0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4151    1.4223    0.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3178    1.4205    1.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2870   -1.0562   -0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2679   -1.1148    1.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    0.3383    0.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1536    0.1867    1.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9057   -2.2615    1.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5978   -1.4280    0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2939   -3.3549   -0.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -2.9063   -0.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3344   -0.8810   -1.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9802   -2.4786   -2.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0085   -0.8014   -2.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7016   -2.8564   -2.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3547   -3.3176   -1.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6687   -1.8198   -2.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7582   -3.3967   -1.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6086   -3.4753    0.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1203   -2.5402    1.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3016   -3.6189    0.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6452   -0.7014    1.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9235    1.2143   -0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1318    1.4466    0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7576    0.7323    2.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6463    1.5032    0.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9690   -2.4809    2.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4924   -1.0056    2.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7871   -1.1547    2.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6980   -2.5383   -0.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6779   -1.9263   -2.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9806   -0.3121   -2.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3968   -0.3050   -2.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4514   -0.0280   -1.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0348    2.3656   -0.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3228    3.1582   -2.9295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6748    1.3763   -3.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9736    1.9673   -3.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4876    3.4667   -1.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5150    4.0654   -0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4512    3.3834    1.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1838    4.7153    0.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9528    1.7082   -0.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8610    2.9029    0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3168    1.5929    1.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7722    0.6749    1.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4811   -0.1718   -1.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1684   -0.7635    0.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9343   -1.7045   -0.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv0541 01101308482D          

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M  END
> <DATABASE_ID>
HMDB0036660

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@]12[C@@H](C)[C@H](C)CC[C@]1(C)CC[C@]1(C)C2=CCC2[C@@]3(C)CC[C@H](OC(=O)CCCCCCCCCCCCCCC)C(C)(C)C3CC[C@@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C46H80O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(47)48-39-28-30-44(7)37(42(39,4)5)27-31-46(9)38(44)25-24-36-41-35(3)34(2)26-29-43(41,6)32-33-45(36,46)8/h24,34-35,37-39,41H,10-23,25-33H2,1-9H3/t34-,35+,37?,38?,39+,41+,43-,44+,45-,46-/m1/s1

> <INCHI_KEY>
BHPGRVQWTLDDQX-YJUDZGFYSA-N

> <FORMULA>
C46H80O2

> <MOLECULAR_WEIGHT>
665.1262

> <EXACT_MASS>
664.615831804

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
88.37707075769896

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6aR,6bS,8aR,11R,12S,12aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl hexadecanoate

> <ALOGPS_LOGP>
10.70

> <JCHEM_LOGP>
14.311166713

> <ALOGPS_LOGS>
-7.81

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0427051849254685

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
205.5722

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.04e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6aR,6bS,8aR,11R,12S,12aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl hexadecanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036660
     RDKit          3D
alpha-Amyrin palmitate
128132  0  0  0  0  0  0  0  0999 V2000
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   10.1792    2.1540    1.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2706   -0.3418    0.6846 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5259    0.7593    1.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7391   -0.2224   -0.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9301    1.0672   -1.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3416    0.2596    0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4579    1.5598    0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2485   -0.0185    0.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
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   14.3991   -0.0172   -1.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3563   -1.3189   -1.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9450    0.1634   -2.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977   -0.3643   -0.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6461   -0.1651    1.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1698    2.1019    0.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0133    2.1471   -0.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4949    1.8097    2.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3062    3.3065    1.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3230    2.4523    0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2587    2.4565    1.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2870   -1.0562   -0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1536    0.1867    1.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9057   -2.2615    1.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9966   -2.9063   -0.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3344   -0.8810   -1.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9802   -2.4786   -2.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0085   -0.8014   -2.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7016   -2.8564   -2.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3547   -3.3176   -1.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6687   -1.8198   -2.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7582   -3.3967   -1.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6086   -3.4753    0.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1203   -2.5402    1.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3016   -3.6189    0.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6452   -0.7014    1.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9235    1.2143   -0.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1318    1.4466    0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7576    0.7323    2.1400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6463    1.5032    0.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9690   -2.4809    2.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4924   -1.0056    2.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7871   -1.1547    2.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6980   -2.5383   -0.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6779   -1.9263   -2.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9806   -0.3121   -2.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3968   -0.3050   -2.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4514   -0.0280   -1.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.9736    1.9673   -3.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.3168    1.5929    1.6448 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7722    0.6749    1.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4811   -0.1718   -1.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.9343   -1.7045   -0.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9035   -0.7350    2.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2244   -2.0027    1.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9869   -1.9417    2.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1176   -2.2676    0.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6809    0.9200    2.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7392    1.7384    1.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3716    0.5147    2.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0342    1.9538   -0.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0824    1.1817   -1.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6265    0.9292   -2.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4315   -0.4495    1.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3040    0.4006   -0.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0453    1.2347    0.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 10-JAN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-JAN-13         0                                  
HETATM    1  C   UNK     0      -1.054 -16.109   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.388 -16.879   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.388 -18.419   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.054 -19.189   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.280 -18.419   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.280 -16.879   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.613 -16.109   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.613 -19.189   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.947 -18.419   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.947 -16.879   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.947 -13.798   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.613 -14.568   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.281 -16.109   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.281 -14.568   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.614 -13.798   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.614 -16.879   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.948 -16.109   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.948 -14.568   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.948 -11.488   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.614 -12.258   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.282 -13.798   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.282 -12.258   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.054 -20.729   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.388 -19.959   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.280 -15.339   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.947 -15.339   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.281 -17.649   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.282 -15.338   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.948  -9.948   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.280 -11.488   0.000  0.00  0.00           C+0
HETATM   31  H   UNK     0       5.614 -15.338   0.000  0.00  0.00           H+0
HETATM   32  C   UNK     0     -25.060 -19.189   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -23.726 -18.419   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -22.393 -19.189   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -21.059 -18.419   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -19.725 -19.189   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -18.392 -18.419   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -17.058 -19.189   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -15.724 -18.419   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -14.391 -19.189   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -13.057 -18.419   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -11.723 -19.189   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -10.390 -18.419   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -9.056 -19.189   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -7.722 -18.419   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -6.389 -19.189   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -5.055 -18.419   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -3.721 -19.189   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      -5.055 -16.879   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   48                                                  
CONECT    4    3    5   23   24                                             
CONECT    5    4    6    8                                                  
CONECT    6    1    7    5   25                                             
CONECT    7    6   12   10                                                  
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    7   13   26                                             
CONECT   11   12   14                                                       
CONECT   12    7   11                                                       
CONECT   13   10   16   14   27                                             
CONECT   14   11   13   15                                                  
CONECT   15   14   18   20   31                                             
CONECT   16   13   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   21   15   28                                             
CONECT   19   20   22   29                                                  
CONECT   20   15   19   30                                                  
CONECT   21   18   22                                                       
CONECT   22   21   19                                                       
CONECT   23    4                                                            
CONECT   24    4                                                            
CONECT   25    6                                                            
CONECT   26   10                                                            
CONECT   27   13                                                            
CONECT   28   18                                                            
CONECT   29   19                                                            
CONECT   30   20                                                            
CONECT   31   15                                                            
CONECT   32   33                                                            
CONECT   33   32   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   48   49                                                  
CONECT   48    3   47                                                       
CONECT   49   47                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  106    0
END

COMPND    HMDB0036660
HETATM    1  C1  UNL     1      15.562   0.492   0.834  1.00  0.00           C  
HETATM    2  C2  UNL     1      14.174  -0.116   0.607  1.00  0.00           C  
HETATM    3  C3  UNL     1      13.698   0.352  -0.736  1.00  0.00           C  
HETATM    4  C4  UNL     1      12.359  -0.210  -1.044  1.00  0.00           C  
HETATM    5  C5  UNL     1      11.312   0.206  -0.007  1.00  0.00           C  
HETATM    6  C6  UNL     1      11.161   1.674   0.076  1.00  0.00           C  
HETATM    7  C7  UNL     1      10.179   2.154   1.063  1.00  0.00           C  
HETATM    8  C8  UNL     1       8.750   1.917   0.967  1.00  0.00           C  
HETATM    9  C9  UNL     1       8.151   0.572   0.936  1.00  0.00           C  
HETATM   10  C10 UNL     1       6.597   0.809   0.935  1.00  0.00           C  
HETATM   11  C11 UNL     1       5.915  -0.541   0.897  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.429  -0.330   0.887  1.00  0.00           C  
HETATM   13  C13 UNL     1       3.662  -1.629   0.840  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.972  -2.450  -0.361  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.690  -1.812  -1.675  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.289  -1.449  -1.915  1.00  0.00           C  
HETATM   17  O1  UNL     1       2.035  -0.930  -3.057  1.00  0.00           O  
HETATM   18  O2  UNL     1       1.221  -1.602  -1.062  1.00  0.00           O  
HETATM   19  C17 UNL     1      -0.096  -1.219  -1.424  1.00  0.00           C  
HETATM   20  C18 UNL     1      -0.840  -2.516  -1.629  1.00  0.00           C  
HETATM   21  C19 UNL     1      -2.316  -2.382  -1.479  1.00  0.00           C  
HETATM   22  C20 UNL     1      -2.749  -1.761  -0.149  1.00  0.00           C  
HETATM   23  C21 UNL     1      -2.470  -2.891   0.830  1.00  0.00           C  
HETATM   24  C22 UNL     1      -1.953  -0.561   0.212  1.00  0.00           C  
HETATM   25  C23 UNL     1      -2.792   0.714   0.277  1.00  0.00           C  
HETATM   26  C24 UNL     1      -4.049   0.587   1.057  1.00  0.00           C  
HETATM   27  C25 UNL     1      -4.830  -0.696   0.841  1.00  0.00           C  
HETATM   28  C26 UNL     1      -4.760  -1.422   2.200  1.00  0.00           C  
HETATM   29  C27 UNL     1      -4.241  -1.504  -0.255  1.00  0.00           C  
HETATM   30  C28 UNL     1      -4.637  -1.041  -1.616  1.00  0.00           C  
HETATM   31  C29 UNL     1      -5.992  -0.462  -1.677  1.00  0.00           C  
HETATM   32  C30 UNL     1      -6.755  -0.119  -0.679  1.00  0.00           C  
HETATM   33  C31 UNL     1      -8.120   0.457  -0.880  1.00  0.00           C  
HETATM   34  C32 UNL     1      -8.014   1.885  -1.213  1.00  0.00           C  
HETATM   35  C33 UNL     1      -7.995   2.124  -2.746  1.00  0.00           C  
HETATM   36  C34 UNL     1      -9.085   2.790  -0.693  1.00  0.00           C  
HETATM   37  C35 UNL     1      -8.558   3.791   0.324  1.00  0.00           C  
HETATM   38  C36 UNL     1     -10.300   2.114  -0.148  1.00  0.00           C  
HETATM   39  C37 UNL     1      -9.835   1.104   0.842  1.00  0.00           C  
HETATM   40  C38 UNL     1      -9.103  -0.015   0.127  1.00  0.00           C  
HETATM   41  C39 UNL     1     -10.293  -0.683  -0.619  1.00  0.00           C  
HETATM   42  C40 UNL     1      -8.643  -1.020   1.108  1.00  0.00           C  
HETATM   43  C41 UNL     1      -7.229  -1.467   1.104  1.00  0.00           C  
HETATM   44  C42 UNL     1      -6.271  -0.342   0.685  1.00  0.00           C  
HETATM   45  C43 UNL     1      -6.526   0.759   1.679  1.00  0.00           C  
HETATM   46  C44 UNL     1      -0.739  -0.222  -0.556  1.00  0.00           C  
HETATM   47  C45 UNL     1      -0.930   1.067  -1.391  1.00  0.00           C  
HETATM   48  C46 UNL     1       0.342   0.260   0.438  1.00  0.00           C  
HETATM   49  H1  UNL     1      15.458   1.560   0.611  1.00  0.00           H  
HETATM   50  H2  UNL     1      16.248  -0.019   0.108  1.00  0.00           H  
HETATM   51  H3  UNL     1      15.822   0.277   1.888  1.00  0.00           H  
HETATM   52  H4  UNL     1      14.213  -1.221   0.625  1.00  0.00           H  
HETATM   53  H5  UNL     1      13.524   0.289   1.414  1.00  0.00           H  
HETATM   54  H6  UNL     1      13.644   1.466  -0.800  1.00  0.00           H  
HETATM   55  H7  UNL     1      14.399  -0.017  -1.543  1.00  0.00           H  
HETATM   56  H8  UNL     1      12.356  -1.319  -1.145  1.00  0.00           H  
HETATM   57  H9  UNL     1      11.945   0.163  -2.023  1.00  0.00           H  
HETATM   58  H10 UNL     1      10.398  -0.364  -0.218  1.00  0.00           H  
HETATM   59  H11 UNL     1      11.646  -0.165   1.002  1.00  0.00           H  
HETATM   60  H12 UNL     1      12.170   2.102   0.386  1.00  0.00           H  
HETATM   61  H13 UNL     1      11.013   2.147  -0.939  1.00  0.00           H  
HETATM   62  H14 UNL     1      10.495   1.810   2.122  1.00  0.00           H  
HETATM   63  H15 UNL     1      10.306   3.307   1.138  1.00  0.00           H  
HETATM   64  H16 UNL     1       8.323   2.452   0.033  1.00  0.00           H  
HETATM   65  H17 UNL     1       8.259   2.456   1.844  1.00  0.00           H  
HETATM   66  H18 UNL     1       8.362  -0.101   1.768  1.00  0.00           H  
HETATM   67  H19 UNL     1       8.349   0.018  -0.019  1.00  0.00           H  
HETATM   68  H20 UNL     1       6.415   1.422   0.033  1.00  0.00           H  
HETATM   69  H21 UNL     1       6.318   1.420   1.812  1.00  0.00           H  
HETATM   70  H22 UNL     1       6.287  -1.056  -0.007  1.00  0.00           H  
HETATM   71  H23 UNL     1       6.268  -1.115   1.767  1.00  0.00           H  
HETATM   72  H24 UNL     1       4.157   0.338   0.053  1.00  0.00           H  
HETATM   73  H25 UNL     1       4.154   0.187   1.829  1.00  0.00           H  
HETATM   74  H26 UNL     1       3.906  -2.262   1.737  1.00  0.00           H  
HETATM   75  H27 UNL     1       2.598  -1.428   0.899  1.00  0.00           H  
HETATM   76  H28 UNL     1       3.294  -3.355  -0.300  1.00  0.00           H  
HETATM   77  H29 UNL     1       4.997  -2.906  -0.314  1.00  0.00           H  
HETATM   78  H30 UNL     1       4.334  -0.881  -1.718  1.00  0.00           H  
HETATM   79  H31 UNL     1       3.980  -2.479  -2.541  1.00  0.00           H  
HETATM   80  H32 UNL     1       0.009  -0.801  -2.476  1.00  0.00           H  
HETATM   81  H33 UNL     1      -0.702  -2.856  -2.705  1.00  0.00           H  
HETATM   82  H34 UNL     1      -0.355  -3.318  -1.064  1.00  0.00           H  
HETATM   83  H35 UNL     1      -2.669  -1.820  -2.360  1.00  0.00           H  
HETATM   84  H36 UNL     1      -2.758  -3.397  -1.578  1.00  0.00           H  
HETATM   85  H37 UNL     1      -1.609  -3.475   0.455  1.00  0.00           H  
HETATM   86  H38 UNL     1      -2.120  -2.540   1.816  1.00  0.00           H  
HETATM   87  H39 UNL     1      -3.302  -3.619   0.869  1.00  0.00           H  
HETATM   88  H40 UNL     1      -1.645  -0.701   1.296  1.00  0.00           H  
HETATM   89  H41 UNL     1      -2.923   1.214  -0.685  1.00  0.00           H  
HETATM   90  H42 UNL     1      -2.132   1.447   0.850  1.00  0.00           H  
HETATM   91  H43 UNL     1      -3.758   0.732   2.140  1.00  0.00           H  
HETATM   92  H44 UNL     1      -4.646   1.503   0.799  1.00  0.00           H  
HETATM   93  H45 UNL     1      -4.969  -2.481   2.138  1.00  0.00           H  
HETATM   94  H46 UNL     1      -5.492  -1.006   2.935  1.00  0.00           H  
HETATM   95  H47 UNL     1      -3.787  -1.155   2.713  1.00  0.00           H  
HETATM   96  H48 UNL     1      -4.698  -2.538  -0.146  1.00  0.00           H  
HETATM   97  H49 UNL     1      -4.678  -1.926  -2.322  1.00  0.00           H  
HETATM   98  H50 UNL     1      -3.981  -0.312  -2.106  1.00  0.00           H  
HETATM   99  H51 UNL     1      -6.397  -0.305  -2.689  1.00  0.00           H  
HETATM  100  H52 UNL     1      -8.451  -0.028  -1.865  1.00  0.00           H  
HETATM  101  H53 UNL     1      -7.035   2.366  -0.937  1.00  0.00           H  
HETATM  102  H54 UNL     1      -8.323   3.158  -2.930  1.00  0.00           H  
HETATM  103  H55 UNL     1      -8.675   1.376  -3.226  1.00  0.00           H  
HETATM  104  H56 UNL     1      -6.974   1.967  -3.147  1.00  0.00           H  
HETATM  105  H57 UNL     1      -9.488   3.467  -1.520  1.00  0.00           H  
HETATM  106  H58 UNL     1      -7.515   4.065  -0.014  1.00  0.00           H  
HETATM  107  H59 UNL     1      -8.451   3.383   1.337  1.00  0.00           H  
HETATM  108  H60 UNL     1      -9.184   4.715   0.304  1.00  0.00           H  
HETATM  109  H61 UNL     1     -10.953   1.708  -0.948  1.00  0.00           H  
HETATM  110  H62 UNL     1     -10.861   2.903   0.436  1.00  0.00           H  
HETATM  111  H63 UNL     1      -9.317   1.593   1.645  1.00  0.00           H  
HETATM  112  H64 UNL     1     -10.772   0.675   1.310  1.00  0.00           H  
HETATM  113  H65 UNL     1     -10.481  -0.172  -1.576  1.00  0.00           H  
HETATM  114  H66 UNL     1     -11.168  -0.763   0.041  1.00  0.00           H  
HETATM  115  H67 UNL     1      -9.934  -1.705  -0.877  1.00  0.00           H  
HETATM  116  H68 UNL     1      -8.903  -0.735   2.175  1.00  0.00           H  
HETATM  117  H69 UNL     1      -9.224  -2.003   1.035  1.00  0.00           H  
HETATM  118  H70 UNL     1      -6.987  -1.942   2.040  1.00  0.00           H  
HETATM  119  H71 UNL     1      -7.118  -2.268   0.313  1.00  0.00           H  
HETATM  120  H72 UNL     1      -5.681   0.920   2.411  1.00  0.00           H  
HETATM  121  H73 UNL     1      -6.739   1.738   1.279  1.00  0.00           H  
HETATM  122  H74 UNL     1      -7.372   0.515   2.391  1.00  0.00           H  
HETATM  123  H75 UNL     1      -1.034   1.954  -0.773  1.00  0.00           H  
HETATM  124  H76 UNL     1       0.082   1.182  -1.890  1.00  0.00           H  
HETATM  125  H77 UNL     1      -1.626   0.929  -2.213  1.00  0.00           H  
HETATM  126  H78 UNL     1       0.432  -0.450   1.287  1.00  0.00           H  
HETATM  127  H79 UNL     1       1.304   0.401  -0.054  1.00  0.00           H  
HETATM  128  H80 UNL     1       0.045   1.235   0.874  1.00  0.00           H  
CONECT    1    2   49   50   51
CONECT    2    3   52   53
CONECT    3    4   54   55
CONECT    4    5   56   57
CONECT    5    6   58   59
CONECT    6    7   60   61
CONECT    7    8   62   63
CONECT    8    9   64   65
CONECT    9   10   66   67
CONECT   10   11   68   69
CONECT   11   12   70   71
CONECT   12   13   72   73
CONECT   13   14   74   75
CONECT   14   15   76   77
CONECT   15   16   78   79
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   46   80
CONECT   20   21   81   82
CONECT   21   22   83   84
CONECT   22   23   24   29
CONECT   23   85   86   87
CONECT   24   25   46   88
CONECT   25   26   89   90
CONECT   26   27   91   92
CONECT   27   28   29   44
CONECT   28   93   94   95
CONECT   29   30   96
CONECT   30   31   97   98
CONECT   31   32   32   99
CONECT   32   33   44
CONECT   33   34   40  100
CONECT   34   35   36  101
CONECT   35  102  103  104
CONECT   36   37   38  105
CONECT   37  106  107  108
CONECT   38   39  109  110
CONECT   39   40  111  112
CONECT   40   41   42
CONECT   41  113  114  115
CONECT   42   43  116  117
CONECT   43   44  118  119
CONECT   44   45
CONECT   45  120  121  122
CONECT   46   47   48
CONECT   47  123  124  125
CONECT   48  126  127  128
END

HMDB0036660
     RDKit          3D
alpha-Amyrin palmitate
128132  0  0  0  0  0  0  0  0999 V2000
   15.5621    0.4923    0.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1743   -0.1159    0.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6979    0.3524   -0.7361 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3587   -0.2098   -1.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3117    0.2062   -0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1612    1.6740    0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1792    2.1540    1.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7503    1.9174    0.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1505    0.5723    0.9356 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5966    0.8088    0.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9153   -0.5410    0.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4293   -0.3296    0.8870 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6617   -1.6289    0.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9717   -2.4497   -0.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6898   -1.8117   -1.6749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2893   -1.4487   -1.9151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0352   -0.9299   -3.0569 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2211   -1.6022   -1.0620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0961   -1.2190   -1.4241 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8404   -2.5157   -1.6290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3159   -2.3818   -1.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7488   -1.7607   -0.1489 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4701   -2.8910    0.8296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9529   -0.5610    0.2117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7920    0.7137    0.2769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0493    0.5866    1.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8296   -0.6964    0.8414 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.7597   -1.4221    2.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2409   -1.5043   -0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6371   -1.0410   -1.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9917   -0.4616   -1.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7553   -0.1189   -0.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1204    0.4574   -0.8796 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.0136    1.8854   -1.2129 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.9950    2.1240   -2.7461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0850    2.7904   -0.6925 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.5583    3.7906    0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2997    2.1144   -0.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8348    1.1036    0.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1029   -0.0148    0.1274 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.2928   -0.6831   -0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6432   -1.0203    1.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2289   -1.4672    1.1039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2706   -0.3418    0.6846 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.5259    0.7593    1.6787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7391   -0.2224   -0.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9301    1.0672   -1.3912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3416    0.2596    0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4579    1.5598    0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2485   -0.0185    0.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8216    0.2770    1.8881 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2132   -1.2205    0.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5244    0.2893    1.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6436    1.4665   -0.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3991   -0.0172   -1.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3563   -1.3189   -1.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9450    0.1634   -2.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3977   -0.3643   -0.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6461   -0.1651    1.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1698    2.1019    0.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0133    2.1471   -0.9390 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4949    1.8097    2.1225 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3062    3.3065    1.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3230    2.4523    0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2587    2.4565    1.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3616   -0.1008    1.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3494    0.0175   -0.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4151    1.4223    0.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3178    1.4205    1.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2870   -1.0562   -0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2679   -1.1148    1.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    0.3383    0.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1536    0.1867    1.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9057   -2.2615    1.7370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5978   -1.4280    0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2939   -3.3549   -0.3004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -2.9063   -0.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3344   -0.8810   -1.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9802   -2.4786   -2.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0085   -0.8014   -2.4757 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3968   -0.3050   -2.6886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4514   -0.0280   -1.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0348    2.3656   -0.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.6748    1.3763   -3.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.8610    2.9029    0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.7722    0.6749    1.3098 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4811   -0.1718   -1.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1684   -0.7635    0.0408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9343   -1.7045   -0.8774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9035   -0.7350    2.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2244   -2.0027    1.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9869   -1.9417    2.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1176   -2.2676    0.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6809    0.9200    2.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7392    1.7384    1.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3716    0.5147    2.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0342    1.9538   -0.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0824    1.1817   -1.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6265    0.9292   -2.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4315   -0.4495    1.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3040    0.4006   -0.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0453    1.2347    0.8743 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
a-Amyrin palmitate	Generator
a-Amyrin palmitic acid	Generator
alpha-Amyrin palmitic acid	Generator
Α-amyrin palmitate	Generator
Α-amyrin palmitic acid	Generator
3-Hexadecanoate(3beta)-urs-12-en-3-ol	HMDB
alpha-Amyryl hexadecanoate	HMDB
Urs-12-en-3beta-ol palmitate	HMDB
(3S,6AR,6BS,8ar,11R,12S,12ar,14BR)-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl hexadecanoic acid	Generator
alpha-Amyrin palmitate	MeSH

Chemical Formula

C₄₆H₈₀O₂

Average Molecular Weight

665.1262

Monoisotopic Molecular Weight

664.615831804

IUPAC Name

(3S,6aR,6bS,8aR,11R,12S,12aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,14,14a,14b-icosahydropicen-3-yl hexadecanoate

Traditional Name

(3S,6aR,6bS,8aR,11R,12S,12aR,14bR)-4,4,6a,6b,8a,11,12,14b-octamethyl-2,3,4a,5,6,7,8,9,10,11,12,12a,14,14a-tetradecahydro-1H-picen-3-yl hexadecanoate

CAS Registry Number

22255-10-3

SMILES

[H][C@@]12[C@@H](C)[C@H](C)CC[C@]1(C)CC[C@]1(C)C2=CCC2[C@@]3(C)CC[C@H](OC(=O)CCCCCCCCCCCCCCC)C(C)(C)C3CC[C@@]12C

InChI Identifier

InChI=1S/C46H80O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(47)48-39-28-30-44(7)37(42(39,4)5)27-31-46(9)38(44)25-24-36-41-35(3)34(2)26-29-43(41,6)32-33-45(36,46)8/h24,34-35,37-39,41H,10-23,25-33H2,1-9H3/t34-,35+,37?,38?,39+,41+,43-,44+,45-,46-/m1/s1

InChI Key

BHPGRVQWTLDDQX-YJUDZGFYSA-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
Fatty acid ester
Fatty acyl
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cytoplasm (HMDB: HMDB0036660)
Cell membrane (HMDB: HMDB0036660)

Cellular substructure

Extracellular (HMDB: HMDB0036660)
Membrane (HMDB: HMDB0036660)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036660)

Source

Endogenous

Endogenous (HMDB: HMDB0036660)

Plant

Plant (HMDB: HMDB0036660)

Animal

Animal (HMDB: HMDB0036660)

Exogenous

Food

Food (HMDB: HMDB0036660)

Fruit

Berry

Black elderberry (FooDB: FOOD00166)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0036660)

Biochemical process

Fatty acid metabolism (HMDB: HMDB0036660)

Cellular process

Cell signaling (HMDB: HMDB0036660)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0036660)

Role

Biological role

Nutrient

Nutrient (HMDB: HMDB0036660)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036660)

Food and nutrition

Food additive

Flavoring agent

Flavoring agent (HMDB: HMDB0036660)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	73 - 74 °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	1.0e-05 g/L	ALOGPS
logP	10.7	ALOGPS
logP	14.31	ChemAxon
logS	-7.8	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	16	ChemAxon
Refractivity	205.57 m³·mol⁻¹	ChemAxon
Polarizability	88.38 Å³	ChemAxon
Number of Rings	5	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
DeepCCS	[M-2H]-	297.485	30932474
DeepCCS	[M+Na]+	271.475	30932474
AllCCS	[M+H]+	280.7	32859911
AllCCS	[M+H-H2O]+	280.2	32859911
AllCCS	[M+NH4]+	281.1	32859911
AllCCS	[M+Na]+	281.2	32859911
AllCCS	[M-H]-	205.2	32859911
AllCCS	[M+Na-2H]-	211.4	32859911
AllCCS	[M+HCOO]-	218.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
alpha-Amyrin palmitate	[H][C@@]12[C@@H](C)[C@H](C)CC[C@]1(C)CC[C@]1(C)C2=CCC2[C@@]3(C)CC[C@H](OC(=O)CCCCCCCCCCCCCCC)C(C)(C)C3CC[C@@]12C	4166.0	Standard polar	33892256
alpha-Amyrin palmitate	[H][C@@]12[C@@H](C)[C@H](C)CC[C@]1(C)CC[C@]1(C)C2=CCC2[C@@]3(C)CC[C@H](OC(=O)CCCCCCCCCCCCCCC)C(C)(C)C3CC[C@@]12C	4904.8	Standard non polar	33892256
alpha-Amyrin palmitate	[H][C@@]12[C@@H](C)[C@H](C)CC[C@]1(C)CC[C@]1(C)C2=CCC2[C@@]3(C)CC[C@H](OC(=O)CCCCCCCCCCCCCCC)C(C)(C)C3CC[C@@]12C	4902.8	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 - alpha-Amyrin palmitate GC-MS (Non-derivatized) - 70eV, Positive	splash10-000j-0023219000-ac8cf6f294fb914d5c00	2017-11-06	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 - alpha-Amyrin palmitate 10V, Positive-QTOF	splash10-014i-0140509000-869cf9beb2fd6a439931	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Amyrin palmitate 20V, Positive-QTOF	splash10-0a6r-1443903000-c90776eea93caca9b6a8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Amyrin palmitate 40V, Positive-QTOF	splash10-052b-5819205000-915717703bf4c87fff8c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Amyrin palmitate 10V, Negative-QTOF	splash10-03di-0020509000-141383ee9485196bf5e0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Amyrin palmitate 20V, Negative-QTOF	splash10-01t9-0040903000-e113190f656b41d7eb80	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Amyrin palmitate 40V, Negative-QTOF	splash10-0a4l-2021900000-444cd3426a50007642d6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Amyrin palmitate 10V, Negative-QTOF	splash10-03di-0000009000-22979524ae5f942856d7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Amyrin palmitate 20V, Negative-QTOF	splash10-000i-1090104000-5f669acec11a62485d00	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Amyrin palmitate 40V, Negative-QTOF	splash10-03di-3520519000-8e84788e06d7cd6d8093	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Amyrin palmitate 10V, Positive-QTOF	splash10-0aor-4011918000-6d949c16470678f3329a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Amyrin palmitate 20V, Positive-QTOF	splash10-0a4i-9461104000-47fa833ae8c3e50ce61b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - alpha-Amyrin palmitate 40V, Positive-QTOF	splash10-0a4l-9430000000-02f50d91cf7cd63f0142	2021-09-22	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

FDB015587

KNApSAcK ID

C00045220

Chemspider ID

35014183

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131752026

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

Kweifio-Okai G, Bird D, Eu P, Carroll AR, Ambrose R, Field B: Effect of alpha-amyrin palmitate on adjuvant arthritis. Drugs Exp Clin Res. 1994;20(1):1-5. [PubMed:7924889 ]
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 alpha-Amyrin palmitate (HMDB0036660)

MOL for HMDB0036660 (alpha-Amyrin palmitate)

3D MOL for HMDB0036660 (alpha-Amyrin palmitate)

3D SDF for HMDB0036660 (alpha-Amyrin palmitate)

3D-SDF for HMDB0036660 (alpha-Amyrin palmitate)

PDB for HMDB0036660 (alpha-Amyrin palmitate)

3D PDB for HMDB0036660 (alpha-Amyrin palmitate)

SMILES for HMDB0036660 (alpha-Amyrin palmitate)

INCHI for HMDB0036660 (alpha-Amyrin palmitate)

Structure for HMDB0036660 (alpha-Amyrin palmitate)

3D Structure for HMDB0036660 (alpha-Amyrin palmitate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra