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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:56:46 UTC

Update Date

2021-09-26 23:05:43 UTC

HMDB ID

HMDB0252852

Secondary Accession Numbers

None

Metabolite Identification

Common Name

9-Octadecenoic acid (9Z)-, diester with 1,2,3-propanetriol

Description

Glyceryl dioleate, also known as (+--)-1,2-diolein or 1,2-dioleoylglycerol, belongs to the class of organic compounds known as 1,3-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 3. Based on a literature review very few articles have been published on Glyceryl dioleate. This compound has been identified in human blood as reported by (PMID: 31557052 ). 9-octadecenoic acid (9z)-, diester with 1,2,3-propanetriol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 9-Octadecenoic acid (9Z)-, diester with 1,2,3-propanetriol 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


  Mrv1533004171504042D          

 44 43  0  0  0  0            999 V2000
    8.0882   12.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8026   12.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5171   12.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5171   11.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2316   10.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2316   10.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9461    9.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9461    8.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6605    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6605    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2329    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    7.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487    7.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2355    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3789    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0934    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8078    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5223    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5223    6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2368    5.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2368    5.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9512    4.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9512    3.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6657    3.4322    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
  5  6  1  0  0  0  0
  6  7  1  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
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 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
 35 34  1  4  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END

HMDB0252852
     RDKit          3D
9-Octadecenoic acid (9Z)-, diester with 1,2,3-propanetriol
116115  0  0  0  0  0  0  0  0999 V2000
   16.7866    1.2006   -0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0652   -0.1102   -0.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6333   -0.1969   -1.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9221   -1.4984   -2.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6836   -1.6693   -1.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6724   -0.5950   -1.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4323   -0.7640   -0.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7046   -0.7280    0.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4001   -0.9079    1.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9031   -0.0099    2.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6083   -0.2889    2.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6429    0.8300    2.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3025    0.6092    3.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3661    1.7272    2.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1798    1.8020    1.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2457    2.9139    0.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8847    2.7031    1.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3717    1.3741    0.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3945    0.4194    1.7801 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9168    1.2741   -0.2695 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083    0.1499   -0.8825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1031   -0.2868   -0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1770   -0.6428    1.0092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4369   -1.4251   -1.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7303   -1.8116   -0.9410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3900   -2.2690    0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7799   -2.3812    1.2232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8562   -2.6272    0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6999   -1.4177    0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1710   -1.6667    0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5760   -2.1821   -1.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2430   -1.2586   -2.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9178    0.0857   -2.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4295   -0.0072   -2.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0319    1.3449   -2.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8538    1.7272   -1.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3451    0.9348   -0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8693    0.8621   -0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3983    0.0643    0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9360   -0.0763    0.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5950    1.2437    0.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0672    1.2018    0.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7853    0.5797   -0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6060   -0.8670   -0.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5487    1.5686    0.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8879    1.0614   -0.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4619    1.9100   -1.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7775   -0.9522   -0.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2210   -0.2436    0.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0052    0.6674   -2.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5299   -0.1684   -2.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6183   -2.3318   -1.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6058   -1.5968   -3.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9211   -1.7449   -0.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2202   -2.6300   -1.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0867    0.4163   -1.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3539   -0.5452   -2.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9460   -1.7525   -1.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7049    0.0183   -1.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3700   -1.5712    1.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2193    0.1968    1.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8883   -1.8348    1.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4484    0.9087    2.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1858   -1.2129    2.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7055   -0.3143    4.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5414    0.6882    1.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901    1.8020    2.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8793   -0.3212    2.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3288    0.4998    4.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4010    1.6688    3.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8947    2.6763    3.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7534    0.8658    0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1673    1.9451    0.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1702    2.9986   -0.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6448    3.8763    1.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439    3.4465    1.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8494    2.7560    2.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2707    0.3002   -1.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1615   -0.6967   -0.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6491    0.5764   -0.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6973   -1.4879    1.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2952   -2.2790   -1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3621   -1.0596   -2.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0283   -3.3947    0.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9829   -3.1017   -0.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3932   -0.6064   -0.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5118   -1.0470    1.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5218   -2.3779    0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7033   -0.7100    0.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6776   -2.3028   -1.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1924   -3.2180   -1.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6421   -1.7497   -3.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1557   -1.0557   -2.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5613    0.7863   -3.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6572    0.5542   -1.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8453   -0.7116   -1.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6536   -0.4492   -3.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7687    2.0709   -3.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2469    2.7643   -1.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9148   -0.0616   -0.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1092    1.4509    0.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0915    0.3230   -1.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2993    1.8718   -0.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1906    0.5465    1.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0054   -0.9711    0.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2178   -0.7185    1.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1228   -0.6368   -0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2671    1.8936   -0.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2268    1.8141    1.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4240    0.7965    1.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4240    2.2890    0.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5255    1.1309   -1.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9026    0.7722   -0.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9735   -1.0219   -1.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6243   -1.3376   -0.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2089   -1.4689    0.2762 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  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
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 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  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  3
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  2 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  5 54  1  0
  5 55  1  0
  6 56  1  0
  6 57  1  0
  7 58  1  0
  7 59  1  0
  8 60  1  0
  8 61  1  0
  9 62  1  0
 10 63  1  0
 11 64  1  0
 11 65  1  0
 12 66  1  0
 12 67  1  0
 13 68  1  0
 13 69  1  0
 14 70  1  0
 14 71  1  0
 15 72  1  0
 15 73  1  0
 16 74  1  0
 16 75  1  0
 17 76  1  0
 17 77  1  0
 21 78  1  0
 21 79  1  0
 22 80  1  0
 23 81  1  0
 24 82  1  0
 24 83  1  0
 28 84  1  0
 28 85  1  0
 29 86  1  0
 29 87  1  0
 30 88  1  0
 30 89  1  0
 31 90  1  0
 31 91  1  0
 32 92  1  0
 32 93  1  0
 33 94  1  0
 33 95  1  0
 34 96  1  0
 34 97  1  0
 35 98  1  0
 36 99  1  0
 37100  1  0
 37101  1  0
 38102  1  0
 38103  1  0
 39104  1  0
 39105  1  0
 40106  1  0
 40107  1  0
 41108  1  0
 41109  1  0
 42110  1  0
 42111  1  0
 43112  1  0
 43113  1  0
 44114  1  0
 44115  1  0
 44116  1  0
M  END


  Mrv1533004171504042D          

 44 43  0  0  0  0            999 V2000
    8.0882   12.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8026   12.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5171   12.0947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5171   11.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2316   10.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2316   10.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9461    9.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9461    8.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6605    8.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6605    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0895    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8039    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5184    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2329    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9474    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6618    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3763    8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    7.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8052    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5197    6.3197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2342    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9487    7.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6631    8.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3776    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0921    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8065    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5210    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2355    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9499    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6644    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3789    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0934    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8078    7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5223    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.5223    6.3197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2368    5.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2368    5.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9512    4.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9512    3.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6657    3.4322    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
  5  6  1  0  0  0  0
  6  7  1  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
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 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
 35 34  1  4  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252852

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCC=CCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCC=CCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,40H,3-16,21-36H2,1-2H3

> <INCHI_KEY>
DRAWQKGUORNASA-UHFFFAOYSA-N

> <FORMULA>
C39H72O5

> <MOLECULAR_WEIGHT>
621.0

> <EXACT_MASS>
620.537975418

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
82.84343881980097

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-3-(octadec-9-enoyloxy)propyl octadec-9-enoate

> <ALOGPS_LOGP>
10.28

> <JCHEM_LOGP>
13.057525128666665

> <ALOGPS_LOGS>
-7.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.631221427732253

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3975037475099112

> <JCHEM_POLAR_SURFACE_AREA>
72.83000000000001

> <JCHEM_REFRACTIVITY>
188.3361

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.20e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-3-(octadec-9-enoyloxy)propyl octadec-9-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252852
     RDKit          3D
9-Octadecenoic acid (9Z)-, diester with 1,2,3-propanetriol
116115  0  0  0  0  0  0  0  0999 V2000
   16.7866    1.2006   -0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0652   -0.1102   -0.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6333   -0.1969   -1.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9221   -1.4984   -2.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6836   -1.6693   -1.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6724   -0.5950   -1.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4323   -0.7640   -0.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7046   -0.7280    0.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4001   -0.9079    1.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9031   -0.0099    2.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6083   -0.2889    2.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6429    0.8300    2.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3025    0.6092    3.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3661    1.7272    2.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1798    1.8020    1.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2457    2.9139    0.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8847    2.7031    1.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3717    1.3741    0.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3945    0.4194    1.7801 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9168    1.2741   -0.2695 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083    0.1499   -0.8825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1031   -0.2868   -0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1770   -0.6428    1.0092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4369   -1.4251   -1.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7303   -1.8116   -0.9410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3900   -2.2690    0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7799   -2.3812    1.2232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8562   -2.6272    0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6999   -1.4177    0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1710   -1.6667    0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5760   -2.1821   -1.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2430   -1.2586   -2.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9178    0.0857   -2.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4295   -0.0072   -2.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0319    1.3449   -2.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8538    1.7272   -1.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3451    0.9348   -0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8693    0.8621   -0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3983    0.0643    0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9360   -0.0763    0.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5950    1.2437    0.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0672    1.2018    0.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7853    0.5797   -0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6060   -0.8670   -0.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5487    1.5686    0.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8879    1.0614   -0.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4619    1.9100   -1.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7775   -0.9522   -0.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2210   -0.2436    0.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0052    0.6674   -2.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5299   -0.1684   -2.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6183   -2.3318   -1.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6058   -1.5968   -3.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9211   -1.7449   -0.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2202   -2.6300   -1.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0867    0.4163   -1.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3539   -0.5452   -2.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9460   -1.7525   -1.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7049    0.0183   -1.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3700   -1.5712    1.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2193    0.1968    1.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8883   -1.8348    1.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4484    0.9087    2.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1858   -1.2129    2.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7055   -0.3143    4.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5414    0.6882    1.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901    1.8020    2.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8793   -0.3212    2.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3288    0.4998    4.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4010    1.6688    3.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8947    2.6763    3.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7534    0.8658    0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1673    1.9451    0.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1702    2.9986   -0.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6448    3.8763    1.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439    3.4465    1.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8494    2.7560    2.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2707    0.3002   -1.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1615   -0.6967   -0.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6491    0.5764   -0.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6973   -1.4879    1.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2952   -2.2790   -1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3621   -1.0596   -2.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0283   -3.3947    0.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9829   -3.1017   -0.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3932   -0.6064   -0.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5118   -1.0470    1.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5218   -2.3779    0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7033   -0.7100    0.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6776   -2.3028   -1.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1924   -3.2180   -1.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6421   -1.7497   -3.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1557   -1.0557   -2.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5613    0.7863   -3.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6572    0.5542   -1.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8453   -0.7116   -1.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6536   -0.4492   -3.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7687    2.0709   -3.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2469    2.7643   -1.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9148   -0.0616   -0.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1092    1.4509    0.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0915    0.3230   -1.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2993    1.8718   -0.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1906    0.5465    1.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0054   -0.9711    0.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2178   -0.7185    1.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1228   -0.6368   -0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2671    1.8936   -0.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2268    1.8141    1.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4240    0.7965    1.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4240    2.2890    0.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5255    1.1309   -1.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9026    0.7722   -0.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9735   -1.0219   -1.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6243   -1.3376   -0.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2089   -1.4689    0.2762 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  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
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 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  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  3
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  2 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  5 54  1  0
  5 55  1  0
  6 56  1  0
  6 57  1  0
  7 58  1  0
  7 59  1  0
  8 60  1  0
  8 61  1  0
  9 62  1  0
 10 63  1  0
 11 64  1  0
 11 65  1  0
 12 66  1  0
 12 67  1  0
 13 68  1  0
 13 69  1  0
 14 70  1  0
 14 71  1  0
 15 72  1  0
 15 73  1  0
 16 74  1  0
 16 75  1  0
 17 76  1  0
 17 77  1  0
 21 78  1  0
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 24 83  1  0
 28 84  1  0
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 29 87  1  0
 30 88  1  0
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 31 90  1  0
 31 91  1  0
 32 92  1  0
 32 93  1  0
 33 94  1  0
 33 95  1  0
 34 96  1  0
 34 97  1  0
 35 98  1  0
 36 99  1  0
 37100  1  0
 37101  1  0
 38102  1  0
 38103  1  0
 39104  1  0
 39105  1  0
 40106  1  0
 40107  1  0
 41108  1  0
 41109  1  0
 42110  1  0
 42111  1  0
 43112  1  0
 43113  1  0
 44114  1  0
 44115  1  0
 44116  1  0
M  END

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      15.098  22.577   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.432  23.347   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.765  22.577   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.765  21.037   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      19.099  20.267   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.099  18.727   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.433  17.957   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      20.433  16.417   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.766  15.647   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.766  14.107   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      23.100  13.337   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      24.434  14.107   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      25.767  13.337   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      27.101  14.107   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      28.435  13.337   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      29.768  14.107   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      31.102  13.337   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      32.436  14.107   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      32.436  15.647   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      33.769  13.337   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      35.103  14.107   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      36.437  13.337   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      36.437  11.797   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      37.770  14.107   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      39.104  13.337   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      40.438  14.107   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      40.438  15.647   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      41.772  13.337   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      43.105  14.107   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      44.439  13.337   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      45.773  14.107   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      47.106  13.337   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      48.440  14.107   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      49.774  13.337   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      51.107  14.107   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      52.441  13.337   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      53.775  14.107   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      55.108  13.337   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      55.108  11.797   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      56.442  11.027   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      56.442   9.487   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      57.776   8.717   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      57.776   7.177   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      59.109   6.407   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                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43                                                            
MASTER        0    0    0    0    0    0    0    0   44    0   86    0
END

COMPND    HMDB0252852
HETATM    1  C1  UNL     1      16.787   1.201  -0.262  1.00  0.00           C  
HETATM    2  C2  UNL     1      16.065  -0.110  -0.508  1.00  0.00           C  
HETATM    3  C3  UNL     1      15.633  -0.197  -1.934  1.00  0.00           C  
HETATM    4  C4  UNL     1      14.922  -1.498  -2.175  1.00  0.00           C  
HETATM    5  C5  UNL     1      13.684  -1.669  -1.325  1.00  0.00           C  
HETATM    6  C6  UNL     1      12.672  -0.595  -1.576  1.00  0.00           C  
HETATM    7  C7  UNL     1      11.432  -0.764  -0.752  1.00  0.00           C  
HETATM    8  C8  UNL     1      11.705  -0.728   0.735  1.00  0.00           C  
HETATM    9  C9  UNL     1      10.400  -0.908   1.466  1.00  0.00           C  
HETATM   10  C10 UNL     1       9.903  -0.010   2.301  1.00  0.00           C  
HETATM   11  C11 UNL     1       8.608  -0.289   2.968  1.00  0.00           C  
HETATM   12  C12 UNL     1       7.643   0.830   2.545  1.00  0.00           C  
HETATM   13  C13 UNL     1       6.302   0.609   3.171  1.00  0.00           C  
HETATM   14  C14 UNL     1       5.366   1.727   2.753  1.00  0.00           C  
HETATM   15  C15 UNL     1       5.180   1.802   1.277  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.246   2.914   0.890  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.885   2.703   1.495  1.00  0.00           C  
HETATM   18  C18 UNL     1       2.372   1.374   0.994  1.00  0.00           C  
HETATM   19  O1  UNL     1       2.395   0.419   1.780  1.00  0.00           O  
HETATM   20  O2  UNL     1       1.917   1.274  -0.270  1.00  0.00           O  
HETATM   21  C19 UNL     1       1.408   0.150  -0.882  1.00  0.00           C  
HETATM   22  C20 UNL     1       0.103  -0.287  -0.302  1.00  0.00           C  
HETATM   23  O3  UNL     1       0.177  -0.643   1.009  1.00  0.00           O  
HETATM   24  C21 UNL     1      -0.437  -1.425  -1.144  1.00  0.00           C  
HETATM   25  O4  UNL     1      -1.730  -1.812  -0.941  1.00  0.00           O  
HETATM   26  C22 UNL     1      -2.390  -2.269   0.157  1.00  0.00           C  
HETATM   27  O5  UNL     1      -1.780  -2.381   1.223  1.00  0.00           O  
HETATM   28  C23 UNL     1      -3.856  -2.627   0.031  1.00  0.00           C  
HETATM   29  C24 UNL     1      -4.700  -1.418   0.264  1.00  0.00           C  
HETATM   30  C25 UNL     1      -6.171  -1.667   0.140  1.00  0.00           C  
HETATM   31  C26 UNL     1      -6.576  -2.182  -1.218  1.00  0.00           C  
HETATM   32  C27 UNL     1      -6.243  -1.259  -2.349  1.00  0.00           C  
HETATM   33  C28 UNL     1      -6.918   0.086  -2.275  1.00  0.00           C  
HETATM   34  C29 UNL     1      -8.430  -0.007  -2.317  1.00  0.00           C  
HETATM   35  C30 UNL     1      -9.032   1.345  -2.249  1.00  0.00           C  
HETATM   36  C31 UNL     1      -9.854   1.727  -1.311  1.00  0.00           C  
HETATM   37  C32 UNL     1     -10.345   0.935  -0.161  1.00  0.00           C  
HETATM   38  C33 UNL     1     -11.869   0.862  -0.297  1.00  0.00           C  
HETATM   39  C34 UNL     1     -12.398   0.064   0.857  1.00  0.00           C  
HETATM   40  C35 UNL     1     -13.936  -0.076   0.792  1.00  0.00           C  
HETATM   41  C36 UNL     1     -14.595   1.244   0.832  1.00  0.00           C  
HETATM   42  C37 UNL     1     -16.067   1.202   0.844  1.00  0.00           C  
HETATM   43  C38 UNL     1     -16.785   0.580  -0.283  1.00  0.00           C  
HETATM   44  C39 UNL     1     -16.606  -0.867  -0.542  1.00  0.00           C  
HETATM   45  H1  UNL     1      16.549   1.569   0.745  1.00  0.00           H  
HETATM   46  H2  UNL     1      17.888   1.061  -0.311  1.00  0.00           H  
HETATM   47  H3  UNL     1      16.462   1.910  -1.044  1.00  0.00           H  
HETATM   48  H4  UNL     1      16.778  -0.952  -0.323  1.00  0.00           H  
HETATM   49  H5  UNL     1      15.221  -0.244   0.188  1.00  0.00           H  
HETATM   50  H6  UNL     1      15.005   0.667  -2.252  1.00  0.00           H  
HETATM   51  H7  UNL     1      16.530  -0.168  -2.579  1.00  0.00           H  
HETATM   52  H8  UNL     1      15.618  -2.332  -1.943  1.00  0.00           H  
HETATM   53  H9  UNL     1      14.606  -1.597  -3.234  1.00  0.00           H  
HETATM   54  H10 UNL     1      13.921  -1.745  -0.253  1.00  0.00           H  
HETATM   55  H11 UNL     1      13.220  -2.630  -1.635  1.00  0.00           H  
HETATM   56  H12 UNL     1      13.087   0.416  -1.351  1.00  0.00           H  
HETATM   57  H13 UNL     1      12.354  -0.545  -2.641  1.00  0.00           H  
HETATM   58  H14 UNL     1      10.946  -1.753  -1.004  1.00  0.00           H  
HETATM   59  H15 UNL     1      10.705   0.018  -1.051  1.00  0.00           H  
HETATM   60  H16 UNL     1      12.370  -1.571   1.013  1.00  0.00           H  
HETATM   61  H17 UNL     1      12.219   0.197   1.020  1.00  0.00           H  
HETATM   62  H18 UNL     1       9.888  -1.835   1.259  1.00  0.00           H  
HETATM   63  H19 UNL     1      10.448   0.909   2.483  1.00  0.00           H  
HETATM   64  H20 UNL     1       8.186  -1.213   2.543  1.00  0.00           H  
HETATM   65  H21 UNL     1       8.705  -0.314   4.073  1.00  0.00           H  
HETATM   66  H22 UNL     1       7.541   0.688   1.433  1.00  0.00           H  
HETATM   67  H23 UNL     1       8.090   1.802   2.800  1.00  0.00           H  
HETATM   68  H24 UNL     1       5.879  -0.321   2.705  1.00  0.00           H  
HETATM   69  H25 UNL     1       6.329   0.500   4.256  1.00  0.00           H  
HETATM   70  H26 UNL     1       4.401   1.669   3.281  1.00  0.00           H  
HETATM   71  H27 UNL     1       5.895   2.676   3.065  1.00  0.00           H  
HETATM   72  H28 UNL     1       4.753   0.866   0.850  1.00  0.00           H  
HETATM   73  H29 UNL     1       6.167   1.945   0.745  1.00  0.00           H  
HETATM   74  H30 UNL     1       4.170   2.999  -0.222  1.00  0.00           H  
HETATM   75  H31 UNL     1       4.645   3.876   1.324  1.00  0.00           H  
HETATM   76  H32 UNL     1       2.144   3.446   1.088  1.00  0.00           H  
HETATM   77  H33 UNL     1       2.849   2.756   2.588  1.00  0.00           H  
HETATM   78  H34 UNL     1       1.271   0.300  -1.999  1.00  0.00           H  
HETATM   79  H35 UNL     1       2.162  -0.697  -0.859  1.00  0.00           H  
HETATM   80  H36 UNL     1      -0.649   0.576  -0.352  1.00  0.00           H  
HETATM   81  H37 UNL     1       0.697  -1.488   1.136  1.00  0.00           H  
HETATM   82  H38 UNL     1       0.295  -2.279  -1.132  1.00  0.00           H  
HETATM   83  H39 UNL     1      -0.362  -1.060  -2.215  1.00  0.00           H  
HETATM   84  H40 UNL     1      -4.028  -3.395   0.819  1.00  0.00           H  
HETATM   85  H41 UNL     1      -3.983  -3.102  -0.936  1.00  0.00           H  
HETATM   86  H42 UNL     1      -4.393  -0.606  -0.426  1.00  0.00           H  
HETATM   87  H43 UNL     1      -4.512  -1.047   1.293  1.00  0.00           H  
HETATM   88  H44 UNL     1      -6.522  -2.378   0.896  1.00  0.00           H  
HETATM   89  H45 UNL     1      -6.703  -0.710   0.298  1.00  0.00           H  
HETATM   90  H46 UNL     1      -7.678  -2.303  -1.192  1.00  0.00           H  
HETATM   91  H47 UNL     1      -6.192  -3.218  -1.399  1.00  0.00           H  
HETATM   92  H48 UNL     1      -6.642  -1.750  -3.275  1.00  0.00           H  
HETATM   93  H49 UNL     1      -5.156  -1.056  -2.438  1.00  0.00           H  
HETATM   94  H50 UNL     1      -6.561   0.786  -3.035  1.00  0.00           H  
HETATM   95  H51 UNL     1      -6.657   0.554  -1.288  1.00  0.00           H  
HETATM   96  H52 UNL     1      -8.845  -0.712  -1.597  1.00  0.00           H  
HETATM   97  H53 UNL     1      -8.654  -0.449  -3.334  1.00  0.00           H  
HETATM   98  H54 UNL     1      -8.769   2.071  -3.041  1.00  0.00           H  
HETATM   99  H55 UNL     1     -10.247   2.764  -1.355  1.00  0.00           H  
HETATM  100  H56 UNL     1      -9.915  -0.062  -0.064  1.00  0.00           H  
HETATM  101  H57 UNL     1     -10.109   1.451   0.818  1.00  0.00           H  
HETATM  102  H58 UNL     1     -12.091   0.323  -1.242  1.00  0.00           H  
HETATM  103  H59 UNL     1     -12.299   1.872  -0.392  1.00  0.00           H  
HETATM  104  H60 UNL     1     -12.191   0.547   1.835  1.00  0.00           H  
HETATM  105  H61 UNL     1     -12.005  -0.971   0.816  1.00  0.00           H  
HETATM  106  H62 UNL     1     -14.218  -0.719   1.639  1.00  0.00           H  
HETATM  107  H63 UNL     1     -14.123  -0.637  -0.158  1.00  0.00           H  
HETATM  108  H64 UNL     1     -14.267   1.894  -0.047  1.00  0.00           H  
HETATM  109  H65 UNL     1     -14.227   1.814   1.745  1.00  0.00           H  
HETATM  110  H66 UNL     1     -16.424   0.796   1.849  1.00  0.00           H  
HETATM  111  H67 UNL     1     -16.424   2.289   0.913  1.00  0.00           H  
HETATM  112  H68 UNL     1     -16.526   1.131  -1.230  1.00  0.00           H  
HETATM  113  H69 UNL     1     -17.903   0.772  -0.203  1.00  0.00           H  
HETATM  114  H70 UNL     1     -15.974  -1.022  -1.444  1.00  0.00           H  
HETATM  115  H71 UNL     1     -17.624  -1.338  -0.753  1.00  0.00           H  
HETATM  116  H72 UNL     1     -16.209  -1.469   0.276  1.00  0.00           H  
CONECT    1    2   45   46   47
CONECT    2    3   48   49
CONECT    3    4   50   51
CONECT    4    5   52   53
CONECT    5    6   54   55
CONECT    6    7   56   57
CONECT    7    8   58   59
CONECT    8    9   60   61
CONECT    9   10   10   62
CONECT   10   11   63
CONECT   11   12   64   65
CONECT   12   13   66   67
CONECT   13   14   68   69
CONECT   14   15   70   71
CONECT   15   16   72   73
CONECT   16   17   74   75
CONECT   17   18   76   77
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   78   79
CONECT   22   23   24   80
CONECT   23   81
CONECT   24   25   82   83
CONECT   25   26
CONECT   26   27   27   28
CONECT   28   29   84   85
CONECT   29   30   86   87
CONECT   30   31   88   89
CONECT   31   32   90   91
CONECT   32   33   92   93
CONECT   33   34   94   95
CONECT   34   35   96   97
CONECT   35   36   36   98
CONECT   36   37   99
CONECT   37   38  100  101
CONECT   38   39  102  103
CONECT   39   40  104  105
CONECT   40   41  106  107
CONECT   41   42  108  109
CONECT   42   43  110  111
CONECT   43   44  112  113
CONECT   44  114  115  116
END

HMDB0252852
     RDKit          3D
9-Octadecenoic acid (9Z)-, diester with 1,2,3-propanetriol
116115  0  0  0  0  0  0  0  0999 V2000
   16.7866    1.2006   -0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0652   -0.1102   -0.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6333   -0.1969   -1.9340 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9221   -1.4984   -2.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6836   -1.6693   -1.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6724   -0.5950   -1.5761 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4323   -0.7640   -0.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7046   -0.7280    0.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4001   -0.9079    1.4656 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9031   -0.0099    2.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6083   -0.2889    2.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6429    0.8300    2.5452 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3025    0.6092    3.1715 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3661    1.7272    2.7531 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1798    1.8020    1.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2457    2.9139    0.8898 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8847    2.7031    1.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3717    1.3741    0.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3945    0.4194    1.7801 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9168    1.2741   -0.2695 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4083    0.1499   -0.8825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1031   -0.2868   -0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1770   -0.6428    1.0092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4369   -1.4251   -1.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7303   -1.8116   -0.9410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3900   -2.2690    0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7799   -2.3812    1.2232 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8562   -2.6272    0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6999   -1.4177    0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1710   -1.6667    0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5760   -2.1821   -1.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2430   -1.2586   -2.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9178    0.0857   -2.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4295   -0.0072   -2.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0319    1.3449   -2.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8538    1.7272   -1.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3451    0.9348   -0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8693    0.8621   -0.2969 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3983    0.0643    0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9360   -0.0763    0.7916 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5950    1.2437    0.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0672    1.2018    0.8441 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.7853    0.5797   -0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
  -16.6060   -0.8670   -0.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5487    1.5686    0.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.8879    1.0614   -0.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4619    1.9100   -1.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7775   -0.9522   -0.3228 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2210   -0.2436    0.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.0052    0.6674   -2.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.5299   -0.1684   -2.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6183   -2.3318   -1.9429 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6058   -1.5968   -3.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9211   -1.7449   -0.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2202   -2.6300   -1.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0867    0.4163   -1.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3539   -0.5452   -2.6411 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9460   -1.7525   -1.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7049    0.0183   -1.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3700   -1.5712    1.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2193    0.1968    1.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8883   -1.8348    1.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4484    0.9087    2.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1858   -1.2129    2.5426 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7055   -0.3143    4.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5414    0.6882    1.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901    1.8020    2.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8793   -0.3212    2.7053 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3288    0.4998    4.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4010    1.6688    3.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8947    2.6763    3.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7534    0.8658    0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1673    1.9451    0.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1702    2.9986   -0.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6448    3.8763    1.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439    3.4465    1.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8494    2.7560    2.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2707    0.3002   -1.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1615   -0.6967   -0.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6491    0.5764   -0.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6973   -1.4879    1.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2952   -2.2790   -1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3621   -1.0596   -2.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0283   -3.3947    0.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9829   -3.1017   -0.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3932   -0.6064   -0.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5118   -1.0470    1.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5218   -2.3779    0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7033   -0.7100    0.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6776   -2.3028   -1.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1924   -3.2180   -1.3994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6421   -1.7497   -3.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1557   -1.0557   -2.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5613    0.7863   -3.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6572    0.5542   -1.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8453   -0.7116   -1.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6536   -0.4492   -3.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7687    2.0709   -3.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2469    2.7643   -1.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9148   -0.0616   -0.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1092    1.4509    0.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0915    0.3230   -1.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2993    1.8718   -0.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1906    0.5465    1.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0054   -0.9711    0.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2178   -0.7185    1.6391 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1228   -0.6368   -0.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2671    1.8936   -0.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2268    1.8141    1.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4240    0.7965    1.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.4240    2.2890    0.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5255    1.1309   -1.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.9026    0.7722   -0.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.9735   -1.0219   -1.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
  -17.6243   -1.3376   -0.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2089   -1.4689    0.2762 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  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
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 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  2  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  2  3
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  2 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  5 54  1  0
  5 55  1  0
  6 56  1  0
  6 57  1  0
  7 58  1  0
  7 59  1  0
  8 60  1  0
  8 61  1  0
  9 62  1  0
 10 63  1  0
 11 64  1  0
 11 65  1  0
 12 66  1  0
 12 67  1  0
 13 68  1  0
 13 69  1  0
 14 70  1  0
 14 71  1  0
 15 72  1  0
 15 73  1  0
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 16 75  1  0
 17 76  1  0
 17 77  1  0
 21 78  1  0
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 22 80  1  0
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 28 84  1  0
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 29 87  1  0
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 32 92  1  0
 32 93  1  0
 33 94  1  0
 33 95  1  0
 34 96  1  0
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 35 98  1  0
 36 99  1  0
 37100  1  0
 37101  1  0
 38102  1  0
 38103  1  0
 39104  1  0
 39105  1  0
 40106  1  0
 40107  1  0
 41108  1  0
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 42110  1  0
 42111  1  0
 43112  1  0
 43113  1  0
 44114  1  0
 44115  1  0
 44116  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Glyceryl dioleic acid	Generator
(+--)-1,2-Diolein	MeSH
(+--)-1,2-Dioleoylglycerol	MeSH
1,2-Diolein	MeSH
1,2-Dioleoyl-DL-glycerol	MeSH
1,2-Dioleoyl-rac-glycerol	MeSH
1,2-Dioleoylglycerol	MeSH
1,2-Glyceryl dioleate	MeSH
9-Octadecenoic acid (9Z)-, 1,1'-(1-(hydroxymethyl)-1,2-ethanediyl) ester	MeSH
9-Octadecenoic acid (9Z)-, 1-(hydroxymethyl)-1,2-ethanediyl ester	MeSH
9-Octadecenoic acid (9Z)-, diester with 1,2,3-propanetriol	MeSH
9-Octadecenoic acid (Z)-, 1-(hydroxymethyl)-1,2-ethanediyl ester	MeSH
Di-oleoylglycerol	MeSH
Diolein	MeSH
Dioleoylglycerol	MeSH
Glycerol dioleate	MeSH
Glyceryl 1,2-dioleate	MeSH
Oleic acid diglyceride	MeSH
2-Hydroxy-3-(octadec-9-enoyloxy)propyl octadec-9-enoic acid	Generator

Chemical Formula

C₃₉H₇₂O₅

Average Molecular Weight

621.0

Monoisotopic Molecular Weight

620.537975418

IUPAC Name

2-hydroxy-3-(octadec-9-enoyloxy)propyl octadec-9-enoate

Traditional Name

2-hydroxy-3-(octadec-9-enoyloxy)propyl octadec-9-enoate

CAS Registry Number

Not Available

SMILES

CCCCCCCCC=CCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCC=CCCCCCCCC

InChI Identifier

InChI=1S/C39H72O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-35-37(40)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,37,40H,3-16,21-36H2,1-2H3

InChI Key

DRAWQKGUORNASA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,3-diacylglycerols. These are diacylglycerols containing a glycerol acylated at positions 1 and 3.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerolipids

Sub Class

Diradylglycerols

Direct Parent

1,3-diacylglycerols

Alternative Parents

Substituents

1,3-acyl-sn-glycerol
Fatty acid ester
Fatty acyl
Dicarboxylic acid or derivatives
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

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	10.28	ALOGPS
logP	13.06	ChemAxon
logS	-7.7	ALOGPS
pKa (Strongest Acidic)	13.63	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	36	ChemAxon
Refractivity	188.34 m³·mol⁻¹	ChemAxon
Polarizability	82.84 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	254.861	30932474
DeepCCS	[M-H]-	252.269	30932474
DeepCCS	[M-2H]-	286.793	30932474
DeepCCS	[M+Na]+	262.022	30932474
AllCCS	[M+H]+	265.6	32859911
AllCCS	[M+H-H2O]+	265.1	32859911
AllCCS	[M+NH4]+	265.9	32859911
AllCCS	[M+Na]+	266.0	32859911
AllCCS	[M-H]-	250.2	32859911
AllCCS	[M+Na-2H]-	255.9	32859911
AllCCS	[M+HCOO]-	262.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
9-Octadecenoic acid (9Z)-, diester with 1,2,3-propanetriol	CCCCCCCCC=CCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCC=CCCCCCCCC	4225.8	Standard polar	33892256
9-Octadecenoic acid (9Z)-, diester with 1,2,3-propanetriol	CCCCCCCCC=CCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCC=CCCCCCCCC	4036.0	Standard non polar	33892256
9-Octadecenoic acid (9Z)-, diester with 1,2,3-propanetriol	CCCCCCCCC=CCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCC=CCCCCCCCC	4431.7	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 - 9-Octadecenoic acid (9Z)-, diester with 1,2,3-propanetriol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 9-Octadecenoic acid (9Z)-, diester with 1,2,3-propanetriol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	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 - 9-Octadecenoic acid (9Z)-, diester with 1,2,3-propanetriol 10V, Positive-QTOF	splash10-00di-0111009000-cb1aae8253b036501970	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Octadecenoic acid (9Z)-, diester with 1,2,3-propanetriol 20V, Positive-QTOF	splash10-0avr-6956303000-753103c43c20bcd37f63	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Octadecenoic acid (9Z)-, diester with 1,2,3-propanetriol 40V, Positive-QTOF	splash10-052f-9201110000-a0056f8dbeb8a2d82757	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Octadecenoic acid (9Z)-, diester with 1,2,3-propanetriol 10V, Negative-QTOF	splash10-014i-0015009000-f29a8b11d7fb0771a99f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Octadecenoic acid (9Z)-, diester with 1,2,3-propanetriol 20V, Negative-QTOF	splash10-0310-1079003000-63a0f1a799259285fc77	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 9-Octadecenoic acid (9Z)-, diester with 1,2,3-propanetriol 40V, Negative-QTOF	splash10-001i-2092000000-4b2a52a310a6f1a5c242	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

30613

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

33120

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 9-Octadecenoic acid (9Z)-, diester with 1,2,3-propanetriol (HMDB0252852)

MOL for HMDB0252852 (9-Octadecenoic acid (9Z)-, diester with 1,2,3-propanetriol)

3D MOL for HMDB0252852 (9-Octadecenoic acid (9Z)-, diester with 1,2,3-propanetriol)

3D SDF for HMDB0252852 (9-Octadecenoic acid (9Z)-, diester with 1,2,3-propanetriol)

3D-SDF for HMDB0252852 (9-Octadecenoic acid (9Z)-, diester with 1,2,3-propanetriol)

PDB for HMDB0252852 (9-Octadecenoic acid (9Z)-, diester with 1,2,3-propanetriol)

3D PDB for HMDB0252852 (9-Octadecenoic acid (9Z)-, diester with 1,2,3-propanetriol)

SMILES for HMDB0252852 (9-Octadecenoic acid (9Z)-, diester with 1,2,3-propanetriol)

INCHI for HMDB0252852 (9-Octadecenoic acid (9Z)-, diester with 1,2,3-propanetriol)

Structure for HMDB0252852 (9-Octadecenoic acid (9Z)-, diester with 1,2,3-propanetriol)

3D Structure for HMDB0252852 (9-Octadecenoic acid (9Z)-, diester with 1,2,3-propanetriol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra