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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:08:23 UTC

Update Date

2021-09-26 22:56:36 UTC

HMDB ID

HMDB0247126

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Cholest-5-en-3-ol (3beta)-, (9Z,12Z)-9,12-octadecadienoate

Description

2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl octadeca-9,12-dienoate belongs to the class of organic compounds known as cholesteryl esters. Cholesteryl esters are compounds containing an esterified cholestane moiety. 2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl octadeca-9,12-dienoate is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Cholest-5-en-3-ol (3beta)-, (9z,12z)-9,12-octadecadienoate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Cholest-5-en-3-ol (3beta)-, (9Z,12Z)-9,12-octadecadienoate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1533004161523482D          

 47 50  0  0  0  0            999 V2000
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3286  -10.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1880  -11.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8525  -12.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0320  -12.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9950  -11.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5470  -12.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2500  -10.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0569  -10.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3119   -9.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1188   -9.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3738   -8.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6709  -10.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 26 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 24 38  1  0  0  0  0
 38 39  1  0  0  0  0
 21 39  1  0  0  0  0
 31 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 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
 45 47  1  0  0  0  0
M  END

HMDB0250173
     RDKit          3D
Cholesterol Linoleate
123126  0  0  0  0  0  0  0  0999 V2000
   13.0227   -1.2003    1.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3843   -2.6364    2.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8111   -3.5506    1.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3742   -3.7482    0.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4159   -2.6933    0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6112   -2.1173   -0.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7713   -0.8706   -1.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8016    0.3276   -0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8303    1.3839   -0.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7706    1.6021   -1.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1497    0.7517   -2.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8131    0.1712   -2.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6276    0.9552   -1.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1279    1.6727   -0.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8338    2.6996   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0456    3.3435    1.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8686    4.1515    0.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6652    3.6623    0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3743    3.8504   -1.0378 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6890    2.9240    0.8778 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4940    2.4499    0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2375    1.0050    0.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0056    0.5107   -0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1256    1.5208   -0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0930    2.3630   -1.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8376    2.4293    0.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5090    2.4853    2.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6767    1.6179    2.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9154    0.5895    1.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5001    0.9809   -0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8270   -0.1836   -0.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3527   -0.2313   -1.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1077    0.2434    0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5549    1.7008   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3495   -0.5689    0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1130   -1.0248   -0.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5276    0.2246   -1.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4748   -1.6564   -0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5500   -2.8606    0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8977   -3.4999    0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9779   -2.6938    1.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2514   -3.5801    1.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4820   -1.5426    0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8940   -1.6925    1.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4277   -1.3857    1.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3145    0.0829    1.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6693    3.3260    0.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8433   -0.6098    2.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0222   -0.8653    0.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0752   -1.0031    2.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0517   -3.0313    3.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5063   -2.7039    2.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2588   -3.2681   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3503   -4.5540    1.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0491   -4.2107    1.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2067   -4.6838    0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3182   -1.9328    1.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3840   -3.1923    0.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6164   -2.8744   -1.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9654   -0.7081   -2.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8291    0.0821    0.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8290    0.7949   -0.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0594    2.2904    0.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3028    2.6506   -1.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2139    1.3523   -3.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9149   -0.0598   -2.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8251   -0.7493   -1.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6886   -0.4222   -3.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6047    1.6722   -2.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7248    0.2854   -2.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1189    2.0980   -1.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7342    0.8924    0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1519    3.5320   -0.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7434    2.2915    0.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7959    3.9241    1.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7516    2.5157    1.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5517    4.6059    1.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2435    5.1072    0.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5782    2.7056   -0.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1555    0.7825    1.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1097    0.4357    0.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3286   -0.4663    0.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7322    0.3146   -1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0363    2.2376   -2.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9663    3.4287   -1.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2557    1.9799   -2.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2355    3.1843    2.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4093    1.0844    3.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5280    2.2504    2.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2572   -0.2920    1.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1729    1.8153   -0.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3831   -1.1186   -0.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4118   -0.0240   -2.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5436    0.4780   -1.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6522   -1.2374   -1.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6316    1.8150    0.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0265    2.3279    0.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4518    2.1329   -1.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0069    0.0756    0.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5657   -1.6770   -1.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2513   -0.1888   -2.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7394    0.6584   -2.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1941    0.8791   -1.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9496   -1.8958   -1.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1479   -0.8338   -0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2156   -2.5987    1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8827   -3.6960   -0.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2294   -3.8734   -0.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7125   -4.4270    1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7238   -2.3160    2.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8893   -2.9898    1.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0029   -4.5689    1.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7808   -3.5692    0.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6288   -1.5579    0.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1981   -1.6758   -0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2725   -0.5688    0.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4258   -1.7178    2.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9635   -2.6883    0.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2572   -1.6126    2.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7455   -2.0235    1.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9108    0.5998    2.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8241    4.2031    0.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3185    3.7143    1.7839 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  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
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 28 29  1  0
 29 30  1  0
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 46 29  1  0
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 37101  1  0
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 40108  1  0
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 45119  1  0
 45120  1  0
 46121  1  0
 47122  1  0
 47123  1  0
M  END


  Mrv1533004161523482D          

 47 50  0  0  0  0            999 V2000
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3286  -10.8019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1880  -11.6895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8525  -12.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0320  -12.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315  -11.5500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9950  -11.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5470  -12.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2500  -10.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0569  -10.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3119   -9.7772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1188   -9.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3738   -8.8211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6709  -10.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  4  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 26 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 24 38  1  0  0  0  0
 38 39  1  0  0  0  0
 21 39  1  0  0  0  0
 31 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 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
 45 47  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247126

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCC=CCC=CCCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C45H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h11-12,14-15,26,35-36,38-42H,7-10,13,16-25,27-34H2,1-6H3

> <INCHI_KEY>
NAACPBBQTFFYQB-UHFFFAOYSA-N

> <FORMULA>
C45H76O2

> <MOLECULAR_WEIGHT>
649.101

> <EXACT_MASS>
648.584531687

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
85.30942457081086

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl octadeca-9,12-dienoate

> <ALOGPS_LOGP>
10.50

> <JCHEM_LOGP>
14.19923694966667

> <ALOGPS_LOGS>
-8.05

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.042198548687182

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
205.64310000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.79e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl octadeca-9,12-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250173
     RDKit          3D
Cholesterol Linoleate
123126  0  0  0  0  0  0  0  0999 V2000
   13.0227   -1.2003    1.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3843   -2.6364    2.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8111   -3.5506    1.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3742   -3.7482    0.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4159   -2.6933    0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6112   -2.1173   -0.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7713   -0.8706   -1.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8016    0.3276   -0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8303    1.3839   -0.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7706    1.6021   -1.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1497    0.7517   -2.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8131    0.1712   -2.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6276    0.9552   -1.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1279    1.6727   -0.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8338    2.6996   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0456    3.3435    1.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8686    4.1515    0.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6652    3.6623    0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3743    3.8504   -1.0378 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6890    2.9240    0.8778 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4940    2.4499    0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2375    1.0050    0.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0056    0.5107   -0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1256    1.5208   -0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0930    2.3630   -1.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8376    2.4293    0.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5090    2.4853    2.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6767    1.6179    2.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9154    0.5895    1.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5001    0.9809   -0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8270   -0.1836   -0.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3527   -0.2313   -1.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1077    0.2434    0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5549    1.7008   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3495   -0.5689    0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1130   -1.0248   -0.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5276    0.2246   -1.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4748   -1.6564   -0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5500   -2.8606    0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8977   -3.4999    0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9779   -2.6938    1.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2514   -3.5801    1.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4820   -1.5426    0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8940   -1.6925    1.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4277   -1.3857    1.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3145    0.0829    1.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6693    3.3260    0.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8433   -0.6098    2.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0222   -0.8653    0.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0752   -1.0031    2.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0517   -3.0313    3.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5063   -2.7039    2.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2588   -3.2681   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3503   -4.5540    1.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0491   -4.2107    1.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2067   -4.6838    0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3182   -1.9328    1.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3840   -3.1923    0.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6164   -2.8744   -1.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9654   -0.7081   -2.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8291    0.0821    0.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8290    0.7949   -0.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0594    2.2904    0.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3028    2.6506   -1.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2139    1.3523   -3.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9149   -0.0598   -2.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8251   -0.7493   -1.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6886   -0.4222   -3.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6047    1.6722   -2.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7248    0.2854   -2.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1189    2.0980   -1.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7342    0.8924    0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1519    3.5320   -0.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7434    2.2915    0.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7959    3.9241    1.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7516    2.5157    1.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5517    4.6059    1.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2435    5.1072    0.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5782    2.7056   -0.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1555    0.7825    1.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1097    0.4357    0.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3286   -0.4663    0.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7322    0.3146   -1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0363    2.2376   -2.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9663    3.4287   -1.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2557    1.9799   -2.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2355    3.1843    2.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4093    1.0844    3.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5280    2.2504    2.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2572   -0.2920    1.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1729    1.8153   -0.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3831   -1.1186   -0.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4118   -0.0240   -2.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5436    0.4780   -1.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6522   -1.2374   -1.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6316    1.8150    0.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0265    2.3279    0.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4518    2.1329   -1.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0069    0.0756    0.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5657   -1.6770   -1.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2513   -0.1888   -2.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7394    0.6584   -2.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1941    0.8791   -1.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9496   -1.8958   -1.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1479   -0.8338   -0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2156   -2.5987    1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8827   -3.6960   -0.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2294   -3.8734   -0.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7125   -4.4270    1.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7238   -2.3160    2.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8893   -2.9898    1.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0029   -4.5689    1.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7808   -3.5692    0.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6288   -1.5579    0.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1981   -1.6758   -0.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2725   -0.5688    0.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4258   -1.7178    2.2112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9635   -2.6883    0.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2572   -1.6126    2.6504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7455   -2.0235    1.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9108    0.5998    2.1428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8241    4.2031    0.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3185    3.7143    1.7839 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  2  3
  7  8  1  0
  8  9  1  0
  9 10  2  3
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
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 33 34  1  0
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 35 44  1  0
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 47123  1  0
M  END

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000 -12.320   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000 -13.860   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668 -16.170   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336 -16.170   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669 -16.940   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.337 -16.940   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      14.670 -16.170   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.004 -16.940   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      16.004 -18.480   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      17.338 -16.170   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      18.672 -16.940   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.005 -16.170   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      21.339 -16.940   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      21.339 -18.480   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      22.673 -17.710   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      22.673 -19.250   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      24.006 -18.480   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      25.340 -19.250   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      25.340 -20.790   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      26.747 -20.164   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      26.484 -21.820   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      25.858 -23.227   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      24.326 -23.066   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      24.006 -21.560   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      22.673 -20.790   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      21.339 -21.560   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      20.005 -20.790   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      20.005 -19.250   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      18.672 -18.480   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      27.991 -21.500   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      29.021 -22.645   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      28.467 -20.036   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      29.973 -19.715   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      30.449 -18.251   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      31.955 -17.931   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      32.431 -16.466   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      32.986 -19.075   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   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   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   39                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26   38                                             
CONECT   25   24                                                            
CONECT   26   24   27   35                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31   34                                             
CONECT   30   29                                                            
CONECT   31   29   32   40                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   29   35                                                  
CONECT   35   34   26   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   24   39                                                  
CONECT   39   38   21                                                       
CONECT   40   31   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  100    0
END

COMPND    HMDB0250181
HETATM    1  C1  UNL     1      17.042   1.122  -0.637  1.00  0.00           C  
HETATM    2  C2  UNL     1      16.627   0.365  -1.868  1.00  0.00           C  
HETATM    3  C3  UNL     1      15.762  -0.816  -1.440  1.00  0.00           C  
HETATM    4  C4  UNL     1      14.580  -0.240  -0.725  1.00  0.00           C  
HETATM    5  C5  UNL     1      13.603  -1.303  -0.228  1.00  0.00           C  
HETATM    6  C6  UNL     1      12.507  -0.562   0.449  1.00  0.00           C  
HETATM    7  C7  UNL     1      12.245  -0.778   1.726  1.00  0.00           C  
HETATM    8  C8  UNL     1      11.143  -0.041   2.436  1.00  0.00           C  
HETATM    9  C9  UNL     1      10.470   0.895   1.505  1.00  0.00           C  
HETATM   10  C10 UNL     1       9.204   0.868   1.191  1.00  0.00           C  
HETATM   11  C11 UNL     1       8.220  -0.091   1.703  1.00  0.00           C  
HETATM   12  C12 UNL     1       7.584  -0.924   0.603  1.00  0.00           C  
HETATM   13  C13 UNL     1       6.911   0.007  -0.359  1.00  0.00           C  
HETATM   14  C14 UNL     1       6.234  -0.730  -1.488  1.00  0.00           C  
HETATM   15  C15 UNL     1       5.158  -1.658  -1.004  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.082  -0.916  -0.263  1.00  0.00           C  
HETATM   17  C17 UNL     1       3.382   0.124  -1.074  1.00  0.00           C  
HETATM   18  C18 UNL     1       2.350   0.800  -0.260  1.00  0.00           C  
HETATM   19  O1  UNL     1       2.615   1.705   0.559  1.00  0.00           O  
HETATM   20  O2  UNL     1       1.022   0.427  -0.398  1.00  0.00           O  
HETATM   21  C19 UNL     1      -0.016   1.013   0.325  1.00  0.00           C  
HETATM   22  C20 UNL     1      -0.918   1.746  -0.624  1.00  0.00           C  
HETATM   23  C21 UNL     1      -1.950   0.922  -1.309  1.00  0.00           C  
HETATM   24  C22 UNL     1      -2.664  -0.052  -0.368  1.00  0.00           C  
HETATM   25  C23 UNL     1      -2.175  -1.473  -0.659  1.00  0.00           C  
HETATM   26  C24 UNL     1      -2.221   0.321   0.990  1.00  0.00           C  
HETATM   27  C25 UNL     1      -3.056   0.848   1.840  1.00  0.00           C  
HETATM   28  C26 UNL     1      -4.470   1.140   1.610  1.00  0.00           C  
HETATM   29  C27 UNL     1      -4.840   1.134   0.134  1.00  0.00           C  
HETATM   30  C28 UNL     1      -4.152  -0.014  -0.581  1.00  0.00           C  
HETATM   31  C29 UNL     1      -4.755  -1.329  -0.258  1.00  0.00           C  
HETATM   32  C30 UNL     1      -6.267  -1.317  -0.109  1.00  0.00           C  
HETATM   33  C31 UNL     1      -6.884  -0.124  -0.714  1.00  0.00           C  
HETATM   34  C32 UNL     1      -6.671  -0.067  -2.207  1.00  0.00           C  
HETATM   35  C33 UNL     1      -8.330   0.148  -0.462  1.00  0.00           C  
HETATM   36  C34 UNL     1      -9.012  -0.539   0.642  1.00  0.00           C  
HETATM   37  C35 UNL     1      -9.045  -2.029   0.466  1.00  0.00           C  
HETATM   38  C36 UNL     1     -10.454  -0.057   0.750  1.00  0.00           C  
HETATM   39  C37 UNL     1     -11.280  -0.293  -0.449  1.00  0.00           C  
HETATM   40  C38 UNL     1     -12.682   0.183  -0.390  1.00  0.00           C  
HETATM   41  C39 UNL     1     -13.588  -0.366   0.647  1.00  0.00           C  
HETATM   42  C40 UNL     1     -14.985   0.292   0.424  1.00  0.00           C  
HETATM   43  C41 UNL     1     -13.248  -0.062   2.069  1.00  0.00           C  
HETATM   44  C42 UNL     1      -8.474   1.657  -0.440  1.00  0.00           C  
HETATM   45  C43 UNL     1      -7.040   2.202  -0.571  1.00  0.00           C  
HETATM   46  C44 UNL     1      -6.292   1.070   0.031  1.00  0.00           C  
HETATM   47  C45 UNL     1      -0.752   0.074   1.258  1.00  0.00           C  
HETATM   48  H1  UNL     1      17.933   1.743  -0.786  1.00  0.00           H  
HETATM   49  H2  UNL     1      17.283   0.415   0.205  1.00  0.00           H  
HETATM   50  H3  UNL     1      16.213   1.817  -0.362  1.00  0.00           H  
HETATM   51  H4  UNL     1      17.479   0.005  -2.444  1.00  0.00           H  
HETATM   52  H5  UNL     1      16.014   1.047  -2.504  1.00  0.00           H  
HETATM   53  H6  UNL     1      15.476  -1.346  -2.371  1.00  0.00           H  
HETATM   54  H7  UNL     1      16.320  -1.455  -0.738  1.00  0.00           H  
HETATM   55  H8  UNL     1      14.983   0.251   0.210  1.00  0.00           H  
HETATM   56  H9  UNL     1      14.040   0.504  -1.329  1.00  0.00           H  
HETATM   57  H10 UNL     1      14.102  -2.005   0.449  1.00  0.00           H  
HETATM   58  H11 UNL     1      13.235  -1.863  -1.116  1.00  0.00           H  
HETATM   59  H12 UNL     1      11.915   0.158  -0.090  1.00  0.00           H  
HETATM   60  H13 UNL     1      12.826  -1.491   2.271  1.00  0.00           H  
HETATM   61  H14 UNL     1      11.565   0.549   3.291  1.00  0.00           H  
HETATM   62  H15 UNL     1      10.502  -0.816   2.871  1.00  0.00           H  
HETATM   63  H16 UNL     1      11.113   1.671   1.054  1.00  0.00           H  
HETATM   64  H17 UNL     1       8.872   1.651   0.474  1.00  0.00           H  
HETATM   65  H18 UNL     1       7.410   0.510   2.228  1.00  0.00           H  
HETATM   66  H19 UNL     1       8.617  -0.746   2.480  1.00  0.00           H  
HETATM   67  H20 UNL     1       8.401  -1.505   0.136  1.00  0.00           H  
HETATM   68  H21 UNL     1       6.856  -1.633   1.041  1.00  0.00           H  
HETATM   69  H22 UNL     1       6.194   0.687   0.126  1.00  0.00           H  
HETATM   70  H23 UNL     1       7.701   0.631  -0.833  1.00  0.00           H  
HETATM   71  H24 UNL     1       5.778   0.017  -2.161  1.00  0.00           H  
HETATM   72  H25 UNL     1       6.986  -1.293  -2.091  1.00  0.00           H  
HETATM   73  H26 UNL     1       4.767  -2.211  -1.885  1.00  0.00           H  
HETATM   74  H27 UNL     1       5.565  -2.428  -0.322  1.00  0.00           H  
HETATM   75  H28 UNL     1       4.557  -0.419   0.606  1.00  0.00           H  
HETATM   76  H29 UNL     1       3.280  -1.629   0.094  1.00  0.00           H  
HETATM   77  H30 UNL     1       4.129   0.869  -1.423  1.00  0.00           H  
HETATM   78  H31 UNL     1       2.916  -0.285  -1.999  1.00  0.00           H  
HETATM   79  H32 UNL     1       0.422   1.806   1.004  1.00  0.00           H  
HETATM   80  H33 UNL     1      -0.245   2.151  -1.438  1.00  0.00           H  
HETATM   81  H34 UNL     1      -1.328   2.653  -0.129  1.00  0.00           H  
HETATM   82  H35 UNL     1      -1.502   0.339  -2.113  1.00  0.00           H  
HETATM   83  H36 UNL     1      -2.734   1.602  -1.706  1.00  0.00           H  
HETATM   84  H37 UNL     1      -2.366  -2.114   0.209  1.00  0.00           H  
HETATM   85  H38 UNL     1      -2.593  -1.790  -1.613  1.00  0.00           H  
HETATM   86  H39 UNL     1      -1.068  -1.481  -0.795  1.00  0.00           H  
HETATM   87  H40 UNL     1      -2.657   1.102   2.837  1.00  0.00           H  
HETATM   88  H41 UNL     1      -5.065   0.376   2.172  1.00  0.00           H  
HETATM   89  H42 UNL     1      -4.724   2.117   2.067  1.00  0.00           H  
HETATM   90  H43 UNL     1      -4.441   2.074  -0.297  1.00  0.00           H  
HETATM   91  H44 UNL     1      -4.245   0.148  -1.699  1.00  0.00           H  
HETATM   92  H45 UNL     1      -4.270  -1.718   0.677  1.00  0.00           H  
HETATM   93  H46 UNL     1      -4.500  -2.052  -1.057  1.00  0.00           H  
HETATM   94  H47 UNL     1      -6.655  -2.277  -0.501  1.00  0.00           H  
HETATM   95  H48 UNL     1      -6.433  -1.261   1.000  1.00  0.00           H  
HETATM   96  H49 UNL     1      -6.125  -0.998  -2.547  1.00  0.00           H  
HETATM   97  H50 UNL     1      -6.273   0.859  -2.601  1.00  0.00           H  
HETATM   98  H51 UNL     1      -7.668  -0.192  -2.748  1.00  0.00           H  
HETATM   99  H52 UNL     1      -8.898  -0.161  -1.405  1.00  0.00           H  
HETATM  100  H53 UNL     1      -8.586  -0.268   1.657  1.00  0.00           H  
HETATM  101  H54 UNL     1      -8.364  -2.602   1.106  1.00  0.00           H  
HETATM  102  H55 UNL     1      -8.995  -2.300  -0.624  1.00  0.00           H  
HETATM  103  H56 UNL     1     -10.073  -2.443   0.753  1.00  0.00           H  
HETATM  104  H57 UNL     1     -10.887  -0.649   1.596  1.00  0.00           H  
HETATM  105  H58 UNL     1     -10.507   1.009   1.030  1.00  0.00           H  
HETATM  106  H59 UNL     1     -10.809   0.228  -1.334  1.00  0.00           H  
HETATM  107  H60 UNL     1     -11.289  -1.380  -0.717  1.00  0.00           H  
HETATM  108  H61 UNL     1     -12.663   1.321  -0.305  1.00  0.00           H  
HETATM  109  H62 UNL     1     -13.209   0.051  -1.391  1.00  0.00           H  
HETATM  110  H63 UNL     1     -13.776  -1.444   0.463  1.00  0.00           H  
HETATM  111  H64 UNL     1     -15.449  -0.085  -0.500  1.00  0.00           H  
HETATM  112  H65 UNL     1     -15.562   0.057   1.338  1.00  0.00           H  
HETATM  113  H66 UNL     1     -14.776   1.393   0.379  1.00  0.00           H  
HETATM  114  H67 UNL     1     -12.616   0.828   2.116  1.00  0.00           H  
HETATM  115  H68 UNL     1     -14.218   0.219   2.602  1.00  0.00           H  
HETATM  116  H69 UNL     1     -12.897  -0.934   2.664  1.00  0.00           H  
HETATM  117  H70 UNL     1      -9.115   2.063  -1.229  1.00  0.00           H  
HETATM  118  H71 UNL     1      -8.795   2.012   0.583  1.00  0.00           H  
HETATM  119  H72 UNL     1      -6.960   3.147   0.024  1.00  0.00           H  
HETATM  120  H73 UNL     1      -6.795   2.483  -1.592  1.00  0.00           H  
HETATM  121  H74 UNL     1      -6.718   0.949   1.074  1.00  0.00           H  
HETATM  122  H75 UNL     1      -0.579   0.295   2.332  1.00  0.00           H  
HETATM  123  H76 UNL     1      -0.539  -0.983   1.102  1.00  0.00           H  
CONECT    1    2   48   49   50
CONECT    2    3   51   52
CONECT    3    4   53   54
CONECT    4    5   55   56
CONECT    5    6   57   58
CONECT    6    7    7   59
CONECT    7    8   60
CONECT    8    9   61   62
CONECT    9   10   10   63
CONECT   10   11   64
CONECT   11   12   65   66
CONECT   12   13   67   68
CONECT   13   14   69   70
CONECT   14   15   71   72
CONECT   15   16   73   74
CONECT   16   17   75   76
CONECT   17   18   77   78
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   47   79
CONECT   22   23   80   81
CONECT   23   24   82   83
CONECT   24   25   26   30
CONECT   25   84   85   86
CONECT   26   27   27   47
CONECT   27   28   87
CONECT   28   29   88   89
CONECT   29   30   46   90
CONECT   30   31   91
CONECT   31   32   92   93
CONECT   32   33   94   95
CONECT   33   34   35   46
CONECT   34   96   97   98
CONECT   35   36   44   99
CONECT   36   37   38  100
CONECT   37  101  102  103
CONECT   38   39  104  105
CONECT   39   40  106  107
CONECT   40   41  108  109
CONECT   41   42   43  110
CONECT   42  111  112  113
CONECT   43  114  115  116
CONECT   44   45  117  118
CONECT   45   46  119  120
CONECT   46  121
CONECT   47  122  123
END

HMDB0250173
     RDKit          3D
Cholesterol Linoleate
123126  0  0  0  0  0  0  0  0999 V2000
   13.0227   -1.2003    1.9825 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3843   -2.6364    2.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8111   -3.5506    1.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3742   -3.7482    0.9279 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4159   -2.6933    0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6112   -2.1173   -0.8001 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7713   -0.8706   -1.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8016    0.3276   -0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8303    1.3839   -0.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7706    1.6021   -1.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1497    0.7517   -2.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8131    0.1712   -2.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6276    0.9552   -1.9205 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1279    1.6727   -0.7511 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8338    2.6996   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0456    3.3435    1.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8686    4.1515    0.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6652    3.6623    0.1740 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3743    3.8504   -1.0378 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6890    2.9240    0.8778 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4940    2.4499    0.2762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2375    1.0050    0.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0056    0.5107   -0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1256    1.5208   -0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0930    2.3630   -1.4855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8376    2.4293    0.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5090    2.4853    2.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6767    1.6179    2.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9154    0.5895    1.3015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5001    0.9809   -0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8270   -0.1836   -0.9763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3527   -0.2313   -1.1143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1077    0.2434    0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5549    1.7008   -0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3495   -0.5689    0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1130   -1.0248   -0.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5276    0.2246   -1.6830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4748   -1.6564   -0.5775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5500   -2.8606    0.2476 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8977   -3.4999    0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9779   -2.6938    1.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2514   -3.5801    1.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4820   -1.5426    0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8940   -1.6925    1.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4277   -1.3857    1.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3145    0.0829    1.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6693    3.3260    0.7842 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8433   -0.6098    2.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0222   -0.8653    0.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0752   -1.0031    2.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0517   -3.0313    3.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5063   -2.7039    2.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2588   -3.2681   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3503   -4.5540    1.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0491   -4.2107    1.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2067   -4.6838    0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3182   -1.9328    1.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3840   -3.1923    0.5469 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6164   -2.8744   -1.6203 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9654   -0.7081   -2.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8291    0.0821    0.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8290    0.7949   -0.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0594    2.2904    0.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3028    2.6506   -1.0814 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2139    1.3523   -3.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9149   -0.0598   -2.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8251   -0.7493   -1.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6886   -0.4222   -3.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6047    1.6722   -2.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7248    0.2854   -2.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1189    2.0980   -1.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7342    0.8924    0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1519    3.5320   -0.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7434    2.2915    0.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7959    3.9241    1.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7516    2.5157    1.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5517    4.6059    1.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2435    5.1072    0.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5782    2.7056   -0.7934 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1555    0.7825    1.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1097    0.4357    0.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3286   -0.4663    0.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7322    0.3146   -1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0363    2.2376   -2.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9663    3.4287   -1.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2557    1.9799   -2.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2355    3.1843    2.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4093    1.0844    3.3261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5280    2.2504    2.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2572   -0.2920    1.5784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1729    1.8153   -0.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3831   -1.1186   -0.6400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4118   -0.0240   -2.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5436    0.4780   -1.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6522   -1.2374   -1.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6316    1.8150    0.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0265    2.3279    0.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4518    2.1329   -1.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0069    0.0756    0.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5657   -1.6770   -1.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2513   -0.1888   -2.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7394    0.6584   -2.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1941    0.8791   -1.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9496   -1.8958   -1.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1479   -0.8338   -0.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2156   -2.5987    1.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3185    3.7143    1.7839 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
2,15-Dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0,.0,]heptadec-7-en-5-yl octadeca-9,12-dienoic acid	Generator
Cholesteryl trans-9-trans-12-octadecadienoate	MeSH
Cholesteryl linoleate, (e,Z)-isomer	MeSH
Cholesteryl linolelaidate	MeSH
CLOH	MeSH
Cholesteryl linoleate, (e,e)-isomer	MeSH
Cholesteryl linoleate, (Z,e)-isomer	MeSH
Cholesteryl linoleate	MeSH

Chemical Formula

C₄₅H₇₆O₂

Average Molecular Weight

649.101

Monoisotopic Molecular Weight

648.584531687

IUPAC Name

2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl octadeca-9,12-dienoate

Traditional Name

2,15-dimethyl-14-(6-methylheptan-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-5-yl octadeca-9,12-dienoate

CAS Registry Number

Not Available

SMILES

CCCCCC=CCC=CCCCCCCCC(=O)OC1CCC2(C)C3CCC4(C)C(CCC4C3CC=C2C1)C(C)CCCC(C)C

InChI Identifier

InChI=1S/C45H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h11-12,14-15,26,35-36,38-42H,7-10,13,16-25,27-34H2,1-6H3

InChI Key

NAACPBBQTFFYQB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cholesteryl esters. Cholesteryl esters are compounds containing an esterified cholestane moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Steroid esters

Direct Parent

Cholesteryl esters

Alternative Parents

Substituents

Cholesteryl ester
Cholesterol
Cholestane-skeleton
Delta-5-steroid
Octadecanoid
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

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	10.5	ALOGPS
logP	14.2	ChemAxon
logS	-8	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	205.64 m³·mol⁻¹	ChemAxon
Polarizability	85.31 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	268.182	30932474
DeepCCS	[M-H]-	265.786	30932474
DeepCCS	[M-2H]-	298.67	30932474
DeepCCS	[M+Na]+	274.094	30932474
AllCCS	[M+H]+	262.0	32859911
AllCCS	[M+H-H2O]+	261.7	32859911
AllCCS	[M+NH4]+	262.3	32859911
AllCCS	[M+Na]+	262.4	32859911
AllCCS	[M-H]-	218.4	32859911
AllCCS	[M+Na-2H]-	224.6	32859911
AllCCS	[M+HCOO]-	231.6	32859911

Predicted Kovats Retention Indices

Not Available

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholest-5-en-3-ol (3beta)-, (9Z,12Z)-9,12-octadecadienoate 10V, Positive-QTOF	splash10-015a-7039035000-47b4fa82b20e214ae3a9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholest-5-en-3-ol (3beta)-, (9Z,12Z)-9,12-octadecadienoate 20V, Positive-QTOF	splash10-0ar3-9110000000-4dd080a1ca6afce34307	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholest-5-en-3-ol (3beta)-, (9Z,12Z)-9,12-octadecadienoate 40V, Positive-QTOF	splash10-0693-9000000000-418b033dae70fbd95e3f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholest-5-en-3-ol (3beta)-, (9Z,12Z)-9,12-octadecadienoate 10V, Negative-QTOF	splash10-0002-0010009000-a6b6ac51bf34d1af7171	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholest-5-en-3-ol (3beta)-, (9Z,12Z)-9,12-octadecadienoate 20V, Negative-QTOF	splash10-0002-0013009000-bf1ce724080a4748f7c2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cholest-5-en-3-ol (3beta)-, (9Z,12Z)-9,12-octadecadienoate 40V, Negative-QTOF	splash10-0bti-9534344000-4b4e1bca9ae4b53e7531	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

227041

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Cholest-5-en-3-ol (3beta)-, (9Z,12Z)-9,12-octadecadienoate (HMDB0247126)

MOL for HMDB0247126 (Cholest-5-en-3-ol (3beta)-, (9Z,12Z)-9,12-octadecadienoate)

3D MOL for HMDB0247126 (Cholest-5-en-3-ol (3beta)-, (9Z,12Z)-9,12-octadecadienoate)

3D SDF for HMDB0247126 (Cholest-5-en-3-ol (3beta)-, (9Z,12Z)-9,12-octadecadienoate)

3D-SDF for HMDB0247126 (Cholest-5-en-3-ol (3beta)-, (9Z,12Z)-9,12-octadecadienoate)

PDB for HMDB0247126 (Cholest-5-en-3-ol (3beta)-, (9Z,12Z)-9,12-octadecadienoate)

3D PDB for HMDB0247126 (Cholest-5-en-3-ol (3beta)-, (9Z,12Z)-9,12-octadecadienoate)

SMILES for HMDB0247126 (Cholest-5-en-3-ol (3beta)-, (9Z,12Z)-9,12-octadecadienoate)

INCHI for HMDB0247126 (Cholest-5-en-3-ol (3beta)-, (9Z,12Z)-9,12-octadecadienoate)

Structure for HMDB0247126 (Cholest-5-en-3-ol (3beta)-, (9Z,12Z)-9,12-octadecadienoate)

3D Structure for HMDB0247126 (Cholest-5-en-3-ol (3beta)-, (9Z,12Z)-9,12-octadecadienoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

MS/MS Spectra