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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:57:05 UTC

Update Date

2022-11-23 22:29:18 UTC

HMDB ID

HMDB0256466

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Phosphatidylbutanol

Description

Phosphatidylbutanol belongs to the class of organic compounds known as glycerophospholipids. These are derivatives of glycerophosphoric acid that contains at least one O-acyl, or O-alkyl, or O-(1-alkenyl) group attached to the glycerol residue. Based on a literature review a significant number of articles have been published on Phosphatidylbutanol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Phosphatidylbutanol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Phosphatidylbutanol 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

  Mrv1652309112118572D          

 50 49  0  0  0  0            999 V2000
   15.3730    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8020    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5164    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2309    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9454    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6599    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3743    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0888    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8033    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5177    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2322    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9467    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6612    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3756    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0901    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0901    8.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.8046    9.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5190    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2335    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2335   10.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9480   10.9381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.9480   11.7631    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.1230   11.7631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.7730   11.7631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.9480   12.5881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.6624   13.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6624   13.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9480   14.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9480   15.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9480    9.2881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.6624    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6624   10.5256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.3769    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0914    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8059    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5203    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2348    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9493    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.6637    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3782    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0927    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8072    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8072   10.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5216   10.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5216   11.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2361   12.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2361   13.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9506   13.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9506   14.2381    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
  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  2  0  0  0  0
 16 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  2  0  0  0  0
 23 25  1  0  0  0  0
 23 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
 20 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 41 40  1  4  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END

HMDB0256466
     RDKit          3D
phosphatidylbutanol
129128  0  0  0  0  0  0  0  0999 V2000
   -4.2080   -6.6568   -2.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3050   -6.7336   -0.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2178   -5.9148   -0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2335   -5.9318    1.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5461   -5.3831    1.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5863   -5.3857    3.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4817   -4.5406    3.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5710   -4.5646    5.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4924   -3.7397    5.9708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6082   -3.1101    5.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5356   -2.2873    5.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8649   -2.7945    5.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8289   -1.8707    6.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2788   -2.2052    5.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5959   -2.1879    4.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3121   -0.8777    3.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1218    0.2820    4.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7336    1.5458    3.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7638    2.2502    4.0655 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3963    2.0316    2.5244 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9743    3.2366    1.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0621    4.2555    1.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6049    5.4771    1.2521 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490    6.2616    1.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1661    5.8450    2.9457 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1255    7.5278    1.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4749    7.8652   -0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9977    6.8788   -1.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5155    6.7880   -1.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8357    5.8740   -2.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0220    6.2768   -3.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3254    5.3749   -4.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8118    3.9712   -4.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1145    3.0615   -5.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3540    2.9307   -5.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7445    2.3797   -3.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2764    2.2920   -3.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6350    1.7512   -2.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0885    1.5763   -2.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7781    0.6239   -3.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4219    2.9128    0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4286    2.3010   -0.2623 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9014    1.9209   -1.7968 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.0692    1.2351   -2.5110 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5749    3.3430   -2.6641 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5362    0.9158   -1.7890 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9852   -0.3860   -1.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8771   -1.4098   -1.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9310   -1.2421   -3.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6226   -1.3676   -4.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1506   -6.7622   -2.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5536   -5.6743   -2.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8134   -7.4416   -2.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1640   -7.8118   -0.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3147   -6.4384   -0.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2422   -6.2875   -0.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3225   -4.8563   -0.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0839   -6.9844    1.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3905   -5.3119    1.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3350   -6.1039    1.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7460   -4.3789    1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5482   -4.9700    3.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4283   -6.4206    3.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4971   -4.9669    3.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5680   -3.4763    3.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5561   -4.1581    5.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4689   -5.6126    5.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4576   -3.6719    7.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6645   -3.1962    4.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6370   -2.2215    6.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6848   -1.2413    5.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9054   -2.7876    4.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9418   -3.8252    5.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6797   -1.9531    7.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6107   -0.8218    5.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5355   -3.2135    6.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9392   -1.4831    6.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7010   -2.3650    4.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181   -2.9857    3.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2523   -0.5560    3.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5157   -0.9751    2.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9199    0.3733    5.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1836    0.0569    4.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275    3.6268    2.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3897    4.4940    2.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9679    3.8950    1.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0105    7.5886    1.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4854    8.3969    1.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1004    8.8631   -0.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6011    7.9328   -0.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5403    5.9351   -1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    7.3745   -2.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3033    6.3385   -0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0899    7.8050   -1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2492    5.9028   -1.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1464    4.8204   -1.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0842    6.3675   -3.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5681    7.3026   -3.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7659    5.4708   -4.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4508    5.7560   -5.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7889    3.5410   -3.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8934    3.9704   -4.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3044    3.3335   -6.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5602    2.0396   -5.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9338    3.8310   -5.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6991    2.1608   -5.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4101    2.9776   -2.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3702    1.3364   -3.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6566    1.7045   -4.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6164    3.3659   -3.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1897    2.4196   -1.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1445    0.7616   -2.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2603    1.1991   -1.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5827    2.5801   -2.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6448   -0.4282   -2.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5625    2.2424    0.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1341    3.8337   -0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8946    3.2378   -3.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6253   -0.5812   -0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6325   -0.4724   -2.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3198   -1.4053   -0.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5008   -0.6993   -4.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8944   -1.0024   -5.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8697   -2.4215   -4.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
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  9 10  2  3
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 50129  1  0
M  END

  Mrv1652309112118572D          

 50 49  0  0  0  0            999 V2000
   15.3730    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8020    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5164    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2309    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9454    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6599    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3743    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0888    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8033    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5177    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2322    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9467    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6612    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3756    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0901    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0901    8.4631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.8046    9.7006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5190    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2335    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2335   10.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9480   10.9381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.9480   11.7631    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   28.1230   11.7631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.7730   11.7631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.9480   12.5881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.6624   13.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6624   13.8256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9480   14.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9480   15.0631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9480    9.2881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   36.8072    9.7006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8072   10.5256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5216   10.9381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5216   11.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2361   12.1756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2361   13.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9506   13.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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
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 29 30  1  0  0  0  0
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 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256466

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCCC)OC(=O)CCCCCCCC=CCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C41H79O8P/c1-4-7-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(43)49-39(38-48-50(44,45)47-36-9-6-3)37-46-40(42)34-32-30-28-26-24-22-19-17-15-13-11-8-5-2/h20-21,39H,4-19,22-38H2,1-3H3,(H,44,45)

> <INCHI_KEY>
VGYAFLVECFJNOQ-UHFFFAOYSA-N

> <FORMULA>
C41H79O8P

> <MOLECULAR_WEIGHT>
731.049

> <EXACT_MASS>
730.551256502

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
92.3162983361459

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butoxy[3-(hexadecanoyloxy)-2-(octadec-9-enoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
9.45

> <JCHEM_LOGP>
14.108603161333331

> <ALOGPS_LOGS>
-7.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9157471139831657

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309061392

> <JCHEM_POLAR_SURFACE_AREA>
108.36000000000001

> <JCHEM_REFRACTIVITY>
207.24629999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.03e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butoxy(3-(hexadecanoyloxy)-2-(octadec-9-enoyloxy)propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0256466
     RDKit          3D
phosphatidylbutanol
129128  0  0  0  0  0  0  0  0999 V2000
   -4.2080   -6.6568   -2.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3050   -6.7336   -0.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2178   -5.9148   -0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2335   -5.9318    1.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5461   -5.3831    1.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5863   -5.3857    3.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4817   -4.5406    3.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5710   -4.5646    5.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4924   -3.7397    5.9708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6082   -3.1101    5.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5356   -2.2873    5.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8649   -2.7945    5.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8289   -1.8707    6.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2788   -2.2052    5.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5959   -2.1879    4.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3121   -0.8777    3.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1218    0.2820    4.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7336    1.5458    3.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7638    2.2502    4.0655 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3963    2.0316    2.5244 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9743    3.2366    1.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0621    4.2555    1.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6049    5.4771    1.2521 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490    6.2616    1.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1661    5.8450    2.9457 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1255    7.5278    1.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4749    7.8652   -0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9977    6.8788   -1.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5155    6.7880   -1.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8357    5.8740   -2.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0220    6.2768   -3.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3254    5.3749   -4.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8118    3.9712   -4.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1145    3.0615   -5.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3540    2.9307   -5.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7445    2.3797   -3.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2764    2.2920   -3.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6350    1.7512   -2.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0885    1.5763   -2.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7781    0.6239   -3.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4219    2.9128    0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4286    2.3010   -0.2623 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9014    1.9209   -1.7968 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.0692    1.2351   -2.5110 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5749    3.3430   -2.6641 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5362    0.9158   -1.7890 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9852   -0.3860   -1.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8771   -1.4098   -1.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9310   -1.2421   -3.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6226   -1.3676   -4.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1506   -6.7622   -2.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5536   -5.6743   -2.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8134   -7.4416   -2.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1640   -7.8118   -0.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3147   -6.4384   -0.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2422   -6.2875   -0.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3225   -4.8563   -0.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0839   -6.9844    1.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3905   -5.3119    1.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3350   -6.1039    1.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7460   -4.3789    1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5482   -4.9700    3.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4283   -6.4206    3.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4971   -4.9669    3.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5680   -3.4763    3.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5561   -4.1581    5.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4689   -5.6126    5.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4576   -3.6719    7.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6645   -3.1962    4.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6370   -2.2215    6.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6848   -1.2413    5.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9054   -2.7876    4.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9418   -3.8252    5.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6797   -1.9531    7.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6107   -0.8218    5.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5355   -3.2135    6.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9392   -1.4831    6.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7010   -2.3650    4.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181   -2.9857    3.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2523   -0.5560    3.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5157   -0.9751    2.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9199    0.3733    5.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1836    0.0569    4.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275    3.6268    2.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3897    4.4940    2.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9679    3.8950    1.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0105    7.5886    1.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4854    8.3969    1.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1004    8.8631   -0.4243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6011    7.9328   -0.1797 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5403    5.9351   -1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2607    7.3745   -2.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3033    6.3385   -0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0899    7.8050   -1.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2492    5.9028   -1.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1464    4.8204   -1.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0842    6.3675   -3.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5681    7.3026   -3.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7659    5.4708   -4.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4508    5.7560   -5.4612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7889    3.5410   -3.3675 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8934    3.9704   -4.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3044    3.3335   -6.3921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5602    2.0396   -5.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9338    3.8310   -5.3568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6991    2.1608   -5.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4101    2.9776   -2.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3702    1.3364   -3.6612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6566    1.7045   -4.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6164    3.3659   -3.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1897    2.4196   -1.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1445    0.7616   -2.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2603    1.1991   -1.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5827    2.5801   -2.2594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6448   -0.4282   -2.7201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8636    0.8534   -3.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3070    0.6825   -4.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5625    2.2424    0.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1341    3.8337   -0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8946    3.2378   -3.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6253   -0.5812   -0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6325   -0.4724   -2.7648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3198   -1.4053   -0.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3677   -2.4014   -1.9906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2108   -2.1007   -2.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3086   -0.3275   -2.9375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008   -0.6993   -4.4482 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8944   -1.0024   -5.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8697   -2.4215   -4.5328 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
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  9 10  2  3
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M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      28.696  18.108   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      30.030  17.338   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      31.364  18.108   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      32.697  17.338   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      34.031  18.108   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      35.365  17.338   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      36.698  18.108   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      38.032  17.338   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      39.366  18.108   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      40.699  17.338   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      42.033  18.108   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      43.367  17.338   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      44.700  18.108   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      46.034  17.338   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      47.368  18.108   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      48.702  17.338   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      48.702  15.798   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      50.035  18.108   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      51.369  17.338   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      52.703  18.108   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      52.703  19.648   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      54.036  20.418   0.000  0.00  0.00           O+0
HETATM   23  P   UNK     0      54.036  21.958   0.000  0.00  0.00           P+0
HETATM   24  O   UNK     0      52.496  21.958   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      55.576  21.958   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      54.036  23.498   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      55.370  24.268   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      55.370  25.808   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      54.036  26.578   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      54.036  28.118   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      54.036  17.338   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      55.370  18.108   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      55.370  19.648   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      56.704  17.338   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      58.037  18.108   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      59.371  17.338   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      60.705  18.108   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      62.038  17.338   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      63.372  18.108   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      64.706  17.338   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      66.039  18.108   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      67.373  17.338   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      68.707  18.108   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      68.707  19.648   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      70.040  20.418   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      70.040  21.958   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      71.374  22.728   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      71.374  24.268   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      72.708  25.038   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      72.708  26.578   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   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   31                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25   26                                             
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   23   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29                                                            
CONECT   31   20   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0   98    0
END

COMPND    HMDB0256466
HETATM    1  C1  UNL     1      -4.208  -6.657  -2.421  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.305  -6.734  -0.899  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.218  -5.915  -0.275  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.234  -5.932   1.219  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.546  -5.383   1.752  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.586  -5.386   3.259  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.482  -4.541   3.863  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.571  -4.565   5.369  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.492  -3.740   5.971  1.00  0.00           C  
HETATM   10  C10 UNL     1      -1.608  -3.110   5.225  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.536  -2.287   5.838  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.865  -2.795   5.468  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.829  -1.871   6.126  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.279  -2.205   5.864  1.00  0.00           C  
HETATM   15  C15 UNL     1       3.596  -2.188   4.384  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.312  -0.878   3.746  1.00  0.00           C  
HETATM   17  C17 UNL     1       4.122   0.282   4.335  1.00  0.00           C  
HETATM   18  C18 UNL     1       3.734   1.546   3.651  1.00  0.00           C  
HETATM   19  O1  UNL     1       2.764   2.250   4.066  1.00  0.00           O  
HETATM   20  O2  UNL     1       4.396   2.032   2.524  1.00  0.00           O  
HETATM   21  C19 UNL     1       3.974   3.237   1.898  1.00  0.00           C  
HETATM   22  C20 UNL     1       5.062   4.255   1.825  1.00  0.00           C  
HETATM   23  O3  UNL     1       4.605   5.477   1.252  1.00  0.00           O  
HETATM   24  C21 UNL     1       3.649   6.262   1.828  1.00  0.00           C  
HETATM   25  O4  UNL     1       3.166   5.845   2.946  1.00  0.00           O  
HETATM   26  C22 UNL     1       3.125   7.528   1.296  1.00  0.00           C  
HETATM   27  C23 UNL     1       3.475   7.865  -0.100  1.00  0.00           C  
HETATM   28  C24 UNL     1       2.998   6.879  -1.148  1.00  0.00           C  
HETATM   29  C25 UNL     1       1.516   6.788  -1.022  1.00  0.00           C  
HETATM   30  C26 UNL     1       0.836   5.874  -2.006  1.00  0.00           C  
HETATM   31  C27 UNL     1       1.022   6.277  -3.424  1.00  0.00           C  
HETATM   32  C28 UNL     1       0.325   5.375  -4.405  1.00  0.00           C  
HETATM   33  C29 UNL     1       0.812   3.971  -4.363  1.00  0.00           C  
HETATM   34  C30 UNL     1       0.115   3.061  -5.339  1.00  0.00           C  
HETATM   35  C31 UNL     1      -1.354   2.931  -5.150  1.00  0.00           C  
HETATM   36  C32 UNL     1      -1.744   2.380  -3.796  1.00  0.00           C  
HETATM   37  C33 UNL     1      -3.276   2.292  -3.755  1.00  0.00           C  
HETATM   38  C34 UNL     1      -3.635   1.751  -2.416  1.00  0.00           C  
HETATM   39  C35 UNL     1      -5.088   1.576  -2.144  1.00  0.00           C  
HETATM   40  C36 UNL     1      -5.778   0.624  -3.084  1.00  0.00           C  
HETATM   41  C37 UNL     1       3.422   2.913   0.509  1.00  0.00           C  
HETATM   42  O5  UNL     1       4.429   2.301  -0.262  1.00  0.00           O  
HETATM   43  P1  UNL     1       3.901   1.921  -1.797  1.00  0.00           P  
HETATM   44  O6  UNL     1       5.069   1.235  -2.511  1.00  0.00           O  
HETATM   45  O7  UNL     1       3.575   3.343  -2.664  1.00  0.00           O  
HETATM   46  O8  UNL     1       2.536   0.916  -1.789  1.00  0.00           O  
HETATM   47  C38 UNL     1       2.985  -0.386  -1.870  1.00  0.00           C  
HETATM   48  C39 UNL     1       1.877  -1.410  -1.872  1.00  0.00           C  
HETATM   49  C40 UNL     1       0.931  -1.242  -3.020  1.00  0.00           C  
HETATM   50  C41 UNL     1       1.623  -1.368  -4.355  1.00  0.00           C  
HETATM   51  H1  UNL     1      -3.151  -6.762  -2.730  1.00  0.00           H  
HETATM   52  H2  UNL     1      -4.554  -5.674  -2.787  1.00  0.00           H  
HETATM   53  H3  UNL     1      -4.813  -7.442  -2.902  1.00  0.00           H  
HETATM   54  H4  UNL     1      -4.164  -7.812  -0.614  1.00  0.00           H  
HETATM   55  H5  UNL     1      -5.315  -6.438  -0.586  1.00  0.00           H  
HETATM   56  H6  UNL     1      -2.242  -6.288  -0.637  1.00  0.00           H  
HETATM   57  H7  UNL     1      -3.323  -4.856  -0.603  1.00  0.00           H  
HETATM   58  H8  UNL     1      -3.084  -6.984   1.543  1.00  0.00           H  
HETATM   59  H9  UNL     1      -2.390  -5.312   1.600  1.00  0.00           H  
HETATM   60  H10 UNL     1      -5.335  -6.104   1.420  1.00  0.00           H  
HETATM   61  H11 UNL     1      -4.746  -4.379   1.336  1.00  0.00           H  
HETATM   62  H12 UNL     1      -5.548  -4.970   3.583  1.00  0.00           H  
HETATM   63  H13 UNL     1      -4.428  -6.421   3.604  1.00  0.00           H  
HETATM   64  H14 UNL     1      -2.497  -4.967   3.598  1.00  0.00           H  
HETATM   65  H15 UNL     1      -3.568  -3.476   3.536  1.00  0.00           H  
HETATM   66  H16 UNL     1      -4.556  -4.158   5.701  1.00  0.00           H  
HETATM   67  H17 UNL     1      -3.469  -5.613   5.753  1.00  0.00           H  
HETATM   68  H18 UNL     1      -2.458  -3.672   7.061  1.00  0.00           H  
HETATM   69  H19 UNL     1      -1.664  -3.196   4.156  1.00  0.00           H  
HETATM   70  H20 UNL     1      -0.637  -2.222   6.936  1.00  0.00           H  
HETATM   71  H21 UNL     1      -0.685  -1.241   5.441  1.00  0.00           H  
HETATM   72  H22 UNL     1       0.905  -2.788   4.368  1.00  0.00           H  
HETATM   73  H23 UNL     1       0.942  -3.825   5.811  1.00  0.00           H  
HETATM   74  H24 UNL     1       1.680  -1.953   7.226  1.00  0.00           H  
HETATM   75  H25 UNL     1       1.611  -0.822   5.861  1.00  0.00           H  
HETATM   76  H26 UNL     1       3.535  -3.214   6.242  1.00  0.00           H  
HETATM   77  H27 UNL     1       3.939  -1.483   6.366  1.00  0.00           H  
HETATM   78  H28 UNL     1       4.701  -2.365   4.305  1.00  0.00           H  
HETATM   79  H29 UNL     1       3.118  -2.986   3.819  1.00  0.00           H  
HETATM   80  H30 UNL     1       2.252  -0.556   3.827  1.00  0.00           H  
HETATM   81  H31 UNL     1       3.516  -0.975   2.659  1.00  0.00           H  
HETATM   82  H32 UNL     1       3.920   0.373   5.400  1.00  0.00           H  
HETATM   83  H33 UNL     1       5.184   0.057   4.095  1.00  0.00           H  
HETATM   84  H34 UNL     1       3.128   3.627   2.471  1.00  0.00           H  
HETATM   85  H35 UNL     1       5.390   4.494   2.857  1.00  0.00           H  
HETATM   86  H36 UNL     1       5.968   3.895   1.298  1.00  0.00           H  
HETATM   87  H37 UNL     1       2.010   7.589   1.402  1.00  0.00           H  
HETATM   88  H38 UNL     1       3.485   8.397   1.941  1.00  0.00           H  
HETATM   89  H39 UNL     1       3.100   8.863  -0.424  1.00  0.00           H  
HETATM   90  H40 UNL     1       4.601   7.933  -0.180  1.00  0.00           H  
HETATM   91  H41 UNL     1       3.540   5.935  -1.034  1.00  0.00           H  
HETATM   92  H42 UNL     1       3.261   7.375  -2.134  1.00  0.00           H  
HETATM   93  H43 UNL     1       1.303   6.339  -0.009  1.00  0.00           H  
HETATM   94  H44 UNL     1       1.090   7.805  -1.025  1.00  0.00           H  
HETATM   95  H45 UNL     1      -0.249   5.903  -1.753  1.00  0.00           H  
HETATM   96  H46 UNL     1       1.146   4.820  -1.880  1.00  0.00           H  
HETATM   97  H47 UNL     1       2.084   6.367  -3.728  1.00  0.00           H  
HETATM   98  H48 UNL     1       0.568   7.303  -3.566  1.00  0.00           H  
HETATM   99  H49 UNL     1      -0.766   5.471  -4.220  1.00  0.00           H  
HETATM  100  H50 UNL     1       0.451   5.756  -5.461  1.00  0.00           H  
HETATM  101  H51 UNL     1       0.789   3.541  -3.367  1.00  0.00           H  
HETATM  102  H52 UNL     1       1.893   3.970  -4.698  1.00  0.00           H  
HETATM  103  H53 UNL     1       0.304   3.334  -6.392  1.00  0.00           H  
HETATM  104  H54 UNL     1       0.560   2.040  -5.176  1.00  0.00           H  
HETATM  105  H55 UNL     1      -1.934   3.831  -5.357  1.00  0.00           H  
HETATM  106  H56 UNL     1      -1.699   2.161  -5.898  1.00  0.00           H  
HETATM  107  H57 UNL     1      -1.410   2.978  -2.951  1.00  0.00           H  
HETATM  108  H58 UNL     1      -1.370   1.336  -3.661  1.00  0.00           H  
HETATM  109  H59 UNL     1      -3.657   1.705  -4.596  1.00  0.00           H  
HETATM  110  H60 UNL     1      -3.616   3.366  -3.800  1.00  0.00           H  
HETATM  111  H61 UNL     1      -3.190   2.420  -1.652  1.00  0.00           H  
HETATM  112  H62 UNL     1      -3.145   0.762  -2.275  1.00  0.00           H  
HETATM  113  H63 UNL     1      -5.260   1.199  -1.113  1.00  0.00           H  
HETATM  114  H64 UNL     1      -5.583   2.580  -2.259  1.00  0.00           H  
HETATM  115  H65 UNL     1      -5.645  -0.428  -2.720  1.00  0.00           H  
HETATM  116  H66 UNL     1      -6.864   0.853  -3.097  1.00  0.00           H  
HETATM  117  H67 UNL     1      -5.307   0.682  -4.066  1.00  0.00           H  
HETATM  118  H68 UNL     1       2.562   2.242   0.544  1.00  0.00           H  
HETATM  119  H69 UNL     1       3.134   3.834  -0.021  1.00  0.00           H  
HETATM  120  H70 UNL     1       3.895   3.238  -3.600  1.00  0.00           H  
HETATM  121  H71 UNL     1       3.625  -0.581  -0.978  1.00  0.00           H  
HETATM  122  H72 UNL     1       3.633  -0.472  -2.765  1.00  0.00           H  
HETATM  123  H73 UNL     1       1.320  -1.405  -0.937  1.00  0.00           H  
HETATM  124  H74 UNL     1       2.368  -2.401  -1.991  1.00  0.00           H  
HETATM  125  H75 UNL     1       0.211  -2.101  -2.961  1.00  0.00           H  
HETATM  126  H76 UNL     1       0.309  -0.327  -2.937  1.00  0.00           H  
HETATM  127  H77 UNL     1       2.501  -0.699  -4.448  1.00  0.00           H  
HETATM  128  H78 UNL     1       0.894  -1.002  -5.137  1.00  0.00           H  
HETATM  129  H79 UNL     1       1.870  -2.422  -4.533  1.00  0.00           H  
CONECT    1    2   51   52   53
CONECT    2    3   54   55
CONECT    3    4   56   57
CONECT    4    5   58   59
CONECT    5    6   60   61
CONECT    6    7   62   63
CONECT    7    8   64   65
CONECT    8    9   66   67
CONECT    9   10   10   68
CONECT   10   11   69
CONECT   11   12   70   71
CONECT   12   13   72   73
CONECT   13   14   74   75
CONECT   14   15   76   77
CONECT   15   16   78   79
CONECT   16   17   80   81
CONECT   17   18   82   83
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   41   84
CONECT   22   23   85   86
CONECT   23   24
CONECT   24   25   25   26
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  101  102
CONECT   34   35  103  104
CONECT   35   36  105  106
CONECT   36   37  107  108
CONECT   37   38  109  110
CONECT   38   39  111  112
CONECT   39   40  113  114
CONECT   40  115  116  117
CONECT   41   42  118  119
CONECT   42   43
CONECT   43   44   44   45   46
CONECT   45  120
CONECT   46   47
CONECT   47   48  121  122
CONECT   48   49  123  124
CONECT   49   50  125  126
CONECT   50  127  128  129
END

HMDB0256466
     RDKit          3D
phosphatidylbutanol
129128  0  0  0  0  0  0  0  0999 V2000
   -4.2080   -6.6568   -2.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3050   -6.7336   -0.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2178   -5.9148   -0.2753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2335   -5.9318    1.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5461   -5.3831    1.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5863   -5.3857    3.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4817   -4.5406    3.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5710   -4.5646    5.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4924   -3.7397    5.9708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6082   -3.1101    5.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5356   -2.2873    5.8378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8649   -2.7945    5.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8289   -1.8707    6.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2788   -2.2052    5.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5959   -2.1879    4.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3121   -0.8777    3.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1218    0.2820    4.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7336    1.5458    3.6512 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7638    2.2502    4.0655 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3963    2.0316    2.5244 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9743    3.2366    1.8984 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0621    4.2555    1.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6049    5.4771    1.2521 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490    6.2616    1.8277 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1661    5.8450    2.9457 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1255    7.5278    1.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4749    7.8652   -0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9977    6.8788   -1.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5155    6.7880   -1.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8357    5.8740   -2.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0220    6.2768   -3.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3254    5.3749   -4.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8118    3.9712   -4.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1145    3.0615   -5.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3540    2.9307   -5.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7445    2.3797   -3.7959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2764    2.2920   -3.7546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6350    1.7512   -2.4158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0885    1.5763   -2.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7781    0.6239   -3.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4219    2.9128    0.5088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4286    2.3010   -0.2623 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9014    1.9209   -1.7968 P   0  0  0  0  0  5  0  0  0  0  0  0
    5.0692    1.2351   -2.5110 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5749    3.3430   -2.6641 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5362    0.9158   -1.7890 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9852   -0.3860   -1.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8771   -1.4098   -1.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9310   -1.2421   -3.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6226   -1.3676   -4.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1506   -6.7622   -2.7302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5536   -5.6743   -2.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8134   -7.4416   -2.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1640   -7.8118   -0.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3147   -6.4384   -0.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2422   -6.2875   -0.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3225   -4.8563   -0.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0839   -6.9844    1.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3905   -5.3119    1.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3350   -6.1039    1.4201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7460   -4.3789    1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5482   -4.9700    3.5829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4283   -6.4206    3.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4971   -4.9669    3.5985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5680   -3.4763    3.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5561   -4.1581    5.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4689   -5.6126    5.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4576   -3.6719    7.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6645   -3.1962    4.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6370   -2.2215    6.9360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6848   -1.2413    5.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9054   -2.7876    4.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9418   -3.8252    5.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6797   -1.9531    7.2261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6107   -0.8218    5.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5355   -3.2135    6.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9392   -1.4831    6.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7010   -2.3650    4.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1181   -2.9857    3.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2523   -0.5560    3.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5157   -0.9751    2.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9199    0.3733    5.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1836    0.0569    4.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1275    3.6268    2.4705 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3897    4.4940    2.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9679    3.8950    1.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0105    7.5886    1.4015 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
Butoxy[3-(hexadecanoyloxy)-2-(octadec-9-enoyloxy)propoxy]phosphinate	HMDB

Chemical Formula

C₄₁H₇₉O₈P

Average Molecular Weight

731.049

Monoisotopic Molecular Weight

730.551256502

IUPAC Name

butoxy[3-(hexadecanoyloxy)-2-(octadec-9-enoyloxy)propoxy]phosphinic acid

Traditional Name

butoxy(3-(hexadecanoyloxy)-2-(octadec-9-enoyloxy)propoxy)phosphinic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCCC)OC(=O)CCCCCCCC=CCCCCCCCC

InChI Identifier

InChI=1S/C41H79O8P/c1-4-7-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(43)49-39(38-48-50(44,45)47-36-9-6-3)37-46-40(42)34-32-30-28-26-24-22-19-17-15-13-11-8-5-2/h20-21,39H,4-19,22-38H2,1-3H3,(H,44,45)

InChI Key

VGYAFLVECFJNOQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glycerophospholipids. These are derivatives of glycerophosphoric acid that contains at least one O-acyl, or O-alkyl, or O-(1-alkenyl) group attached to the glycerol residue.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Not Available

Direct Parent

Glycerophospholipids

Alternative Parents

Substituents

Glycerophospholipid
Fatty acid ester
Dialkyl phosphate
Dicarboxylic acid or derivatives
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Fatty acyl
Carboxylic acid ester
Carboxylic acid derivative
Organooxygen compound
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
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)

Source

Exogenous

Exogenous (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	9.45	ALOGPS
logP	14.11	ChemAxon
logS	-7.2	ALOGPS
pKa (Strongest Acidic)	1.92	ChemAxon
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	108.36 Å²	ChemAxon
Rotatable Bond Count	41	ChemAxon
Refractivity	207.25 m³·mol⁻¹	ChemAxon
Polarizability	92.32 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]+	283.632	30932474
DeepCCS	[M-H]-	281.274	30932474
DeepCCS	[M-2H]-	314.159	30932474
DeepCCS	[M+Na]+	289.725	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
phosphatidylbutanol	CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCCC)OC(=O)CCCCCCCC=CCCCCCCCC	4688.9	Standard polar	33892256
phosphatidylbutanol	CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCCC)OC(=O)CCCCCCCC=CCCCCCCCC	4485.1	Standard non polar	33892256
phosphatidylbutanol	CCCCCCCCCCCCCCCC(=O)OCC(COP(O)(=O)OCCCC)OC(=O)CCCCCCCC=CCCCCCCCC	4956.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
phosphatidylbutanol,1TMS,isomer #1	CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(OCCCC)O[Si](C)(C)C	4848.0	Semi standard non polar	33892256
phosphatidylbutanol,1TMS,isomer #1	CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(OCCCC)O[Si](C)(C)C	4340.2	Standard non polar	33892256
phosphatidylbutanol,1TMS,isomer #1	CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(OCCCC)O[Si](C)(C)C	5313.2	Standard polar	33892256
phosphatidylbutanol,1TBDMS,isomer #1	CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(OCCCC)O[Si](C)(C)C(C)(C)C	5150.5	Semi standard non polar	33892256
phosphatidylbutanol,1TBDMS,isomer #1	CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(OCCCC)O[Si](C)(C)C(C)(C)C	4444.9	Standard non polar	33892256
phosphatidylbutanol,1TBDMS,isomer #1	CCCCCCCCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCC)COP(=O)(OCCCC)O[Si](C)(C)C(C)(C)C	5337.3	Standard polar	33892256

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

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 Phosphatidylbutanol (HMDB0256466)

MOL for HMDB0256466 (Phosphatidylbutanol)

3D MOL for HMDB0256466 (Phosphatidylbutanol)

3D SDF for HMDB0256466 (Phosphatidylbutanol)

3D-SDF for HMDB0256466 (Phosphatidylbutanol)

PDB for HMDB0256466 (Phosphatidylbutanol)

3D PDB for HMDB0256466 (Phosphatidylbutanol)

SMILES for HMDB0256466 (Phosphatidylbutanol)

INCHI for HMDB0256466 (Phosphatidylbutanol)

Structure for HMDB0256466 (Phosphatidylbutanol)

3D Structure for HMDB0256466 (Phosphatidylbutanol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized