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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 21:48:05 UTC

Update Date

2022-11-23 22:29:21 UTC

HMDB ID

HMDB0259286

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Tritriacontanoic acid

Description

Psyllic acid, also known as psyllate, belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms. Based on a literature review very few articles have been published on Psyllic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Tritriacontanoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Tritriacontanoic acid 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


  Mrv1533004241501522D          

 35 34  0  0  0  0            999 V2000
   17.1336   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8480   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5625   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2770   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9914   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7059   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4204   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1349   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8493   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5638   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2783   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9927   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7072   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4217   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1362   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8506   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5651   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2796   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9940   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7085   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4230   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1374   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8519   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5664   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2809   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9953   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7098   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4243   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1387   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8532   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5677   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2822   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9966   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7111   11.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.9966    9.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 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  1  0  0  0  0
 19 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
 25 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
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  END

HMDB0259286
     RDKit          3D
tritriacontanoic acid
101100  0  0  0  0  0  0  0  0999 V2000
  -11.8134    3.4399   -1.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1730    2.2065   -2.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0488    0.9782   -1.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6276    0.8657   -1.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5350   -0.3784   -0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0759   -0.4606    0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9713   -1.6750    1.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5984   -1.9286    1.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6424   -2.1092    0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2337   -2.3736    0.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6374   -1.2666    1.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5994    0.0382    0.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0237    1.1734    1.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6200    1.0067    2.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6584    0.8218    1.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2421    0.6498    1.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7291    0.4779    0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4758   -0.7084   -0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5022   -0.7863   -1.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9319   -0.9124   -1.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0110   -2.1552   -0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3466   -2.4824    0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9668   -1.5870    1.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3514   -0.2086    0.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3696   -0.1668   -0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7176    1.2458   -0.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6635    1.5205   -1.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0867    1.1202   -1.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4765   -0.2801   -1.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9074   -0.6509   -1.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9678   -0.1353   -0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3268    1.2938   -0.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5062    1.4425    0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9771    0.4500    0.9179 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0241    2.6977    0.5539 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8124    3.7958   -2.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5840    4.2356   -2.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8055    3.2803   -0.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5264    2.0536   -3.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2180    2.2480   -2.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7125    1.0889   -0.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2851    0.0674   -2.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9454    0.7234   -2.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.7952   -1.2797   -0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2197   -0.3245    0.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8226    0.4460    0.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4500   -0.4510   -0.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6934   -1.5587    1.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2952   -2.5826    0.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6460   -2.8597    2.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3468   -1.1107    2.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9834   -3.0027   -0.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6384   -1.2675   -0.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1722   -3.3313    1.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6007   -2.4813   -0.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1828   -1.2348    2.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5842   -1.5848    1.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6413    0.3058    0.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0530   -0.1131    0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0743    2.0891    1.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6431    1.4001    2.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4702    0.2526    2.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3047    1.9858    2.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7619    1.7194    0.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9405   -0.1117    0.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2577   -0.2794    2.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0765    1.4575    2.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7402    0.3114    0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439    1.3895   -0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5086   -0.6339   -0.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3950   -1.6440    0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3052   -1.7173   -2.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3930    0.1083   -2.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5678   -1.0514   -1.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1224    0.0186   -0.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5891   -2.9962   -0.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2627   -2.0105    0.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3279   -3.5622    0.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0313   -2.5278   -0.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3354   -1.5557    2.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9146   -2.0881    1.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6394    0.5690    0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9579    0.1366    1.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1585   -0.8672   -0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7653   -0.5520   -1.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7814    1.8667   -0.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0726    1.7362    0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6080    2.6644   -1.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1745    1.1309   -2.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5920    1.6125   -2.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5310    1.6711   -0.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8846   -0.9349   -1.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2044   -0.6547   -0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1836   -0.5139   -2.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9230   -1.7940   -1.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8527   -0.5147    0.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9352   -0.6872   -0.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5850    1.9745   -0.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7252    1.6502   -1.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9636    2.9604    0.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
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 31 98  1  0
 32 99  1  0
 32100  1  0
 35101  1  0
M  END


  Mrv1533004241501522D          

 35 34  0  0  0  0            999 V2000
   17.1336   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.8480   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5625   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2770   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9914   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.7059   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4204   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1349   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8493   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5638   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2783   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9927   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.7072   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4217   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1362   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8506   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5651   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2796   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9940   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7085   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4230   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1374   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8519   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5664   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2809   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9953   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7098   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4243   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1387   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.8532   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5677   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2822   11.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9966   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.7111   11.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.9966    9.8921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 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  1  0  0  0  0
 19 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
 25 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
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259286

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H66O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33(34)35/h2-32H2,1H3,(H,34,35)

> <INCHI_KEY>
HQRWEDFDJHDPJC-UHFFFAOYSA-N

> <FORMULA>
C33H66O2

> <MOLECULAR_WEIGHT>
494.889

> <EXACT_MASS>
494.506281365

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
70.8670644043432

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tritriacontanoic acid

> <ALOGPS_LOGP>
10.55

> <JCHEM_LOGP>
13.814250082666666

> <ALOGPS_LOGS>
-7.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.952019655228562

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
155.30060000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
31

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
psyllic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0259286
     RDKit          3D
tritriacontanoic acid
101100  0  0  0  0  0  0  0  0999 V2000
  -11.8134    3.4399   -1.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1730    2.2065   -2.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0488    0.9782   -1.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6276    0.8657   -1.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5350   -0.3784   -0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0759   -0.4606    0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9713   -1.6750    1.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5984   -1.9286    1.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6424   -2.1092    0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2337   -2.3736    0.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6374   -1.2666    1.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5994    0.0382    0.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0237    1.1734    1.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6200    1.0067    2.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6584    0.8218    1.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2421    0.6498    1.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7291    0.4779    0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4758   -0.7084   -0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5022   -0.7863   -1.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9319   -0.9124   -1.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0110   -2.1552   -0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3466   -2.4824    0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9668   -1.5870    1.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3514   -0.2086    0.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3696   -0.1668   -0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7176    1.2458   -0.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6635    1.5205   -1.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0867    1.1202   -1.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4765   -0.2801   -1.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9074   -0.6509   -1.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9678   -0.1353   -0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3268    1.2938   -0.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5062    1.4425    0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9771    0.4500    0.9179 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0241    2.6977    0.5539 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8124    3.7958   -2.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5840    4.2356   -2.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8055    3.2803   -0.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5264    2.0536   -3.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2180    2.2480   -2.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7125    1.0889   -0.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2851    0.0674   -2.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9454    0.7234   -2.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3052    1.7663   -0.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7952   -1.2797   -0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2197   -0.3245    0.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8226    0.4460    0.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4500   -0.4510   -0.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6934   -1.5587    1.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2952   -2.5826    0.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6460   -2.8597    2.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3468   -1.1107    2.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9834   -3.0027   -0.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6384   -1.2675   -0.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1722   -3.3313    1.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6007   -2.4813   -0.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1828   -1.2348    2.6544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5842   -1.5848    1.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6413    0.3058    0.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0530   -0.1131    0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0743    2.0891    1.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6431    1.4001    2.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4702    0.2526    2.9770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3047    1.9858    2.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7619    1.7194    0.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9405   -0.1117    0.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2577   -0.2794    2.1516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0765    1.4575    2.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7402    0.3114    0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8439    1.3895   -0.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5086   -0.6339   -0.9975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3950   -1.6440    0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3052   -1.7173   -2.1610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3930    0.1083   -2.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5678   -1.0514   -1.9462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1224    0.0186   -0.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5891   -2.9962   -0.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2627   -2.0105    0.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3279   -3.5622    0.6655 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0313   -2.5278   -0.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3354   -1.5557    2.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9146   -2.0881    1.7104 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6394    0.5690    0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9579    0.1366    1.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1585   -0.8672   -0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7653   -0.5520   -1.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7814    1.8667   -0.6743 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0726    1.7362    0.5316 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6080    2.6644   -1.7087 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1745    1.1309   -2.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5920    1.6125   -2.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5310    1.6711   -0.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8846   -0.9349   -1.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2044   -0.6547   -0.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1836   -0.5139   -2.5720 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9230   -1.7940   -1.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8527   -0.5147    0.4435 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9352   -0.6872   -0.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5850    1.9745   -0.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7252    1.6502   -1.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9636    2.9604    0.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
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 17 18  1  0
 18 19  1  0
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 21 22  1  0
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 24 25  1  0
 25 26  1  0
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 28 29  1  0
 29 30  1  0
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 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
  1 36  1  0
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 32100  1  0
 35101  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      31.983  20.005   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      33.316  20.775   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      34.650  20.005   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      35.984  20.775   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      37.317  20.005   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      38.651  20.775   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      39.985  20.005   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      41.318  20.775   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      42.652  20.005   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      43.986  20.775   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      45.319  20.005   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      46.653  20.775   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      47.987  20.005   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      49.320  20.775   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      50.654  20.005   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      51.988  20.775   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      53.322  20.005   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      54.655  20.775   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      55.989  20.005   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      57.323  20.775   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      58.656  20.005   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      59.990  20.775   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      61.324  20.005   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      62.657  20.775   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      63.991  20.005   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      65.325  20.775   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      66.658  20.005   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      67.992  20.775   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      69.326  20.005   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      70.659  20.775   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      71.993  20.005   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      73.327  20.775   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      74.660  20.005   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      75.994  20.775   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      74.660  18.465   0.000  0.00  0.00           O+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                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   68    0
END

COMPND    HMDB0259286
HETATM    1  C1  UNL     1     -11.813   3.440  -1.791  1.00  0.00           C  
HETATM    2  C2  UNL     1     -12.173   2.206  -2.550  1.00  0.00           C  
HETATM    3  C3  UNL     1     -12.049   0.978  -1.667  1.00  0.00           C  
HETATM    4  C4  UNL     1     -10.628   0.866  -1.188  1.00  0.00           C  
HETATM    5  C5  UNL     1     -10.535  -0.378  -0.305  1.00  0.00           C  
HETATM    6  C6  UNL     1      -9.076  -0.461   0.162  1.00  0.00           C  
HETATM    7  C7  UNL     1      -8.971  -1.675   1.025  1.00  0.00           C  
HETATM    8  C8  UNL     1      -7.598  -1.929   1.583  1.00  0.00           C  
HETATM    9  C9  UNL     1      -6.642  -2.109   0.435  1.00  0.00           C  
HETATM   10  C10 UNL     1      -5.234  -2.374   0.865  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.637  -1.267   1.702  1.00  0.00           C  
HETATM   12  C12 UNL     1      -4.599   0.038   0.972  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.024   1.173   1.742  1.00  0.00           C  
HETATM   14  C14 UNL     1      -2.620   1.007   2.193  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.658   0.822   1.017  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.242   0.650   1.526  1.00  0.00           C  
HETATM   17  C17 UNL     1       0.729   0.478   0.416  1.00  0.00           C  
HETATM   18  C18 UNL     1       0.476  -0.708  -0.468  1.00  0.00           C  
HETATM   19  C19 UNL     1       1.502  -0.786  -1.558  1.00  0.00           C  
HETATM   20  C20 UNL     1       2.932  -0.912  -1.037  1.00  0.00           C  
HETATM   21  C21 UNL     1       3.011  -2.155  -0.235  1.00  0.00           C  
HETATM   22  C22 UNL     1       4.347  -2.482   0.295  1.00  0.00           C  
HETATM   23  C23 UNL     1       4.967  -1.587   1.262  1.00  0.00           C  
HETATM   24  C24 UNL     1       5.351  -0.209   0.972  1.00  0.00           C  
HETATM   25  C25 UNL     1       6.370  -0.167  -0.204  1.00  0.00           C  
HETATM   26  C26 UNL     1       6.718   1.246  -0.453  1.00  0.00           C  
HETATM   27  C27 UNL     1       7.664   1.521  -1.537  1.00  0.00           C  
HETATM   28  C28 UNL     1       9.087   1.120  -1.479  1.00  0.00           C  
HETATM   29  C29 UNL     1       9.476  -0.280  -1.319  1.00  0.00           C  
HETATM   30  C30 UNL     1      10.907  -0.651  -1.473  1.00  0.00           C  
HETATM   31  C31 UNL     1      11.968  -0.135  -0.629  1.00  0.00           C  
HETATM   32  C32 UNL     1      12.327   1.294  -0.587  1.00  0.00           C  
HETATM   33  C33 UNL     1      13.506   1.442   0.354  1.00  0.00           C  
HETATM   34  O1  UNL     1      13.977   0.450   0.918  1.00  0.00           O  
HETATM   35  O2  UNL     1      14.024   2.698   0.554  1.00  0.00           O  
HETATM   36  H1  UNL     1     -10.812   3.796  -2.136  1.00  0.00           H  
HETATM   37  H2  UNL     1     -12.584   4.236  -2.009  1.00  0.00           H  
HETATM   38  H3  UNL     1     -11.806   3.280  -0.700  1.00  0.00           H  
HETATM   39  H4  UNL     1     -11.526   2.054  -3.446  1.00  0.00           H  
HETATM   40  H5  UNL     1     -13.218   2.248  -2.921  1.00  0.00           H  
HETATM   41  H6  UNL     1     -12.712   1.089  -0.774  1.00  0.00           H  
HETATM   42  H7  UNL     1     -12.285   0.067  -2.250  1.00  0.00           H  
HETATM   43  H8  UNL     1      -9.945   0.723  -2.034  1.00  0.00           H  
HETATM   44  H9  UNL     1     -10.305   1.766  -0.627  1.00  0.00           H  
HETATM   45  H10 UNL     1     -10.795  -1.280  -0.878  1.00  0.00           H  
HETATM   46  H11 UNL     1     -11.220  -0.324   0.558  1.00  0.00           H  
HETATM   47  H12 UNL     1      -8.823   0.446   0.748  1.00  0.00           H  
HETATM   48  H13 UNL     1      -8.450  -0.451  -0.727  1.00  0.00           H  
HETATM   49  H14 UNL     1      -9.693  -1.559   1.860  1.00  0.00           H  
HETATM   50  H15 UNL     1      -9.295  -2.583   0.473  1.00  0.00           H  
HETATM   51  H16 UNL     1      -7.646  -2.860   2.167  1.00  0.00           H  
HETATM   52  H17 UNL     1      -7.347  -1.111   2.259  1.00  0.00           H  
HETATM   53  H18 UNL     1      -6.983  -3.003  -0.132  1.00  0.00           H  
HETATM   54  H19 UNL     1      -6.638  -1.267  -0.269  1.00  0.00           H  
HETATM   55  H20 UNL     1      -5.172  -3.331   1.405  1.00  0.00           H  
HETATM   56  H21 UNL     1      -4.601  -2.481  -0.039  1.00  0.00           H  
HETATM   57  H22 UNL     1      -5.183  -1.235   2.654  1.00  0.00           H  
HETATM   58  H23 UNL     1      -3.584  -1.585   1.906  1.00  0.00           H  
HETATM   59  H24 UNL     1      -5.641   0.306   0.700  1.00  0.00           H  
HETATM   60  H25 UNL     1      -4.053  -0.113   0.019  1.00  0.00           H  
HETATM   61  H26 UNL     1      -4.074   2.089   1.111  1.00  0.00           H  
HETATM   62  H27 UNL     1      -4.643   1.400   2.638  1.00  0.00           H  
HETATM   63  H28 UNL     1      -2.470   0.253   2.977  1.00  0.00           H  
HETATM   64  H29 UNL     1      -2.305   1.986   2.652  1.00  0.00           H  
HETATM   65  H30 UNL     1      -1.762   1.719   0.403  1.00  0.00           H  
HETATM   66  H31 UNL     1      -1.940  -0.112   0.530  1.00  0.00           H  
HETATM   67  H32 UNL     1      -0.258  -0.279   2.152  1.00  0.00           H  
HETATM   68  H33 UNL     1       0.077   1.457   2.186  1.00  0.00           H  
HETATM   69  H34 UNL     1       1.740   0.311   0.894  1.00  0.00           H  
HETATM   70  H35 UNL     1       0.844   1.390  -0.200  1.00  0.00           H  
HETATM   71  H36 UNL     1      -0.509  -0.634  -0.997  1.00  0.00           H  
HETATM   72  H37 UNL     1       0.395  -1.644   0.117  1.00  0.00           H  
HETATM   73  H38 UNL     1       1.305  -1.717  -2.161  1.00  0.00           H  
HETATM   74  H39 UNL     1       1.393   0.108  -2.202  1.00  0.00           H  
HETATM   75  H40 UNL     1       3.568  -1.051  -1.946  1.00  0.00           H  
HETATM   76  H41 UNL     1       3.122   0.019  -0.521  1.00  0.00           H  
HETATM   77  H42 UNL     1       2.589  -2.996  -0.869  1.00  0.00           H  
HETATM   78  H43 UNL     1       2.263  -2.011   0.623  1.00  0.00           H  
HETATM   79  H44 UNL     1       4.328  -3.562   0.666  1.00  0.00           H  
HETATM   80  H45 UNL     1       5.031  -2.528  -0.621  1.00  0.00           H  
HETATM   81  H46 UNL     1       4.335  -1.556   2.239  1.00  0.00           H  
HETATM   82  H47 UNL     1       5.915  -2.088   1.710  1.00  0.00           H  
HETATM   83  H48 UNL     1       4.639   0.569   0.833  1.00  0.00           H  
HETATM   84  H49 UNL     1       5.958   0.137   1.895  1.00  0.00           H  
HETATM   85  H50 UNL     1       7.159  -0.867  -0.031  1.00  0.00           H  
HETATM   86  H51 UNL     1       5.765  -0.552  -1.065  1.00  0.00           H  
HETATM   87  H52 UNL     1       5.781   1.867  -0.674  1.00  0.00           H  
HETATM   88  H53 UNL     1       7.073   1.736   0.532  1.00  0.00           H  
HETATM   89  H54 UNL     1       7.608   2.664  -1.709  1.00  0.00           H  
HETATM   90  H55 UNL     1       7.175   1.131  -2.498  1.00  0.00           H  
HETATM   91  H56 UNL     1       9.592   1.613  -2.360  1.00  0.00           H  
HETATM   92  H57 UNL     1       9.531   1.671  -0.568  1.00  0.00           H  
HETATM   93  H58 UNL     1       8.885  -0.935  -1.988  1.00  0.00           H  
HETATM   94  H59 UNL     1       9.204  -0.655  -0.259  1.00  0.00           H  
HETATM   95  H60 UNL     1      11.184  -0.514  -2.572  1.00  0.00           H  
HETATM   96  H61 UNL     1      10.923  -1.794  -1.378  1.00  0.00           H  
HETATM   97  H62 UNL     1      11.853  -0.515   0.443  1.00  0.00           H  
HETATM   98  H63 UNL     1      12.935  -0.687  -0.930  1.00  0.00           H  
HETATM   99  H64 UNL     1      11.585   1.975  -0.165  1.00  0.00           H  
HETATM  100  H65 UNL     1      12.725   1.650  -1.565  1.00  0.00           H  
HETATM  101  H66 UNL     1      14.964   2.960   0.246  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3   39   40
CONECT    3    4   41   42
CONECT    4    5   43   44
CONECT    5    6   45   46
CONECT    6    7   47   48
CONECT    7    8   49   50
CONECT    8    9   51   52
CONECT    9   10   53   54
CONECT   10   11   55   56
CONECT   11   12   57   58
CONECT   12   13   59   60
CONECT   13   14   61   62
CONECT   14   15   63   64
CONECT   15   16   65   66
CONECT   16   17   67   68
CONECT   17   18   69   70
CONECT   18   19   71   72
CONECT   19   20   73   74
CONECT   20   21   75   76
CONECT   21   22   77   78
CONECT   22   23   79   80
CONECT   23   24   81   82
CONECT   24   25   83   84
CONECT   25   26   85   86
CONECT   26   27   87   88
CONECT   27   28   89   90
CONECT   28   29   91   92
CONECT   29   30   93   94
CONECT   30   31   95   96
CONECT   31   32   97   98
CONECT   32   33   99  100
CONECT   33   34   34   35
CONECT   35  101
END

HMDB0259286
     RDKit          3D
tritriacontanoic acid
101100  0  0  0  0  0  0  0  0999 V2000
  -11.8134    3.4399   -1.7909 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1730    2.2065   -2.5496 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0488    0.9782   -1.6670 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6276    0.8657   -1.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5350   -0.3784   -0.3052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0759   -0.4606    0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9713   -1.6750    1.0254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5984   -1.9286    1.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6424   -2.1092    0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2337   -2.3736    0.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6374   -1.2666    1.7022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5994    0.0382    0.9720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0237    1.1734    1.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6200    1.0067    2.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6584    0.8218    1.0168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2421    0.6498    1.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7291    0.4779    0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4758   -0.7084   -0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5022   -0.7863   -1.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9319   -0.9124   -1.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0110   -2.1552   -0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3466   -2.4824    0.2948 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9668   -1.5870    1.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3514   -0.2086    0.9723 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3696   -0.1668   -0.2042 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7176    1.2458   -0.4528 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6635    1.5205   -1.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0867    1.1202   -1.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4765   -0.2801   -1.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9074   -0.6509   -1.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9678   -0.1353   -0.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3268    1.2938   -0.5866 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5062    1.4425    0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9771    0.4500    0.9179 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0241    2.6977    0.5539 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8124    3.7958   -2.1362 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5840    4.2356   -2.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8055    3.2803   -0.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5264    2.0536   -3.4455 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2180    2.2480   -2.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7125    1.0889   -0.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2851    0.0674   -2.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9454    0.7234   -2.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3052    1.7663   -0.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7952   -1.2797   -0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2197   -0.3245    0.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8226    0.4460    0.7483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4500   -0.4510   -0.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6934   -1.5587    1.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2952   -2.5826    0.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6460   -2.8597    2.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3468   -1.1107    2.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9834   -3.0027   -0.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6384   -1.2675   -0.2693 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
Psyllate	Generator

Chemical Formula

C₃₃H₆₆O₂

Average Molecular Weight

494.889

Monoisotopic Molecular Weight

494.506281365

IUPAC Name

tritriacontanoic acid

Traditional Name

psyllic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O

InChI Identifier

InChI=1S/C33H66O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33(34)35/h2-32H2,1H3,(H,34,35)

InChI Key

HQRWEDFDJHDPJC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as very long-chain fatty acids. These are fatty acids with an aliphatic tail that contains at least 22 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Very long-chain fatty acids

Alternative Parents

Substituents

Very long-chain fatty acid
Straight chain fatty acid
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Straight chain fatty acids (LMFA01010033 )

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	10.55	ALOGPS
logP	13.81	ChemAxon
logS	-7.6	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	31	ChemAxon
Refractivity	155.3 m³·mol⁻¹	ChemAxon
Polarizability	70.87 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]+	226.135	30932474
DeepCCS	[M-H]-	223.777	30932474
DeepCCS	[M-2H]-	256.695	30932474
DeepCCS	[M+Na]+	232.385	30932474
AllCCS	[M+H]+	249.7	32859911
AllCCS	[M+H-H2O]+	248.2	32859911
AllCCS	[M+NH4]+	251.0	32859911
AllCCS	[M+Na]+	251.4	32859911
AllCCS	[M-H]-	229.3	32859911
AllCCS	[M+Na-2H]-	232.8	32859911
AllCCS	[M+HCOO]-	236.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
tritriacontanoic acid	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O	4866.0	Standard polar	33892256
tritriacontanoic acid	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O	3383.0	Standard non polar	33892256
tritriacontanoic acid	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O	3670.2	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 - Tritriacontanoic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-5970000000-e1aca1cbc0dac249071b	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tritriacontanoic acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tritriacontanoic acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Tritriacontanoic acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	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

157945

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Psyllic acid

METLIN ID

Not Available

PubChem Compound

Not Available

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 Tritriacontanoic acid (HMDB0259286)

MOL for HMDB0259286 (Tritriacontanoic acid)

3D MOL for HMDB0259286 (Tritriacontanoic acid)

3D SDF for HMDB0259286 (Tritriacontanoic acid)

3D-SDF for HMDB0259286 (Tritriacontanoic acid)

PDB for HMDB0259286 (Tritriacontanoic acid)

3D PDB for HMDB0259286 (Tritriacontanoic acid)

SMILES for HMDB0259286 (Tritriacontanoic acid)

INCHI for HMDB0259286 (Tritriacontanoic acid)

Structure for HMDB0259286 (Tritriacontanoic acid)

3D Structure for HMDB0259286 (Tritriacontanoic acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra