Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 22:12:28 UTC

Update Date

2022-03-07 02:55:08 UTC

HMDB ID

HMDB0036967

Secondary Accession Numbers

HMDB36967

Metabolite Identification

Common Name

3-Hexadecanoyloleanolic acid

Description

3-Hexadecanoyloleanolic 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 3-Hexadecanoyloleanolic acid.

Structure

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


  Mrv0541 05061309292D          

 50 54  0  0  0  0            999 V2000
    4.0851   11.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8768   -3.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8162   -3.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5899    2.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5293    2.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7741   -0.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9175    0.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1690   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3706   10.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3706   10.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6562    9.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6561    8.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9417    8.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9417    7.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2272    7.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2272    6.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5128    6.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5127    5.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2017    4.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2018    3.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9162    3.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9162    2.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2030   -1.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4886   -0.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4886    1.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3452    0.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0596   -0.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2031    1.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0609   -2.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6320    0.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0609   -1.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3465   -0.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6320   -2.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9175   -0.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6320   -1.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7741    1.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4885   -0.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3451    1.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6307    2.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0609   -0.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3465   -2.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0596    1.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7741    0.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9175   -0.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2030    0.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3464   -0.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3452    2.7219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0609    0.2469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7754   -0.9906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6307    1.4845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 24 23  1  0  0  0  0
 27 26  1  0  0  0  0
 28 25  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 34 23  2  0  0  0  0
 35 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 25  1  0  0  0  0
 37 24  1  0  0  0  0
 38 26  1  0  0  0  0
 39 22  1  0  0  0  0
 41  2  1  0  0  0  0
 41  3  1  0  0  0  0
 41 29  1  0  0  0  0
 41 33  1  0  0  0  0
 42  4  1  0  0  0  0
 42  5  1  0  0  0  0
 42 36  1  0  0  0  0
 42 38  1  0  0  0  0
 43  6  1  0  0  0  0
 43 27  1  0  0  0  0
 43 36  1  0  0  0  0
 43 37  1  0  0  0  0
 44  7  1  0  0  0  0
 44 30  1  0  0  0  0
 44 34  1  0  0  0  0
 45  8  1  0  0  0  0
 45 28  1  0  0  0  0
 45 37  1  0  0  0  0
 45 44  1  0  0  0  0
 46 31  1  0  0  0  0
 46 32  1  0  0  0  0
 46 35  1  0  0  0  0
 46 40  1  0  0  0  0
 47 39  2  0  0  0  0
 48 40  2  0  0  0  0
 49 40  1  0  0  0  0
 50 38  1  0  0  0  0
 50 39  1  0  0  0  0
M  END

HMDB0036967
     RDKit          3D
3-Hexadecanoyloleanolic acid
128132  0  0  0  0  0  0  0  0999 V2000
   14.5349    3.6385    0.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0486    3.3165    1.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8745    1.9136    0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4250    1.4595    0.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3767    0.0352    0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8876   -0.4243    0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8750   -1.8141   -0.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6074   -2.5225   -0.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5021   -2.0862   -1.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9012   -0.7385   -1.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6636   -0.6187   -1.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3989   -1.2106   -1.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0896   -2.5871   -1.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5139   -3.1259    0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8767   -2.3498    1.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170   -2.4703    1.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8290   -3.5721    1.4376 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5686   -1.4566    0.8006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1597   -1.5839    0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5245   -0.6683    1.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9728   -0.9572    1.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6231   -1.2862    0.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7897   -2.8096    0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7738   -0.9682   -0.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0169    0.4733   -1.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3733    0.4986   -1.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4102   -0.0177   -0.8634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2077   -1.0579   -1.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9354   -0.5640    0.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0617   -1.3332    1.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2154   -0.4116    1.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3823    0.6759    0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5726    1.5547    0.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4648    0.9994    1.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7334    1.7956    1.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7421    0.8975    2.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5069    3.0009    2.8751 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3295    2.2279    0.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3448    2.8567   -0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2619    1.7997   -0.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8840    0.6324   -1.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7951   -0.4975   -0.6385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5991    0.6975   -2.3597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2748    2.4599   -1.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1235    1.5527   -1.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3872    1.0879   -0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6866    2.3007    0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3108   -1.2237   -0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4734    0.0398   -0.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1444   -2.3058   -1.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0900    3.1027    1.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9039    3.2768   -0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7113    4.7144    1.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6742    3.4548    2.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5321    3.9996    0.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2772    1.8110   -0.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4552    1.1893    1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9844    1.5049    1.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8497    2.1430   -0.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9715   -0.6388    0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7599   -0.0406   -0.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3587    0.3432   -0.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5552   -0.3352    1.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2253   -1.7455   -1.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7032   -2.4290    0.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8583   -3.6352   -0.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1989   -2.6654    0.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9949   -2.0550   -2.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7857   -2.9025   -1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7768   -0.3958   -0.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6704   -0.0152   -1.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4966    0.5247   -2.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9427   -0.8172   -3.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8659   -0.4774   -0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7100   -1.0012   -2.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5376   -3.2646   -2.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9816   -2.8214   -1.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5386   -3.3549    0.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9805   -4.1438    0.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2466   -2.8653    2.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2207   -1.3205    1.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0400   -2.6347    1.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0987   -0.8695    2.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3619    0.3853    1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4633   -0.0667    2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1419   -1.7851    2.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6667   -3.2283    1.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9659   -3.3075   -0.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7736   -3.1547    0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1512   -1.5853   -1.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3076    0.8001   -1.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9469    1.0675   -0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2409   -0.1546   -2.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5228    1.5225   -2.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2377   -1.1740   -1.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7292   -2.0441   -1.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2135   -0.7550   -2.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8111    0.3444    1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7938   -1.7707    2.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4798   -2.1296    0.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9594   -0.6602    2.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1612    2.5605    1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7313   -0.0505    1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9267    0.9947    2.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7098    0.8497    2.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9554    1.2074    3.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3778   -0.1594    2.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0500    2.6221    3.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5035    3.3954    3.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8803    3.7707    2.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1360    2.9570    0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8228    1.3780    0.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8457    3.1531   -1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8155    3.7083    0.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5166    0.3200   -2.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8035    2.6113   -2.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0343    3.4538   -1.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5275    0.7160   -2.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4414    2.1176   -2.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5121    2.2254    1.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7644    2.5851   -0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3805    3.1593   -0.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1122    0.9314   -0.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5230   -0.1145   -0.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6011    0.1219   -2.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9165   -1.9060   -2.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7057   -2.6707   -2.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6334   -3.1301   -0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 40 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 24 48  1  0
 48 49  1  0
 48 50  1  0
 48 19  1  0
 29 22  1  0
 46 32  1  0
 46 27  1  0
 40 33  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  0
  2 55  1  0
  3 56  1  0
  3 57  1  0
  4 58  1  0
  4 59  1  0
  5 60  1  0
  5 61  1  0
  6 62  1  0
  6 63  1  0
  7 64  1  0
  7 65  1  0
  8 66  1  0
  8 67  1  0
  9 68  1  0
  9 69  1  0
 10 70  1  0
 10 71  1  0
 11 72  1  0
 11 73  1  0
 12 74  1  0
 12 75  1  0
 13 76  1  0
 13 77  1  0
 14 78  1  0
 14 79  1  0
 15 80  1  0
 15 81  1  0
 19 82  1  0
 20 83  1  0
 20 84  1  0
 21 85  1  0
 21 86  1  0
 23 87  1  0
 23 88  1  0
 23 89  1  0
 24 90  1  0
 25 91  1  0
 25 92  1  0
 26 93  1  0
 26 94  1  0
 28 95  1  0
 28 96  1  0
 28 97  1  0
 29 98  1  0
 30 99  1  0
 30100  1  0
 31101  1  0
 33102  1  0
 34103  1  0
 34104  1  0
 36105  1  0
 36106  1  0
 36107  1  0
 37108  1  0
 37109  1  0
 37110  1  0
 38111  1  0
 38112  1  0
 39113  1  0
 39114  1  0
 43115  1  0
 44116  1  0
 44117  1  0
 45118  1  0
 45119  1  0
 47120  1  0
 47121  1  0
 47122  1  0
 49123  1  0
 49124  1  0
 49125  1  0
 50126  1  0
 50127  1  0
 50128  1  0
M  END


  Mrv0541 05061309292D          

 50 54  0  0  0  0            999 V2000
    4.0851   11.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8768   -3.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8162   -3.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5899    2.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5293    2.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7741   -0.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9175    0.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1690   -0.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3706   10.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3706   10.1469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6562    9.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6561    8.9094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9417    8.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9417    7.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2272    7.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2272    6.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5128    6.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5127    5.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2017    4.7844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2018    3.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9162    3.5470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9162    2.7219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2030   -1.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4886   -0.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4886    1.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3452    0.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0596   -0.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2031    1.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0609   -2.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6320    0.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0609   -1.4031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3465   -0.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6320   -2.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9175   -0.9906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6320   -1.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7741    1.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4885   -0.1655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3451    1.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6307    2.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0609   -0.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3465   -2.6406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0596    1.4845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7741    0.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9175   -0.1656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2030    0.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3464   -0.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3452    2.7219    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0609    0.2469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7754   -0.9906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6307    1.4845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 24 23  1  0  0  0  0
 27 26  1  0  0  0  0
 28 25  1  0  0  0  0
 31 29  1  0  0  0  0
 32 30  1  0  0  0  0
 34 23  2  0  0  0  0
 35 33  1  0  0  0  0
 35 34  1  0  0  0  0
 36 25  1  0  0  0  0
 37 24  1  0  0  0  0
 38 26  1  0  0  0  0
 39 22  1  0  0  0  0
 41  2  1  0  0  0  0
 41  3  1  0  0  0  0
 41 29  1  0  0  0  0
 41 33  1  0  0  0  0
 42  4  1  0  0  0  0
 42  5  1  0  0  0  0
 42 36  1  0  0  0  0
 42 38  1  0  0  0  0
 43  6  1  0  0  0  0
 43 27  1  0  0  0  0
 43 36  1  0  0  0  0
 43 37  1  0  0  0  0
 44  7  1  0  0  0  0
 44 30  1  0  0  0  0
 44 34  1  0  0  0  0
 45  8  1  0  0  0  0
 45 28  1  0  0  0  0
 45 37  1  0  0  0  0
 45 44  1  0  0  0  0
 46 31  1  0  0  0  0
 46 32  1  0  0  0  0
 46 35  1  0  0  0  0
 46 40  1  0  0  0  0
 47 39  2  0  0  0  0
 48 40  2  0  0  0  0
 49 40  1  0  0  0  0
 50 38  1  0  0  0  0
 50 39  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036967

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(CCC32C)C(O)=O)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C46H78O4/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-39(47)50-38-26-27-43(6)36(42(38,4)5)25-28-45(8)37(43)24-23-34-35-33-41(2,3)29-31-46(35,40(48)49)32-30-44(34,45)7/h23,35-38H,9-22,24-33H2,1-8H3,(H,48,49)

> <INCHI_KEY>
WAESUNHGNAUFBW-UHFFFAOYSA-N

> <FORMULA>
C46H78O4

> <MOLECULAR_WEIGHT>
695.1091

> <EXACT_MASS>
694.590010984

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
89.61642733789193

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-(hexadecanoyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
10.34

> <JCHEM_LOGP>
13.515887335666665

> <ALOGPS_LOGS>
-7.67

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.744259192580891

> <JCHEM_PKA_STRONGEST_BASIC>
-7.042705184926177

> <JCHEM_POLAR_SURFACE_AREA>
63.60000000000001

> <JCHEM_REFRACTIVITY>
207.2159

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.50e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-(hexadecanoyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0036967
     RDKit          3D
3-Hexadecanoyloleanolic acid
128132  0  0  0  0  0  0  0  0999 V2000
   14.5349    3.6385    0.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0486    3.3165    1.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8745    1.9136    0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4250    1.4595    0.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3767    0.0352    0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8876   -0.4243    0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8750   -1.8141   -0.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6074   -2.5225   -0.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5021   -2.0862   -1.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9012   -0.7385   -1.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6636   -0.6187   -1.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3989   -1.2106   -1.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0896   -2.5871   -1.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5139   -3.1259    0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8767   -2.3498    1.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170   -2.4703    1.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8290   -3.5721    1.4376 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5686   -1.4566    0.8006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1597   -1.5839    0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5245   -0.6683    1.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9728   -0.9572    1.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6231   -1.2862    0.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7897   -2.8096    0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7738   -0.9682   -0.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0169    0.4733   -1.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3733    0.4986   -1.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4102   -0.0177   -0.8634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2077   -1.0579   -1.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9354   -0.5640    0.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0617   -1.3332    1.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2154   -0.4116    1.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3823    0.6759    0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5726    1.5547    0.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4648    0.9994    1.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7334    1.7956    1.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7421    0.8975    2.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5069    3.0009    2.8751 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3295    2.2279    0.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3448    2.8567   -0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2619    1.7997   -0.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8840    0.6324   -1.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7951   -0.4975   -0.6385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5991    0.6975   -2.3597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2748    2.4599   -1.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1235    1.5527   -1.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3872    1.0879   -0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6866    2.3007    0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3108   -1.2237   -0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4734    0.0398   -0.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1444   -2.3058   -1.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0900    3.1027    1.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9039    3.2768   -0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7113    4.7144    1.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6742    3.4548    2.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5321    3.9996    0.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2772    1.8110   -0.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4552    1.1893    1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9844    1.5049    1.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8497    2.1430   -0.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9715   -0.6388    0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7599   -0.0406   -0.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3587    0.3432   -0.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5552   -0.3352    1.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2253   -1.7455   -1.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7032   -2.4290    0.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8583   -3.6352   -0.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1989   -2.6654    0.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9949   -2.0550   -2.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7857   -2.9025   -1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7768   -0.3958   -0.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6704   -0.0152   -1.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4966    0.5247   -2.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9427   -0.8172   -3.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8659   -0.4774   -0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7100   -1.0012   -2.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5376   -3.2646   -2.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9816   -2.8214   -1.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5386   -3.3549    0.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9805   -4.1438    0.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2466   -2.8653    2.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2207   -1.3205    1.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0400   -2.6347    1.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0987   -0.8695    2.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3619    0.3853    1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4633   -0.0667    2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1419   -1.7851    2.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6667   -3.2283    1.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9659   -3.3075   -0.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7736   -3.1547    0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1512   -1.5853   -1.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3076    0.8001   -1.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9469    1.0675   -0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2409   -0.1546   -2.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5228    1.5225   -2.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2377   -1.1740   -1.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7292   -2.0441   -1.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2135   -0.7550   -2.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8111    0.3444    1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7938   -1.7707    2.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4798   -2.1296    0.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9594   -0.6602    2.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1612    2.5605    1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7313   -0.0505    1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9267    0.9947    2.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7098    0.8497    2.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9554    1.2074    3.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3778   -0.1594    2.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0500    2.6221    3.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5035    3.3954    3.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8803    3.7707    2.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1360    2.9570    0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8228    1.3780    0.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8457    3.1531   -1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8155    3.7083    0.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5166    0.3200   -2.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8035    2.6113   -2.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0343    3.4538   -1.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5275    0.7160   -2.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4414    2.1176   -2.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5121    2.2254    1.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7644    2.5851   -0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3805    3.1593   -0.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1122    0.9314   -0.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5230   -0.1145   -0.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6011    0.1219   -2.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9165   -1.9060   -2.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7057   -2.6707   -2.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6334   -3.1301   -0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 40 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 24 48  1  0
 48 49  1  0
 48 50  1  0
 48 19  1  0
 29 22  1  0
 46 32  1  0
 46 27  1  0
 40 33  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  0
  2 55  1  0
  3 56  1  0
  3 57  1  0
  4 58  1  0
  4 59  1  0
  5 60  1  0
  5 61  1  0
  6 62  1  0
  6 63  1  0
  7 64  1  0
  7 65  1  0
  8 66  1  0
  8 67  1  0
  9 68  1  0
  9 69  1  0
 10 70  1  0
 10 71  1  0
 11 72  1  0
 11 73  1  0
 12 74  1  0
 12 75  1  0
 13 76  1  0
 13 77  1  0
 14 78  1  0
 14 79  1  0
 15 80  1  0
 15 81  1  0
 19 82  1  0
 20 83  1  0
 20 84  1  0
 21 85  1  0
 21 86  1  0
 23 87  1  0
 23 88  1  0
 23 89  1  0
 24 90  1  0
 25 91  1  0
 25 92  1  0
 26 93  1  0
 26 94  1  0
 28 95  1  0
 28 96  1  0
 28 97  1  0
 29 98  1  0
 30 99  1  0
 30100  1  0
 31101  1  0
 33102  1  0
 34103  1  0
 34104  1  0
 36105  1  0
 36106  1  0
 36107  1  0
 37108  1  0
 37109  1  0
 37110  1  0
 38111  1  0
 38112  1  0
 39113  1  0
 39114  1  0
 43115  1  0
 44116  1  0
 44117  1  0
 45118  1  0
 45119  1  0
 47120  1  0
 47121  1  0
 47122  1  0
 49123  1  0
 49124  1  0
 49125  1  0
 50126  1  0
 50127  1  0
 50128  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       7.626  21.251   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -14.703  -6.109   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.724  -6.109   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.701   3.951   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.721   3.951   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.045  -1.079   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -11.046   1.231   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.649  -1.007   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.292  20.481   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.292  18.941   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.958  18.171   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.958  16.631   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.625  15.861   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.625  14.321   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.291  13.551   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.291  12.011   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.957  11.241   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.957   9.701   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.377   8.931   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.377   7.391   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.710   6.621   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.710   5.081   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -9.712  -2.619   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -8.379  -1.849   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.379   2.771   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.378   0.461   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.711  -0.309   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -9.712   2.001   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -15.047  -4.159   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -12.380   0.461   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -15.047  -2.619   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -13.713  -0.309   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -12.380  -4.159   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -11.046  -1.849   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -12.380  -2.619   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -7.045   2.001   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -8.379  -0.309   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.378   2.001   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.044   4.311   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -15.047  -1.079   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -13.713  -4.929   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -5.711   2.771   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -7.045   0.461   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -11.046  -0.309   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -9.712   0.461   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -13.713  -1.849   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      -4.378   5.081   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0     -15.047   0.461   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0     -16.381  -1.849   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      -3.044   2.771   0.000  0.00  0.00           O+0
CONECT    1    9                                                            
CONECT    2   41                                                            
CONECT    3   41                                                            
CONECT    4   42                                                            
CONECT    5   42                                                            
CONECT    6   43                                                            
CONECT    7   44                                                            
CONECT    8   45                                                            
CONECT    9    1   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   39                                                       
CONECT   23   24   34                                                       
CONECT   24   23   37                                                       
CONECT   25   28   36                                                       
CONECT   26   27   38                                                       
CONECT   27   26   43                                                       
CONECT   28   25   45                                                       
CONECT   29   31   41                                                       
CONECT   30   32   44                                                       
CONECT   31   29   46                                                       
CONECT   32   30   46                                                       
CONECT   33   35   41                                                       
CONECT   34   23   35   44                                                  
CONECT   35   33   34   46                                                  
CONECT   36   25   42   43                                                  
CONECT   37   24   43   45                                                  
CONECT   38   26   42   50                                                  
CONECT   39   22   47   50                                                  
CONECT   40   46   48   49                                                  
CONECT   41    2    3   29   33                                             
CONECT   42    4    5   36   38                                             
CONECT   43    6   27   36   37                                             
CONECT   44    7   30   34   45                                             
CONECT   45    8   28   37   44                                             
CONECT   46   31   32   35   40                                             
CONECT   47   39                                                            
CONECT   48   40                                                            
CONECT   49   40                                                            
CONECT   50   38   39                                                       
MASTER        0    0    0    0    0    0    0    0   50    0  108    0
END

COMPND    HMDB0036967
HETATM    1  C1  UNL     1      14.535   3.639   0.948  1.00  0.00           C  
HETATM    2  C2  UNL     1      13.049   3.316   1.015  1.00  0.00           C  
HETATM    3  C3  UNL     1      12.875   1.914   0.534  1.00  0.00           C  
HETATM    4  C4  UNL     1      11.425   1.460   0.555  1.00  0.00           C  
HETATM    5  C5  UNL     1      11.377   0.035   0.044  1.00  0.00           C  
HETATM    6  C6  UNL     1       9.888  -0.424   0.080  1.00  0.00           C  
HETATM    7  C7  UNL     1       9.875  -1.814  -0.427  1.00  0.00           C  
HETATM    8  C8  UNL     1       8.607  -2.522  -0.442  1.00  0.00           C  
HETATM    9  C9  UNL     1       7.502  -2.086  -1.317  1.00  0.00           C  
HETATM   10  C10 UNL     1       6.901  -0.739  -1.171  1.00  0.00           C  
HETATM   11  C11 UNL     1       5.664  -0.619  -1.998  1.00  0.00           C  
HETATM   12  C12 UNL     1       4.399  -1.211  -1.664  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.090  -2.587  -1.300  1.00  0.00           C  
HETATM   14  C14 UNL     1       4.514  -3.126   0.011  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.877  -2.350   1.175  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.417  -2.470   1.140  1.00  0.00           C  
HETATM   17  O1  UNL     1       1.829  -3.572   1.438  1.00  0.00           O  
HETATM   18  O2  UNL     1       1.569  -1.457   0.801  1.00  0.00           O  
HETATM   19  C17 UNL     1       0.160  -1.584   0.779  1.00  0.00           C  
HETATM   20  C18 UNL     1      -0.524  -0.668   1.751  1.00  0.00           C  
HETATM   21  C19 UNL     1      -1.973  -0.957   1.801  1.00  0.00           C  
HETATM   22  C20 UNL     1      -2.623  -1.286   0.468  1.00  0.00           C  
HETATM   23  C21 UNL     1      -2.790  -2.810   0.479  1.00  0.00           C  
HETATM   24  C22 UNL     1      -1.774  -0.968  -0.708  1.00  0.00           C  
HETATM   25  C23 UNL     1      -2.017   0.473  -1.112  1.00  0.00           C  
HETATM   26  C24 UNL     1      -3.373   0.499  -1.783  1.00  0.00           C  
HETATM   27  C25 UNL     1      -4.410  -0.018  -0.863  1.00  0.00           C  
HETATM   28  C26 UNL     1      -5.208  -1.058  -1.666  1.00  0.00           C  
HETATM   29  C27 UNL     1      -3.935  -0.564   0.444  1.00  0.00           C  
HETATM   30  C28 UNL     1      -5.062  -1.333   1.042  1.00  0.00           C  
HETATM   31  C29 UNL     1      -6.215  -0.412   1.233  1.00  0.00           C  
HETATM   32  C30 UNL     1      -6.382   0.676   0.513  1.00  0.00           C  
HETATM   33  C31 UNL     1      -7.573   1.555   0.759  1.00  0.00           C  
HETATM   34  C32 UNL     1      -8.465   0.999   1.811  1.00  0.00           C  
HETATM   35  C33 UNL     1      -9.733   1.796   1.995  1.00  0.00           C  
HETATM   36  C34 UNL     1     -10.742   0.898   2.676  1.00  0.00           C  
HETATM   37  C35 UNL     1      -9.507   3.001   2.875  1.00  0.00           C  
HETATM   38  C36 UNL     1     -10.329   2.228   0.678  1.00  0.00           C  
HETATM   39  C37 UNL     1      -9.345   2.857  -0.241  1.00  0.00           C  
HETATM   40  C38 UNL     1      -8.262   1.800  -0.544  1.00  0.00           C  
HETATM   41  C39 UNL     1      -8.884   0.632  -1.167  1.00  0.00           C  
HETATM   42  O3  UNL     1      -8.795  -0.498  -0.639  1.00  0.00           O  
HETATM   43  O4  UNL     1      -9.599   0.698  -2.360  1.00  0.00           O  
HETATM   44  C40 UNL     1      -7.275   2.460  -1.483  1.00  0.00           C  
HETATM   45  C41 UNL     1      -6.123   1.553  -1.776  1.00  0.00           C  
HETATM   46  C42 UNL     1      -5.387   1.088  -0.543  1.00  0.00           C  
HETATM   47  C43 UNL     1      -4.687   2.301   0.041  1.00  0.00           C  
HETATM   48  C44 UNL     1      -0.311  -1.224  -0.590  1.00  0.00           C  
HETATM   49  C45 UNL     1       0.473   0.040  -0.973  1.00  0.00           C  
HETATM   50  C46 UNL     1       0.144  -2.306  -1.542  1.00  0.00           C  
HETATM   51  H1  UNL     1      15.090   3.103   1.719  1.00  0.00           H  
HETATM   52  H2  UNL     1      14.904   3.277  -0.041  1.00  0.00           H  
HETATM   53  H3  UNL     1      14.711   4.714   1.047  1.00  0.00           H  
HETATM   54  H4  UNL     1      12.674   3.455   2.030  1.00  0.00           H  
HETATM   55  H5  UNL     1      12.532   4.000   0.314  1.00  0.00           H  
HETATM   56  H6  UNL     1      13.277   1.811  -0.480  1.00  0.00           H  
HETATM   57  H7  UNL     1      13.455   1.189   1.166  1.00  0.00           H  
HETATM   58  H8  UNL     1      10.984   1.505   1.563  1.00  0.00           H  
HETATM   59  H9  UNL     1      10.850   2.143  -0.118  1.00  0.00           H  
HETATM   60  H10 UNL     1      11.971  -0.639   0.681  1.00  0.00           H  
HETATM   61  H11 UNL     1      11.760  -0.041  -0.990  1.00  0.00           H  
HETATM   62  H12 UNL     1       9.359   0.343  -0.473  1.00  0.00           H  
HETATM   63  H13 UNL     1       9.555  -0.335   1.144  1.00  0.00           H  
HETATM   64  H14 UNL     1      10.225  -1.746  -1.519  1.00  0.00           H  
HETATM   65  H15 UNL     1      10.703  -2.429   0.053  1.00  0.00           H  
HETATM   66  H16 UNL     1       8.858  -3.635  -0.678  1.00  0.00           H  
HETATM   67  H17 UNL     1       8.199  -2.665   0.634  1.00  0.00           H  
HETATM   68  H18 UNL     1       7.995  -2.055  -2.430  1.00  0.00           H  
HETATM   69  H19 UNL     1       6.786  -2.903  -1.531  1.00  0.00           H  
HETATM   70  H20 UNL     1       6.777  -0.396  -0.139  1.00  0.00           H  
HETATM   71  H21 UNL     1       7.670  -0.015  -1.631  1.00  0.00           H  
HETATM   72  H22 UNL     1       5.497   0.525  -2.075  1.00  0.00           H  
HETATM   73  H23 UNL     1       5.943  -0.817  -3.110  1.00  0.00           H  
HETATM   74  H24 UNL     1       3.866  -0.477  -0.930  1.00  0.00           H  
HETATM   75  H25 UNL     1       3.710  -1.001  -2.593  1.00  0.00           H  
HETATM   76  H26 UNL     1       4.538  -3.265  -2.087  1.00  0.00           H  
HETATM   77  H27 UNL     1       2.982  -2.821  -1.408  1.00  0.00           H  
HETATM   78  H28 UNL     1       5.539  -3.355   0.218  1.00  0.00           H  
HETATM   79  H29 UNL     1       3.981  -4.144   0.095  1.00  0.00           H  
HETATM   80  H30 UNL     1       4.247  -2.865   2.098  1.00  0.00           H  
HETATM   81  H31 UNL     1       4.221  -1.321   1.231  1.00  0.00           H  
HETATM   82  H32 UNL     1      -0.040  -2.635   1.083  1.00  0.00           H  
HETATM   83  H33 UNL     1      -0.099  -0.869   2.778  1.00  0.00           H  
HETATM   84  H34 UNL     1      -0.362   0.385   1.456  1.00  0.00           H  
HETATM   85  H35 UNL     1      -2.463  -0.067   2.296  1.00  0.00           H  
HETATM   86  H36 UNL     1      -2.142  -1.785   2.556  1.00  0.00           H  
HETATM   87  H37 UNL     1      -2.667  -3.228   1.520  1.00  0.00           H  
HETATM   88  H38 UNL     1      -1.966  -3.308  -0.111  1.00  0.00           H  
HETATM   89  H39 UNL     1      -3.774  -3.155   0.182  1.00  0.00           H  
HETATM   90  H40 UNL     1      -2.151  -1.585  -1.555  1.00  0.00           H  
HETATM   91  H41 UNL     1      -1.308   0.800  -1.906  1.00  0.00           H  
HETATM   92  H42 UNL     1      -1.947   1.068  -0.201  1.00  0.00           H  
HETATM   93  H43 UNL     1      -3.241  -0.155  -2.700  1.00  0.00           H  
HETATM   94  H44 UNL     1      -3.523   1.523  -2.162  1.00  0.00           H  
HETATM   95  H45 UNL     1      -6.238  -1.174  -1.285  1.00  0.00           H  
HETATM   96  H46 UNL     1      -4.729  -2.044  -1.666  1.00  0.00           H  
HETATM   97  H47 UNL     1      -5.213  -0.755  -2.755  1.00  0.00           H  
HETATM   98  H48 UNL     1      -3.811   0.344   1.111  1.00  0.00           H  
HETATM   99  H49 UNL     1      -4.794  -1.771   2.026  1.00  0.00           H  
HETATM  100  H50 UNL     1      -5.480  -2.130   0.353  1.00  0.00           H  
HETATM  101  H51 UNL     1      -6.959  -0.660   2.033  1.00  0.00           H  
HETATM  102  H52 UNL     1      -7.161   2.561   1.087  1.00  0.00           H  
HETATM  103  H53 UNL     1      -8.731  -0.050   1.575  1.00  0.00           H  
HETATM  104  H54 UNL     1      -7.927   0.995   2.779  1.00  0.00           H  
HETATM  105  H55 UNL     1     -11.710   0.850   2.142  1.00  0.00           H  
HETATM  106  H56 UNL     1     -10.955   1.207   3.707  1.00  0.00           H  
HETATM  107  H57 UNL     1     -10.378  -0.159   2.739  1.00  0.00           H  
HETATM  108  H58 UNL     1      -9.050   2.622   3.823  1.00  0.00           H  
HETATM  109  H59 UNL     1     -10.504   3.395   3.169  1.00  0.00           H  
HETATM  110  H60 UNL     1      -8.880   3.771   2.381  1.00  0.00           H  
HETATM  111  H61 UNL     1     -11.136   2.957   0.899  1.00  0.00           H  
HETATM  112  H62 UNL     1     -10.823   1.378   0.163  1.00  0.00           H  
HETATM  113  H63 UNL     1      -9.846   3.153  -1.166  1.00  0.00           H  
HETATM  114  H64 UNL     1      -8.816   3.708   0.228  1.00  0.00           H  
HETATM  115  H65 UNL     1     -10.517   0.320  -2.471  1.00  0.00           H  
HETATM  116  H66 UNL     1      -7.804   2.611  -2.458  1.00  0.00           H  
HETATM  117  H67 UNL     1      -7.034   3.454  -1.118  1.00  0.00           H  
HETATM  118  H68 UNL     1      -6.528   0.716  -2.385  1.00  0.00           H  
HETATM  119  H69 UNL     1      -5.441   2.118  -2.459  1.00  0.00           H  
HETATM  120  H70 UNL     1      -4.512   2.225   1.135  1.00  0.00           H  
HETATM  121  H71 UNL     1      -3.764   2.585  -0.459  1.00  0.00           H  
HETATM  122  H72 UNL     1      -5.380   3.159  -0.072  1.00  0.00           H  
HETATM  123  H73 UNL     1       0.112   0.931  -0.467  1.00  0.00           H  
HETATM  124  H74 UNL     1       1.523  -0.114  -0.578  1.00  0.00           H  
HETATM  125  H75 UNL     1       0.601   0.122  -2.067  1.00  0.00           H  
HETATM  126  H76 UNL     1       0.916  -1.906  -2.225  1.00  0.00           H  
HETATM  127  H77 UNL     1      -0.706  -2.671  -2.163  1.00  0.00           H  
HETATM  128  H78 UNL     1       0.633  -3.130  -0.987  1.00  0.00           H  
CONECT    1    2   51   52   53
CONECT    2    3   54   55
CONECT    3    4   56   57
CONECT    4    5   58   59
CONECT    5    6   60   61
CONECT    6    7   62   63
CONECT    7    8   64   65
CONECT    8    9   66   67
CONECT    9   10   68   69
CONECT   10   11   70   71
CONECT   11   12   72   73
CONECT   12   13   74   75
CONECT   13   14   76   77
CONECT   14   15   78   79
CONECT   15   16   80   81
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   48   82
CONECT   20   21   83   84
CONECT   21   22   85   86
CONECT   22   23   24   29
CONECT   23   87   88   89
CONECT   24   25   48   90
CONECT   25   26   91   92
CONECT   26   27   93   94
CONECT   27   28   29   46
CONECT   28   95   96   97
CONECT   29   30   98
CONECT   30   31   99  100
CONECT   31   32   32  101
CONECT   32   33   46
CONECT   33   34   40  102
CONECT   34   35  103  104
CONECT   35   36   37   38
CONECT   36  105  106  107
CONECT   37  108  109  110
CONECT   38   39  111  112
CONECT   39   40  113  114
CONECT   40   41   44
CONECT   41   42   42   43
CONECT   43  115
CONECT   44   45  116  117
CONECT   45   46  118  119
CONECT   46   47
CONECT   47  120  121  122
CONECT   48   49   50
CONECT   49  123  124  125
CONECT   50  126  127  128
END

HMDB0036967
     RDKit          3D
3-Hexadecanoyloleanolic acid
128132  0  0  0  0  0  0  0  0999 V2000
   14.5349    3.6385    0.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0486    3.3165    1.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8745    1.9136    0.5341 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4250    1.4595    0.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3767    0.0352    0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8876   -0.4243    0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8750   -1.8141   -0.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6074   -2.5225   -0.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5021   -2.0862   -1.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9012   -0.7385   -1.1709 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6636   -0.6187   -1.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3989   -1.2106   -1.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0896   -2.5871   -1.3005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5139   -3.1259    0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8767   -2.3498    1.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4170   -2.4703    1.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8290   -3.5721    1.4376 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5686   -1.4566    0.8006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1597   -1.5839    0.7787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5245   -0.6683    1.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9728   -0.9572    1.8010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6231   -1.2862    0.4681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7897   -2.8096    0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7738   -0.9682   -0.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0169    0.4733   -1.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3733    0.4986   -1.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4102   -0.0177   -0.8634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2077   -1.0579   -1.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9354   -0.5640    0.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0617   -1.3332    1.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2154   -0.4116    1.2330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3823    0.6759    0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5726    1.5547    0.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4648    0.9994    1.8114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7334    1.7956    1.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7421    0.8975    2.6763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5069    3.0009    2.8751 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3295    2.2279    0.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3448    2.8567   -0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2619    1.7997   -0.5441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8840    0.6324   -1.1665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7951   -0.4975   -0.6385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5991    0.6975   -2.3597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2748    2.4599   -1.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1235    1.5527   -1.7756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3872    1.0879   -0.5434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6866    2.3007    0.0408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3108   -1.2237   -0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4734    0.0398   -0.9730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1444   -2.3058   -1.5425 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0900    3.1027    1.7188 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9039    3.2768   -0.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7113    4.7144    1.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6742    3.4548    2.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5321    3.9996    0.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2772    1.8110   -0.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4552    1.1893    1.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9844    1.5049    1.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8497    2.1430   -0.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9715   -0.6388    0.6808 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7599   -0.0406   -0.9897 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3587    0.3432   -0.4730 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5552   -0.3352    1.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2253   -1.7455   -1.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7032   -2.4290    0.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8583   -3.6352   -0.6779 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1989   -2.6654    0.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9949   -2.0550   -2.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7857   -2.9025   -1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7768   -0.3958   -0.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6704   -0.0152   -1.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4966    0.5247   -2.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9427   -0.8172   -3.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8659   -0.4774   -0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7100   -1.0012   -2.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5376   -3.2646   -2.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9816   -2.8214   -1.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5386   -3.3549    0.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9805   -4.1438    0.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2466   -2.8653    2.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2207   -1.3205    1.2311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0400   -2.6347    1.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0987   -0.8695    2.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3619    0.3853    1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4633   -0.0667    2.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1419   -1.7851    2.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6667   -3.2283    1.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9659   -3.3075   -0.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7736   -3.1547    0.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1512   -1.5853   -1.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3076    0.8001   -1.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9469    1.0675   -0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2409   -0.1546   -2.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5228    1.5225   -2.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2377   -1.1740   -1.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7292   -2.0441   -1.6657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2135   -0.7550   -2.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8111    0.3444    1.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7938   -1.7707    2.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4798   -2.1296    0.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9594   -0.6602    2.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1612    2.5605    1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7313   -0.0505    1.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9267    0.9947    2.7794 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7098    0.8497    2.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9554    1.2074    3.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3778   -0.1594    2.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0500    2.6221    3.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5035    3.3954    3.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8803    3.7707    2.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1360    2.9570    0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8228    1.3780    0.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8457    3.1531   -1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8155    3.7083    0.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5166    0.3200   -2.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8035    2.6113   -2.4578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0343    3.4538   -1.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5275    0.7160   -2.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4414    2.1176   -2.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5121    2.2254    1.1350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7644    2.5851   -0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3805    3.1593   -0.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1122    0.9314   -0.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5230   -0.1145   -0.5779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6011    0.1219   -2.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9165   -1.9060   -2.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7057   -2.6707   -2.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6334   -3.1301   -0.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 35 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 40 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 24 48  1  0
 48 49  1  0
 48 50  1  0
 48 19  1  0
 29 22  1  0
 46 32  1  0
 46 27  1  0
 40 33  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  2 54  1  0
  2 55  1  0
  3 56  1  0
  3 57  1  0
  4 58  1  0
  4 59  1  0
  5 60  1  0
  5 61  1  0
  6 62  1  0
  6 63  1  0
  7 64  1  0
  7 65  1  0
  8 66  1  0
  8 67  1  0
  9 68  1  0
  9 69  1  0
 10 70  1  0
 10 71  1  0
 11 72  1  0
 11 73  1  0
 12 74  1  0
 12 75  1  0
 13 76  1  0
 13 77  1  0
 14 78  1  0
 14 79  1  0
 15 80  1  0
 15 81  1  0
 19 82  1  0
 20 83  1  0
 20 84  1  0
 21 85  1  0
 21 86  1  0
 23 87  1  0
 23 88  1  0
 23 89  1  0
 24 90  1  0
 25 91  1  0
 25 92  1  0
 26 93  1  0
 26 94  1  0
 28 95  1  0
 28 96  1  0
 28 97  1  0
 29 98  1  0
 30 99  1  0
 30100  1  0
 31101  1  0
 33102  1  0
 34103  1  0
 34104  1  0
 36105  1  0
 36106  1  0
 36107  1  0
 37108  1  0
 37109  1  0
 37110  1  0
 38111  1  0
 38112  1  0
 39113  1  0
 39114  1  0
 43115  1  0
 44116  1  0
 44117  1  0
 45118  1  0
 45119  1  0
 47120  1  0
 47121  1  0
 47122  1  0
 49123  1  0
 49124  1  0
 49125  1  0
 50126  1  0
 50127  1  0
 50128  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-Hexadecanoyloleanolate	Generator
10-(Hexadecanoyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylate	Generator

Chemical Formula

C₄₆H₇₈O₄

Average Molecular Weight

695.1091

Monoisotopic Molecular Weight

694.590010984

IUPAC Name

10-(hexadecanoyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

Traditional Name

10-(hexadecanoyloxy)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,7,8,8a,10,11,12,12b,13,14b-tetradecahydropicene-4a-carboxylic acid

CAS Registry Number

19833-14-8

SMILES

CCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(CCC32C)C(O)=O)C1(C)C

InChI Identifier

InChI=1S/C46H78O4/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-39(47)50-38-26-27-43(6)36(42(38,4)5)25-28-45(8)37(43)24-23-34-35-33-41(2,3)29-31-46(35,40(48)49)32-30-44(34,45)7/h23,35-38H,9-22,24-33H2,1-8H3,(H,48,49)

InChI Key

WAESUNHGNAUFBW-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Fatty acid ester
Fatty acyl
Dicarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Route of exposure

Enteral

Ingestion (HMDB: HMDB0036967)

Source

Endogenous

Endogenous (HMDB: HMDB0036967)

Plant

Plant (HMDB: HMDB0036967)

Animal

Animal (HMDB: HMDB0036967)

Exogenous

Food

Food (HMDB: HMDB0036967)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0036967)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0036967)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0036967)

Lipid metabolism pathway (HMDB: HMDB0036967)

Cellular process

Cell signaling (HMDB: HMDB0036967)

Biochemical process

Lipid transport (HMDB: HMDB0036967)

Role

Biological role

Energy source (HMDB: HMDB0036967)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0036967)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	145 °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	1.5e-05 g/L	ALOGPS
logP	10.34	ALOGPS
logP	13.52	ChemAxon
logS	-7.7	ALOGPS
pKa (Strongest Acidic)	4.74	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	207.22 m³·mol⁻¹	ChemAxon
Polarizability	89.62 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
DarkChem	[M+H]+	266.934	31661259
DarkChem	[M-H]-	260.308	31661259
DeepCCS	[M-2H]-	292.027	30932474
DeepCCS	[M+Na]+	266.404	30932474
AllCCS	[M+H]+	278.7	32859911
AllCCS	[M+H-H2O]+	278.3	32859911
AllCCS	[M+NH4]+	278.9	32859911
AllCCS	[M+Na]+	279.0	32859911
AllCCS	[M-H]-	212.9	32859911
AllCCS	[M+Na-2H]-	219.1	32859911
AllCCS	[M+HCOO]-	226.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	9.96 minutes	32390414
Predicted by Siyang on May 30, 2022	43.3536 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.64 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	5485.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	1179.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	489.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	453.3 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1158.6 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	1967.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1803.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	130.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	3721.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	1096.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	3529.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1503.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	914.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	689.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	1025.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	10.5 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-Hexadecanoyloleanolic acid	CCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(CCC32C)C(O)=O)C1(C)C	4015.7	Standard polar	33892256
3-Hexadecanoyloleanolic acid	CCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(CCC32C)C(O)=O)C1(C)C	4907.9	Standard non polar	33892256
3-Hexadecanoyloleanolic acid	CCCCCCCCCCCCCCCC(=O)OC1CCC2(C)C(CCC3(C)C2CC=C2C4CC(C)(C)CCC4(CCC32C)C(O)=O)C1(C)C	5032.7	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 - 3-Hexadecanoyloleanolic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-02ci-3135129000-1d1f9c95a9c9206e63c7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hexadecanoyloleanolic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-10-18	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-Hexadecanoyloleanolic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-18	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 - 3-Hexadecanoyloleanolic acid 10V, Positive-QTOF	splash10-000b-0030309000-44c41746ac8e60c74412	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hexadecanoyloleanolic acid 20V, Positive-QTOF	splash10-000i-1142904000-b6b0ec757a8f6867590e	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hexadecanoyloleanolic acid 40V, Positive-QTOF	splash10-053v-6918716000-e577b7d8e269a30204e7	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hexadecanoyloleanolic acid 10V, Negative-QTOF	splash10-0006-0010309000-43a3507c636c0d16091a	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hexadecanoyloleanolic acid 20V, Negative-QTOF	splash10-0a4i-0041905000-d366703d0cb9e09dd8c3	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hexadecanoyloleanolic acid 40V, Negative-QTOF	splash10-06rl-2020900000-b7b6a3f762808549956d	2016-08-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hexadecanoyloleanolic acid 10V, Positive-QTOF	splash10-0002-1002409000-02dbc74573332a8b4f68	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hexadecanoyloleanolic acid 20V, Positive-QTOF	splash10-000m-4569106000-6e13fc908c463cc37897	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hexadecanoyloleanolic acid 40V, Positive-QTOF	splash10-05no-9620020000-86585bbaaaeb24be0cb6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hexadecanoyloleanolic acid 10V, Negative-QTOF	splash10-0006-0000009000-4c878b6cb3ec6ab1d622	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hexadecanoyloleanolic acid 20V, Negative-QTOF	splash10-0006-0010009000-4eb95f3078cc98940f90	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-Hexadecanoyloleanolic acid 40V, Negative-QTOF	splash10-057l-1610559000-93ff185b6a2ff6aa817d	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB015938

KNApSAcK ID

Not Available

Chemspider ID

35014330

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14138830

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 3-Hexadecanoyloleanolic acid (HMDB0036967)

MOL for HMDB0036967 (3-Hexadecanoyloleanolic acid)

3D MOL for HMDB0036967 (3-Hexadecanoyloleanolic acid)

3D SDF for HMDB0036967 (3-Hexadecanoyloleanolic acid)

3D-SDF for HMDB0036967 (3-Hexadecanoyloleanolic acid)

PDB for HMDB0036967 (3-Hexadecanoyloleanolic acid)

3D PDB for HMDB0036967 (3-Hexadecanoyloleanolic acid)

SMILES for HMDB0036967 (3-Hexadecanoyloleanolic acid)

INCHI for HMDB0036967 (3-Hexadecanoyloleanolic acid)

Structure for HMDB0036967 (3-Hexadecanoyloleanolic acid)

3D Structure for HMDB0036967 (3-Hexadecanoyloleanolic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra