MiMeDB: Showing metabocard for PC(12:0/18:1(9Z)) (MMDBc0045387)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 13:46:19 UTC

Update Date

2022-09-01 01:15:17 UTC

Metabolite ID

MMDBc0045387

Metabolite Identification

Common Name

PC(12:0/18:1(9Z))

Description

PC(12:0/18:1(9Z)) is a phosphatidylchloline (PC). It is a glycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. As is the case with diacylglycerols, phosphatidylcholines can have many different combinations of fatty acids of varying lengths and saturation attached to the C-1 and C-2 positions. PC(12:0/18:1(9Z)), in particular, consists of one dodecanoyl chain to the C-1 atom, and one 9Z-octadecenoyl to the C-2 atom. In E. coli, PCs can be found in the integral component of the cell outer membrane. They are hydrolyzed by Phospholipases to a 2-acylglycerophosphocholine and a carboxylate.

Structure

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

PC(12:0/18:1(9Z))
  Mrv1652312191801032D          

 49 48  0  0  1  0            999 V2000
   17.2908  -10.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5855  -10.5973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8804  -10.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9959  -10.5973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1752  -10.5973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5855  -11.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7012  -10.1901    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.1084  -10.8954    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.2941   -9.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4063   -9.7829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1115  -10.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8167   -9.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5219  -10.1901    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   21.1147  -10.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1746   -9.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2272  -10.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3747  -11.1477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4607  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4607   -9.4134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7465  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0324  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3182  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6041  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8899  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1758  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4617  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7476  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0334  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3193  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6051  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8711  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8711  -12.5954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1570  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4428  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7287  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0145  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3004  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5863  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8721  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1580  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3330  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6188  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9047  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1905  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4764  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7623  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0481  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6199  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  1  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  1  0  0  0
  3  2  1  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5 18  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 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
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 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
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 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
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 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
M  CHG  2   8  -1  13   1
M  END

HMDB0304753
     RDKit          3D
10E-heptadecenoic acid
122121  0  0  0  0  0  0  0  0999 V2000
    5.4660    1.2878    2.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1432    2.4049    3.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6332    2.7627    4.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2569    3.2878    4.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1303    2.4386    4.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7666    3.1301    4.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4985    3.4144    5.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1667    4.1430    6.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0942    5.4233    5.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8186    5.8139    4.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9922    5.1123    4.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1184    5.0355    2.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1210    4.2239    1.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2510    2.7791    2.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3048    1.8818    1.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4570    0.4597    1.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3795   -0.5509    1.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1257   -0.6573   -0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5598    0.0842   -0.8353 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7378   -1.7459   -0.7924 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5304   -1.9514   -2.1850 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4448   -3.1900   -2.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5493   -2.7234   -1.4392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6348   -3.5035   -1.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5797   -4.7112   -1.3511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7609   -2.9270   -0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4516   -3.8232    0.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0855   -5.0603    0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1577   -4.8828   -0.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3136   -4.0507   -0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4064   -3.9248   -1.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0472   -3.2794   -2.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5817   -1.8551   -2.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6705   -0.9757   -1.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2580    0.4573   -1.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0443    0.7239   -1.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7129   -2.3638   -2.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8076   -1.5383   -2.9584 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0088   -2.1992   -3.9232 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.9738   -1.4808   -5.2691 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5762   -3.8174   -4.2632 O   0  0  0  0  0  1  0  0  0  0  0  0
    5.5380   -2.1578   -3.2411 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1599   -3.3934   -3.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5297   -3.4537   -2.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4946   -2.6266   -3.3407 N   0  0  0  0  0  4  0  0  0  0  0  0
    9.4474   -2.1624   -2.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9582   -1.4588   -4.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2836   -3.3360   -4.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8963    1.6538    1.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8085    0.6489    3.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2706    0.6299    1.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9996    3.3307    2.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2539    2.2590    3.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3233    3.5769    4.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8174    1.9332    5.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0752    3.6885    5.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2066    4.2349    3.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1656    1.4481    4.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2381    2.3156    3.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7049    3.9755    3.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0504    2.3324    3.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3686    2.4226    6.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2661    3.9489    6.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0917    4.2778    7.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6086    3.4122    5.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9517    6.1104    5.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6902    6.8518    4.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9585    5.5561    4.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0595    4.0494    4.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1500    4.6792    2.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0392    6.1256    2.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3332    4.3055    0.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0855    4.6094    2.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3125    2.5001    2.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1468    2.5584    3.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4995    1.9940    0.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7361    2.1973    1.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5498    0.2314    1.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2176    0.3702    3.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1245   -1.5475    1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4716   -0.4334    1.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0772   -1.1745   -2.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0902   -3.9304   -1.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6344   -3.5102   -3.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5062   -2.4342   -0.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3121   -2.0793    0.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2743   -3.2367    1.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7054   -4.1094    1.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4702   -5.6831    1.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3023   -5.7180   -0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7758   -4.4653   -1.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6256   -5.8770   -1.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9285   -3.0752    0.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7261   -4.5595    0.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7928   -4.9486   -1.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2966   -3.3903   -0.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2793   -3.8503   -3.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9959   -3.2501   -3.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3461   -1.4933   -3.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6822   -1.7652   -1.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5933   -1.0492   -2.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9090   -1.3120   -0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1702    0.8952   -2.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1169    1.0048   -1.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1850    0.8247   -1.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1491    1.6631   -0.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8520   -0.0940   -0.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3829   -2.4101   -4.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976   -3.4373   -2.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5100   -4.0880   -2.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098   -3.7902   -4.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5789   -3.2925   -1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8801   -4.5197   -2.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3184   -2.8786   -2.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7824   -1.1245   -2.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0384   -2.1719   -1.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4112   -0.7747   -3.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8360   -0.8860   -4.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3746   -1.7527   -4.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0147   -3.9769   -3.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6623   -3.9349   -5.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8999   -2.5648   -4.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
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 23 24  1  0
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 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 21 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 39 42  1  0
 42 43  1  0
 43 44  1  0
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 45 47  1  0
 45 48  1  0
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 16 78  1  0
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 17 80  1  0
 17 81  1  0
 21 82  1  6
 22 83  1  0
 22 84  1  0
 26 85  1  0
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 27 87  1  0
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 28 89  1  0
 28 90  1  0
 29 91  1  0
 29 92  1  0
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 31 95  1  0
 31 96  1  0
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 33 99  1  0
 33100  1  0
 34101  1  0
 34102  1  0
 35103  1  0
 35104  1  0
 36105  1  0
 36106  1  0
 36107  1  0
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 43110  1  0
 43111  1  0
 44112  1  0
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 46114  1  0
 46115  1  0
 46116  1  0
 47117  1  0
 47118  1  0
 47119  1  0
 48120  1  0
 48121  1  0
 48122  1  0
M  CHG  2  41  -1  45   1
M  END

PC(12:0/18:1(9Z))
  Mrv1652312191801032D          

 49 48  0  0  1  0            999 V2000
   17.2908  -10.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5855  -10.5973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.8804  -10.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9959  -10.5973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1752  -10.5973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5855  -11.4116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7012  -10.1901    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   19.1084  -10.8954    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   18.2941   -9.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4063   -9.7829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.1115  -10.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8167   -9.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5219  -10.1901    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   21.1147  -10.8954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1746   -9.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2272  -10.5973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3747  -11.1477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4607  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4607   -9.4134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7465  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0324  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3182  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6041  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8899  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1758  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4617  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7476  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0334  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3193  -10.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6051  -10.5980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8711  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8711  -12.5954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4428  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7287  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0145  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3004  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5863  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8721  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1580  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3330  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6188  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9047  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1905  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4764  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7623  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0481  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3340  -11.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6199  -11.8240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  1  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  1  0  0  0
  3  2  1  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5 18  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 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
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 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
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 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
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 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
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
MMDBc0045387

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C38H74NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-23-25-27-29-31-38(41)47-36(35-46-48(42,43)45-33-32-39(3,4)5)34-44-37(40)30-28-26-24-22-15-13-11-9-7-2/h18-19,36H,6-17,20-35H2,1-5H3/b19-18-/t36-/m1/s1

> <INCHI_KEY>
LPUZRKCOBURCPA-UAIAYBLDSA-N

> <FORMULA>
C38H74NO8P

> <MOLECULAR_WEIGHT>
703.983

> <EXACT_MASS>
703.515205345

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
122

> <JCHEM_AVERAGE_POLARIZABILITY>
84.38297589390494

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-(dodecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
4.90

> <JCHEM_LOGP>
6.8627373925282535

> <ALOGPS_LOGS>
-7.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169722

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
207.7797

> <JCHEM_ROTATABLE_BOND_COUNT>
37

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.43e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-(dodecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304753
     RDKit          3D
10E-heptadecenoic acid
122121  0  0  0  0  0  0  0  0999 V2000
    5.4660    1.2878    2.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1432    2.4049    3.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6332    2.7627    4.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2569    3.2878    4.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1303    2.4386    4.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7666    3.1301    4.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4985    3.4144    5.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1667    4.1430    6.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0942    5.4233    5.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8186    5.8139    4.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9922    5.1123    4.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1184    5.0355    2.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1210    4.2239    1.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2510    2.7791    2.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3048    1.8818    1.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4570    0.4597    1.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3795   -0.5509    1.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1257   -0.6573   -0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5598    0.0842   -0.8353 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7378   -1.7459   -0.7924 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5304   -1.9514   -2.1850 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4448   -3.1900   -2.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5493   -2.7234   -1.4392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6348   -3.5035   -1.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5797   -4.7112   -1.3511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7609   -2.9270   -0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4516   -3.8232    0.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0855   -5.0603    0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1577   -4.8828   -0.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3136   -4.0507   -0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4064   -3.9248   -1.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0472   -3.2794   -2.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5817   -1.8551   -2.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6705   -0.9757   -1.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2580    0.4573   -1.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0443    0.7239   -1.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7129   -2.3638   -2.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8076   -1.5383   -2.9584 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0088   -2.1992   -3.9232 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.9738   -1.4808   -5.2691 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5762   -3.8174   -4.2632 O   0  0  0  0  0  1  0  0  0  0  0  0
    5.5380   -2.1578   -3.2411 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1599   -3.3934   -3.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5297   -3.4537   -2.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4946   -2.6266   -3.3407 N   0  0  0  0  0  4  0  0  0  0  0  0
    9.4474   -2.1624   -2.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9582   -1.4588   -4.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2836   -3.3360   -4.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8963    1.6538    1.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8085    0.6489    3.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2706    0.6299    1.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9996    3.3307    2.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2539    2.2590    3.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3233    3.5769    4.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8174    1.9332    5.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0752    3.6885    5.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2066    4.2349    3.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1656    1.4481    4.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2381    2.3156    3.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7049    3.9755    3.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0504    2.3324    3.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3686    2.4226    6.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2661    3.9489    6.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0917    4.2778    7.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6086    3.4122    5.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9517    6.1104    5.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6902    6.8518    4.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9585    5.5561    4.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0595    4.0494    4.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1500    4.6792    2.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0392    6.1256    2.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3332    4.3055    0.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0855    4.6094    2.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3125    2.5001    2.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1468    2.5584    3.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4995    1.9940    0.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7361    2.1973    1.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5498    0.2314    1.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2176    0.3702    3.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1245   -1.5475    1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4716   -0.4334    1.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0772   -1.1745   -2.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0902   -3.9304   -1.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6344   -3.5102   -3.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5062   -2.4342   -0.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3121   -2.0793    0.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2743   -3.2367    1.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7054   -4.1094    1.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4702   -5.6831    1.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3023   -5.7180   -0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7758   -4.4653   -1.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6256   -5.8770   -1.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9285   -3.0752    0.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7261   -4.5595    0.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7928   -4.9486   -1.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2966   -3.3903   -0.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2793   -3.8503   -3.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9959   -3.2501   -3.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3461   -1.4933   -3.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6822   -1.7652   -1.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5933   -1.0492   -2.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9090   -1.3120   -0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1702    0.8952   -2.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1169    1.0048   -1.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1850    0.8247   -1.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1491    1.6631   -0.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8520   -0.0940   -0.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3829   -2.4101   -4.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9976   -3.4373   -2.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5100   -4.0880   -2.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098   -3.7902   -4.3064 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5789   -3.2925   -1.6076 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8801   -4.5197   -2.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3184   -2.8786   -2.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7824   -1.1245   -2.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0384   -2.1719   -1.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4112   -0.7747   -3.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8360   -0.8860   -4.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3746   -1.7527   -4.9241 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0147   -3.9769   -3.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6623   -3.9349   -5.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8999   -2.5648   -4.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 21 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 39 41  1  0
 39 42  1  0
 42 43  1  0
 43 44  1  0
 44 45  1  0
 45 46  1  0
 45 47  1  0
 45 48  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  0
  2 53  1  0
  3 54  1  0
  3 55  1  0
  4 56  1  0
  4 57  1  0
  5 58  1  0
  5 59  1  0
  6 60  1  0
  6 61  1  0
  7 62  1  0
  7 63  1  0
  8 64  1  0
  8 65  1  0
  9 66  1  0
 10 67  1  0
 11 68  1  0
 11 69  1  0
 12 70  1  0
 12 71  1  0
 13 72  1  0
 13 73  1  0
 14 74  1  0
 14 75  1  0
 15 76  1  0
 15 77  1  0
 16 78  1  0
 16 79  1  0
 17 80  1  0
 17 81  1  0
 21 82  1  6
 22 83  1  0
 22 84  1  0
 26 85  1  0
 26 86  1  0
 27 87  1  0
 27 88  1  0
 28 89  1  0
 28 90  1  0
 29 91  1  0
 29 92  1  0
 30 93  1  0
 30 94  1  0
 31 95  1  0
 31 96  1  0
 32 97  1  0
 32 98  1  0
 33 99  1  0
 33100  1  0
 34101  1  0
 34102  1  0
 35103  1  0
 35104  1  0
 36105  1  0
 36106  1  0
 36107  1  0
 37108  1  0
 37109  1  0
 43110  1  0
 43111  1  0
 44112  1  0
 44113  1  0
 46114  1  0
 46115  1  0
 46116  1  0
 47117  1  0
 47118  1  0
 47119  1  0
 48120  1  0
 48121  1  0
 48122  1  0
M  CHG  2  41  -1  45   1
M  END

HEADER    PROTEIN                                 19-DEC-18   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PC(12:0/18:1(9Z))                                 
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-DEC-18         0                                  
HETATM    1  C   UNK     0      32.276 -19.022   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      30.960 -19.782   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      29.643 -19.022   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      33.592 -19.782   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      28.327 -19.782   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      30.960 -21.302   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0      34.909 -19.022   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0      35.669 -20.338   0.000  0.00  0.00           O-1
HETATM    9  O   UNK     0      34.149 -17.705   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      36.225 -18.261   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      37.541 -19.022   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      38.858 -18.261   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      40.174 -19.022   0.000  0.00  0.00           N+1
HETATM   14  C   UNK     0      39.414 -20.338   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      41.393 -17.430   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      41.491 -19.782   0.000  0.00  0.00           C+0
HETATM   17  H   UNK     0      32.433 -20.809   0.000  0.00  0.00           H+0
HETATM   18  C   UNK     0      26.993 -19.012   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      26.993 -17.572   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      25.660 -19.783   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      24.327 -19.012   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      22.994 -19.783   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      21.661 -19.012   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.328 -19.783   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.995 -19.012   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.662 -19.783   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.329 -19.012   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.996 -19.783   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      13.663 -19.012   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.330 -19.783   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      29.626 -22.071   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      29.626 -23.511   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      28.293 -21.300   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      26.960 -22.071   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      25.627 -21.300   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      24.294 -22.071   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      22.961 -21.300   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      21.628 -22.071   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      20.295 -21.300   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      18.962 -22.071   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      17.422 -22.071   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      16.088 -21.300   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      14.755 -22.071   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      13.422 -21.300   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.089 -22.071   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.756 -21.300   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       9.423 -22.071   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       8.090 -21.300   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       6.757 -22.071   0.000  0.00  0.00           C+0
CONECT    1    4    2                                                       
CONECT    2    1    6   17    3                                             
CONECT    3    2    5                                                       
CONECT    4    1    7                                                       
CONECT    5    3   18                                                       
CONECT    6    2   31                                                       
CONECT    7    4    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
CONECT   17    2                                                            
CONECT   18    5   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   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                                                            
CONECT   31    6   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0   96    0
END

COMPND    HMDB0304753
HETATM    1  C1  UNL     1       5.466   1.288   2.446  1.00  0.00           C  
HETATM    2  C2  UNL     1       6.143   2.405   3.139  1.00  0.00           C  
HETATM    3  C3  UNL     1       5.633   2.763   4.474  1.00  0.00           C  
HETATM    4  C4  UNL     1       4.257   3.288   4.587  1.00  0.00           C  
HETATM    5  C5  UNL     1       3.130   2.439   4.117  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.767   3.130   4.348  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.498   3.414   5.776  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.167   4.143   6.017  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.094   5.423   5.349  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.819   5.814   4.550  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.992   5.112   4.111  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.118   5.036   2.634  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.121   4.224   1.911  1.00  0.00           C  
HETATM   14  C14 UNL     1      -1.251   2.779   2.296  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.305   1.882   1.523  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.457   0.460   1.984  1.00  0.00           C  
HETATM   17  C17 UNL     1       0.380  -0.551   1.298  1.00  0.00           C  
HETATM   18  C18 UNL     1       0.126  -0.657  -0.141  1.00  0.00           C  
HETATM   19  O1  UNL     1      -0.560   0.084  -0.835  1.00  0.00           O  
HETATM   20  O2  UNL     1       0.738  -1.746  -0.792  1.00  0.00           O  
HETATM   21  C19 UNL     1       0.530  -1.951  -2.185  1.00  0.00           C  
HETATM   22  C20 UNL     1      -0.445  -3.190  -2.161  1.00  0.00           C  
HETATM   23  O3  UNL     1      -1.549  -2.723  -1.439  1.00  0.00           O  
HETATM   24  C21 UNL     1      -2.635  -3.504  -1.034  1.00  0.00           C  
HETATM   25  O4  UNL     1      -2.580  -4.711  -1.351  1.00  0.00           O  
HETATM   26  C22 UNL     1      -3.761  -2.927  -0.275  1.00  0.00           C  
HETATM   27  C23 UNL     1      -4.452  -3.823   0.675  1.00  0.00           C  
HETATM   28  C24 UNL     1      -5.085  -5.060   0.154  1.00  0.00           C  
HETATM   29  C25 UNL     1      -6.158  -4.883  -0.866  1.00  0.00           C  
HETATM   30  C26 UNL     1      -7.314  -4.051  -0.334  1.00  0.00           C  
HETATM   31  C27 UNL     1      -8.406  -3.925  -1.343  1.00  0.00           C  
HETATM   32  C28 UNL     1      -8.047  -3.279  -2.627  1.00  0.00           C  
HETATM   33  C29 UNL     1      -7.582  -1.855  -2.530  1.00  0.00           C  
HETATM   34  C30 UNL     1      -8.671  -0.976  -1.933  1.00  0.00           C  
HETATM   35  C31 UNL     1      -8.258   0.457  -1.859  1.00  0.00           C  
HETATM   36  C32 UNL     1      -7.044   0.724  -1.038  1.00  0.00           C  
HETATM   37  C33 UNL     1       1.713  -2.364  -2.958  1.00  0.00           C  
HETATM   38  O5  UNL     1       2.808  -1.538  -2.958  1.00  0.00           O  
HETATM   39  P1  UNL     1       4.009  -2.199  -3.923  1.00  0.00           P  
HETATM   40  O6  UNL     1       3.974  -1.481  -5.269  1.00  0.00           O  
HETATM   41  O7  UNL     1       3.576  -3.817  -4.263  1.00  0.00           O1-
HETATM   42  O8  UNL     1       5.538  -2.158  -3.241  1.00  0.00           O  
HETATM   43  C34 UNL     1       6.160  -3.393  -3.266  1.00  0.00           C  
HETATM   44  C35 UNL     1       7.530  -3.454  -2.705  1.00  0.00           C  
HETATM   45  N1  UNL     1       8.495  -2.627  -3.341  1.00  0.00           N1+
HETATM   46  C36 UNL     1       9.447  -2.162  -2.352  1.00  0.00           C  
HETATM   47  C37 UNL     1       7.958  -1.459  -4.005  1.00  0.00           C  
HETATM   48  C38 UNL     1       9.284  -3.336  -4.341  1.00  0.00           C  
HETATM   49  H1  UNL     1       4.896   1.654   1.571  1.00  0.00           H  
HETATM   50  H2  UNL     1       4.809   0.649   3.050  1.00  0.00           H  
HETATM   51  H3  UNL     1       6.271   0.630   1.981  1.00  0.00           H  
HETATM   52  H4  UNL     1       6.000   3.331   2.486  1.00  0.00           H  
HETATM   53  H5  UNL     1       7.254   2.259   3.219  1.00  0.00           H  
HETATM   54  H6  UNL     1       6.323   3.577   4.875  1.00  0.00           H  
HETATM   55  H7  UNL     1       5.817   1.933   5.227  1.00  0.00           H  
HETATM   56  H8  UNL     1       4.075   3.688   5.638  1.00  0.00           H  
HETATM   57  H9  UNL     1       4.207   4.235   3.977  1.00  0.00           H  
HETATM   58  H10 UNL     1       3.166   1.448   4.575  1.00  0.00           H  
HETATM   59  H11 UNL     1       3.238   2.316   3.002  1.00  0.00           H  
HETATM   60  H12 UNL     1       1.705   3.976   3.675  1.00  0.00           H  
HETATM   61  H13 UNL     1       1.050   2.332   3.969  1.00  0.00           H  
HETATM   62  H14 UNL     1       1.369   2.423   6.288  1.00  0.00           H  
HETATM   63  H15 UNL     1       2.266   3.949   6.335  1.00  0.00           H  
HETATM   64  H16 UNL     1       0.092   4.278   7.112  1.00  0.00           H  
HETATM   65  H17 UNL     1      -0.609   3.412   5.751  1.00  0.00           H  
HETATM   66  H18 UNL     1       0.952   6.110   5.586  1.00  0.00           H  
HETATM   67  H19 UNL     1      -0.690   6.852   4.134  1.00  0.00           H  
HETATM   68  H20 UNL     1      -2.958   5.556   4.502  1.00  0.00           H  
HETATM   69  H21 UNL     1      -2.059   4.049   4.468  1.00  0.00           H  
HETATM   70  H22 UNL     1      -3.150   4.679   2.322  1.00  0.00           H  
HETATM   71  H23 UNL     1      -2.039   6.126   2.275  1.00  0.00           H  
HETATM   72  H24 UNL     1      -1.333   4.305   0.824  1.00  0.00           H  
HETATM   73  H25 UNL     1      -0.085   4.609   2.029  1.00  0.00           H  
HETATM   74  H26 UNL     1      -2.313   2.500   2.036  1.00  0.00           H  
HETATM   75  H27 UNL     1      -1.147   2.558   3.361  1.00  0.00           H  
HETATM   76  H28 UNL     1      -0.500   1.994   0.434  1.00  0.00           H  
HETATM   77  H29 UNL     1       0.736   2.197   1.679  1.00  0.00           H  
HETATM   78  H30 UNL     1      -1.550   0.231   1.948  1.00  0.00           H  
HETATM   79  H31 UNL     1      -0.218   0.370   3.089  1.00  0.00           H  
HETATM   80  H32 UNL     1       0.125  -1.547   1.777  1.00  0.00           H  
HETATM   81  H33 UNL     1       1.472  -0.433   1.528  1.00  0.00           H  
HETATM   82  H34 UNL     1      -0.077  -1.174  -2.659  1.00  0.00           H  
HETATM   83  H35 UNL     1       0.090  -3.930  -1.538  1.00  0.00           H  
HETATM   84  H36 UNL     1      -0.634  -3.510  -3.182  1.00  0.00           H  
HETATM   85  H37 UNL     1      -4.506  -2.434  -0.945  1.00  0.00           H  
HETATM   86  H38 UNL     1      -3.312  -2.079   0.327  1.00  0.00           H  
HETATM   87  H39 UNL     1      -5.274  -3.237   1.198  1.00  0.00           H  
HETATM   88  H40 UNL     1      -3.705  -4.109   1.473  1.00  0.00           H  
HETATM   89  H41 UNL     1      -5.470  -5.683   1.027  1.00  0.00           H  
HETATM   90  H42 UNL     1      -4.302  -5.718  -0.283  1.00  0.00           H  
HETATM   91  H43 UNL     1      -5.776  -4.465  -1.821  1.00  0.00           H  
HETATM   92  H44 UNL     1      -6.626  -5.877  -1.127  1.00  0.00           H  
HETATM   93  H45 UNL     1      -6.928  -3.075   0.017  1.00  0.00           H  
HETATM   94  H46 UNL     1      -7.726  -4.559   0.553  1.00  0.00           H  
HETATM   95  H47 UNL     1      -8.793  -4.949  -1.583  1.00  0.00           H  
HETATM   96  H48 UNL     1      -9.297  -3.390  -0.932  1.00  0.00           H  
HETATM   97  H49 UNL     1      -7.279  -3.850  -3.191  1.00  0.00           H  
HETATM   98  H50 UNL     1      -8.996  -3.250  -3.244  1.00  0.00           H  
HETATM   99  H51 UNL     1      -7.346  -1.493  -3.552  1.00  0.00           H  
HETATM  100  H52 UNL     1      -6.682  -1.765  -1.920  1.00  0.00           H  
HETATM  101  H53 UNL     1      -9.593  -1.049  -2.519  1.00  0.00           H  
HETATM  102  H54 UNL     1      -8.909  -1.312  -0.889  1.00  0.00           H  
HETATM  103  H55 UNL     1      -8.170   0.895  -2.890  1.00  0.00           H  
HETATM  104  H56 UNL     1      -9.117   1.005  -1.375  1.00  0.00           H  
HETATM  105  H57 UNL     1      -6.185   0.825  -1.739  1.00  0.00           H  
HETATM  106  H58 UNL     1      -7.149   1.663  -0.425  1.00  0.00           H  
HETATM  107  H59 UNL     1      -6.852  -0.094  -0.338  1.00  0.00           H  
HETATM  108  H60 UNL     1       1.383  -2.410  -4.048  1.00  0.00           H  
HETATM  109  H61 UNL     1       1.998  -3.437  -2.759  1.00  0.00           H  
HETATM  110  H62 UNL     1       5.510  -4.088  -2.659  1.00  0.00           H  
HETATM  111  H63 UNL     1       6.110  -3.790  -4.306  1.00  0.00           H  
HETATM  112  H64 UNL     1       7.579  -3.293  -1.608  1.00  0.00           H  
HETATM  113  H65 UNL     1       7.880  -4.520  -2.859  1.00  0.00           H  
HETATM  114  H66 UNL     1      10.318  -2.879  -2.311  1.00  0.00           H  
HETATM  115  H67 UNL     1       9.782  -1.124  -2.562  1.00  0.00           H  
HETATM  116  H68 UNL     1       9.038  -2.172  -1.327  1.00  0.00           H  
HETATM  117  H69 UNL     1       7.411  -0.775  -3.361  1.00  0.00           H  
HETATM  118  H70 UNL     1       8.836  -0.886  -4.416  1.00  0.00           H  
HETATM  119  H71 UNL     1       7.375  -1.753  -4.924  1.00  0.00           H  
HETATM  120  H72 UNL     1      10.015  -3.977  -3.788  1.00  0.00           H  
HETATM  121  H73 UNL     1       8.662  -3.935  -5.037  1.00  0.00           H  
HETATM  122  H74 UNL     1       9.900  -2.565  -4.864  1.00  0.00           H  
CONECT    1    2   49   50   51
CONECT    2    3   52   53
CONECT    3    4   54   55
CONECT    4    5   56   57
CONECT    5    6   58   59
CONECT    6    7   60   61
CONECT    7    8   62   63
CONECT    8    9   64   65
CONECT    9   10   10   66
CONECT   10   11   67
CONECT   11   12   68   69
CONECT   12   13   70   71
CONECT   13   14   72   73
CONECT   14   15   74   75
CONECT   15   16   76   77
CONECT   16   17   78   79
CONECT   17   18   80   81
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   37   82
CONECT   22   23   83   84
CONECT   23   24
CONECT   24   25   25   26
CONECT   26   27   85   86
CONECT   27   28   87   88
CONECT   28   29   89   90
CONECT   29   30   91   92
CONECT   30   31   93   94
CONECT   31   32   95   96
CONECT   32   33   97   98
CONECT   33   34   99  100
CONECT   34   35  101  102
CONECT   35   36  103  104
CONECT   36  105  106  107
CONECT   37   38  108  109
CONECT   38   39
CONECT   39   40   40   41   42
CONECT   42   43
CONECT   43   44  110  111
CONECT   44   45  112  113
CONECT   45   46   47   48
CONECT   46  114  115  116
CONECT   47  117  118  119
CONECT   48  120  121  122
END

HMDB0304753
     RDKit          3D
10E-heptadecenoic acid
122121  0  0  0  0  0  0  0  0999 V2000
    5.4660    1.2878    2.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1432    2.4049    3.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6332    2.7627    4.4736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2569    3.2878    4.5873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1303    2.4386    4.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7666    3.1301    4.3485 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4985    3.4144    5.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1667    4.1430    6.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0942    5.4233    5.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8186    5.8139    4.5505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9922    5.1123    4.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1184    5.0355    2.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1210    4.2239    1.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2510    2.7791    2.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3048    1.8818    1.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4570    0.4597    1.9842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3795   -0.5509    1.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1257   -0.6573   -0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5598    0.0842   -0.8353 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7378   -1.7459   -0.7924 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5304   -1.9514   -2.1850 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4448   -3.1900   -2.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5493   -2.7234   -1.4392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6348   -3.5035   -1.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5797   -4.7112   -1.3511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7609   -2.9270   -0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4516   -3.8232    0.6751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0855   -5.0603    0.1542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1577   -4.8828   -0.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3136   -4.0507   -0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4064   -3.9248   -1.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0472   -3.2794   -2.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5817   -1.8551   -2.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6705   -0.9757   -1.9325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2580    0.4573   -1.8593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0443    0.7239   -1.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7129   -2.3638   -2.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8076   -1.5383   -2.9584 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0088   -2.1992   -3.9232 P   0  0  0  0  0  5  0  0  0  0  0  0
    3.9738   -1.4808   -5.2691 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5762   -3.8174   -4.2632 O   0  0  0  0  0  1  0  0  0  0  0  0
    5.5380   -2.1578   -3.2411 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1599   -3.3934   -3.2657 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5297   -3.4537   -2.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4946   -2.6266   -3.3407 N   0  0  0  0  0  4  0  0  0  0  0  0
    9.4474   -2.1624   -2.3518 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9582   -1.4588   -4.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2836   -3.3360   -4.3409 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8963    1.6538    1.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8085    0.6489    3.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2706    0.6299    1.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9996    3.3307    2.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2539    2.2590    3.2193 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3233    3.5769    4.8748 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8174    1.9332    5.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0752    3.6885    5.6378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2066    4.2349    3.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1656    1.4481    4.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2381    2.3156    3.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7049    3.9755    3.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0504    2.3324    3.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3686    2.4226    6.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2661    3.9489    6.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0917    4.2778    7.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6086    3.4122    5.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9517    6.1104    5.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6902    6.8518    4.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9585    5.5561    4.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0595    4.0494    4.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1500    4.6792    2.3219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0392    6.1256    2.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3332    4.3055    0.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0855    4.6094    2.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3125    2.5001    2.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1468    2.5584    3.3612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4995    1.9940    0.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7361    2.1973    1.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5498    0.2314    1.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2176    0.3702    3.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1245   -1.5475    1.7774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4716   -0.4334    1.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0772   -1.1745   -2.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0902   -3.9304   -1.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6344   -3.5102   -3.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5062   -2.4342   -0.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3121   -2.0793    0.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2743   -3.2367    1.1984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7054   -4.1094    1.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4702   -5.6831    1.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3023   -5.7180   -0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7758   -4.4653   -1.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6256   -5.8770   -1.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9285   -3.0752    0.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7261   -4.5595    0.5528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7928   -4.9486   -1.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2966   -3.3903   -0.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2793   -3.8503   -3.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9959   -3.2501   -3.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3461   -1.4933   -3.5523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6822   -1.7652   -1.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5933   -1.0492   -2.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9090   -1.3120   -0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1702    0.8952   -2.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1169    1.0048   -1.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1850    0.8247   -1.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1491    1.6631   -0.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0147   -3.9769   -3.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6623   -3.9349   -5.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8999   -2.5648   -4.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  41  -1  45   1
M  END

Synonyms

Not Available

Molecular Formula

C₃₈H₇₄NO₈P

Average Mass

703.983

Monoisotopic Mass

703.515205345

IUPAC Name

(2-{[(2R)-3-(dodecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium

Traditional Name

(2-{[(2R)-3-(dodecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium

CAS Registry Number

Not Available

SMILES

[H][C@@](COC(=O)CCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCCCC

InChI Identifier

InChI=1S/C38H74NO8P/c1-6-8-10-12-14-16-17-18-19-20-21-23-25-27-29-31-38(41)47-36(35-46-48(42,43)45-33-32-39(3,4)5)34-44-37(40)30-28-26-24-22-15-13-11-9-7-2/h18-19,36H,6-17,20-35H2,1-5H3/b19-18-/t36-/m1/s1

InChI Key

LPUZRKCOBURCPA-UAIAYBLDSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phosphatidylcholines. These are glycerophosphocholines in which the two free -OH are attached to one fatty acid each through an ester linkage.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphocholines

Direct Parent

Phosphatidylcholines

Alternative Parents

Substituents

Diacylglycero-3-phosphocholine
Phosphocholine
Fatty acid ester
Dialkyl phosphate
Dicarboxylic acid or derivatives
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Fatty acyl
Quaternary ammonium salt
Tetraalkylammonium salt
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Amine
Organic salt
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Diacylglycerophosphocholines (LMGP01010440 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	3.4e-05 g/L	ALOGPS
logP	4.9	ALOGPS
logP	6.86	ChemAxon
logS	-7.3	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	111.19 Å²	ChemAxon
Rotatable Bond Count	37	ChemAxon
Refractivity	207.78 m³·mol⁻¹	ChemAxon
Polarizability	84.38 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00dj-0000697000-6d8e566ed66be989db7d	2016-09-19	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0000000900-2d8ca5019554fe3747de	2021-10-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0110000900-9001ebe7b60d5435e8a0	2021-10-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0022-0990000900-06eb84a78327b7b17a26	2021-10-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0000000900-7a94d5121f99008ea5f6	2021-10-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ue9-0600000900-00d5e9cf26bb924b9286	2021-10-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0089-1900232100-1e1c5aaae88a042b3b3c	2021-10-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0000000900-63c48d3c3566091cd0bc	2021-10-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0000001900-b22bb941d429955bbe49	2021-10-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-0101491100-e5aed59523b019c3da32	2021-10-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0000000900-0c127c4e0d2d526ee55b	2021-10-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0000001900-603b5b1686f87c76460e	2021-10-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0007-0601391100-ad875c079d870e4d9aac	2021-10-22	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference
Animal	Milk	Bos taurus	FooDB	Julliana Isabelle Simionato, Juliana Carla Garcia, Geraldo Tadeu dos Santos, Claudio Celestino Oliveira, Jesui Vergilio Visentainera and Nilson Evelazio de Souza. Validation of the Determination of Fatty Acids in Milk by Gas Chromatography. J. Braz. Chem. Soc., Vol. 21, No. 3, 520-524, 2010.
Animal	Milk	Bos taurus	FooDB	30994344

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

HMDB0304753

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24822253

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24778575

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Rattray JB, Schibeci A, Kidby DK: Lipids of yeasts. Bacteriol Rev. 1975 Sep;39(3):197-231. doi: 10.1128/br.39.3.197-231.1975. [PubMed:240350 ]

Showing metabocard for PC(12:0/18:1(9Z)) (MMDBc0045387)

MOL for #<Metabolite:0x0000556b6a330b50>

3D MOL for #<Metabolite:0x0000556b6a330b50>

3D SDF for #<Metabolite:0x0000556b6a330b50>

3D-SDF for #<Metabolite:0x0000556b6a330b50>

PDB for #<Metabolite:0x0000556b6a330b50>

3D PDB for #<Metabolite:0x0000556b6a330b50>

SMILES for #<Metabolite:0x0000556b6a330b50>

INCHI for #<Metabolite:0x0000556b6a330b50>

Structure for #<Metabolite:0x0000556b6a330b50>

3D Structure for #<Metabolite:0x0000556b6a330b50>