MiMeDB: Showing metabocard for PC(16:0/18:1(11Z)) (MMDBc0033767)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 05:02:17 UTC

Update Date

2022-08-31 22:38:42 UTC

MiMeDB ID

MMDBc0033767

Metabolite Identification

Common Name

PC(16:0/18:1(11Z))

Description

PC(16:0/18:1(11Z)) 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(16:0/18:1(11Z)), in particular, consists of one hexadecanoyl chain to the C-1 atom, and one 11Z-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(16:0/18:1(11Z))
  Mrv1652303192020102D          

 53 52  0  0  0  0            999 V2000
   -3.8021    0.3608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9591    0.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2447    0.7720    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6571    1.4866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1679    0.0575    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.0969    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3824    0.3590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6679    0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9699   -0.3555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7950   -0.3555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4699    1.1846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1844    0.7721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8988    1.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6132    0.7721    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2007    0.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2744    1.6358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3277    0.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5121    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5121    1.5410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2263    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9404    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6545    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3686    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0827    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7969    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5110    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2251    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9392    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6534    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3675    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0816    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7957    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5098    0.7695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2240    0.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5095   -0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5095   -1.5394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2237   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9378   -0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6519   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3660   -0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0801   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7943   -0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5084   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2225   -0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9366   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6508   -0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4758   -0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1899   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9040   -0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6181   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3322   -0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0464   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7605   -0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  7  9  1  1  0  0  0
  6  1  1  0  0  0  0
  2  8  1  0  0  0  0
  7 10  1  6  0  0  0
  1 18  1  0  0  0  0
 10 35  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
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 11  3  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
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  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
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  CHG  2   5  -1  14   1
M  END

HMDB0007971
     RDKit          3D
PC(16:0/18:1(11Z))
134133  0  0  0  0  0  0  0  0999 V2000
   -7.6645    1.2355    1.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1614    1.2811    1.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6338    0.0055    0.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9402   -1.2015    1.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4444   -2.4959    1.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0624   -2.7796   -0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5718   -4.0484   -0.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9149   -4.2060   -1.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5878   -3.1033   -2.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0709   -2.9410   -2.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5685   -4.1919   -3.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1431   -4.2417   -4.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1316   -4.0631   -2.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2535   -4.2038   -3.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3811   -4.0850   -2.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2381   -5.0895   -1.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3626   -5.1992   -0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7404   -3.9512    0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7243   -3.9816    1.0870 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1629   -2.7120    0.0875 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6665   -1.5865    0.8073 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7068   -1.0716    1.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1552    0.0091    2.5230 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2935    1.3271    2.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9274    1.7445    1.1053 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8744    2.3104    3.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9752    3.6960    2.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6655    4.3527    2.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7679    4.4602    3.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4861    5.1483    3.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4571    5.2987    4.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8392    3.9907    4.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5632    3.0804    3.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8829    1.8294    4.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6148    0.7485    3.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1323   -0.0208    2.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8257    0.7222    1.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4583   -0.2977    0.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1456    0.3906   -0.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0136    1.3543   -0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2662   -0.5707   -0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2743   -1.2310   -0.8333 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0133   -0.1397   -1.8904 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.5782    1.0422   -1.1690 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2438   -0.9744   -2.6959 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.7979    0.3230   -2.9980 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2093    1.4800   -3.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1955    1.9764   -4.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9196    2.2754   -4.0520 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.0671    3.0569   -2.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1933    3.1099   -5.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1174    1.1200   -3.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1644    1.0489    0.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9904    0.4953    2.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9841    2.2348    2.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6928    1.4743    2.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9141    2.1117    0.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5540    0.1009    0.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0877   -0.0248   -0.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0623   -1.2256    1.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5101   -1.0164    2.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6991   -3.3020    1.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3380   -2.4536    1.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8795   -1.8888   -0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1755   -2.8568    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7798   -4.9370   -0.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6069   -5.2465   -2.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0513   -2.1438   -2.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9598   -3.4161   -3.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5397   -2.6395   -2.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9753   -2.1220   -3.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1731   -4.3745   -4.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7820   -5.0340   -2.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9165   -3.4208   -4.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8712   -5.1749   -4.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3419   -4.8600   -2.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2341   -3.0722   -2.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3868   -3.3689   -4.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461   -5.1463   -4.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3761   -4.2274   -2.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3942   -3.0377   -2.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1455   -6.0918   -1.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2518   -4.9859   -0.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2306   -6.0285    0.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2583   -5.5687   -1.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5378   -1.9968    1.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7130   -0.7966    1.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4683   -1.8836    2.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8618    1.8903    3.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2261    2.3187    4.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6285    3.8042    1.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4120    4.3110    3.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    5.4120    2.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1498    3.8697    1.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2327    5.0970    4.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5628    3.4809    4.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0583    4.6141    2.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7221    6.1846    2.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3571    5.8403    3.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0194    5.9086    5.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0188    3.4651    5.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5517    4.2065    5.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0208    3.0544    2.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5412    3.6020    3.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4480    2.1230    5.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9290    1.3991    5.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6713    1.1451    3.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8899    0.0021    4.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8928   -0.8092    2.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  45  -1  49   1
M  END

PC(16:0/18:1(11Z))
  Mrv1652303192020102D          

 53 52  0  0  0  0            999 V2000
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  3  2  1  0  0  0  0
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  7  9  1  1  0  0  0
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 11 12  1  0  0  0  0
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 33 34  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
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 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
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 44 45  1  0  0  0  0
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 46 47  2  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
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  CHG  2   5  -1  14   1
M  END
> <DATABASE_ID>
MMDBc0033767

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h16,18,40H,6-15,17,19-39H2,1-5H3/b18-16-/t40-/m1/s1

> <INCHI_KEY>
AEPVLLKGEBHLEJ-KWNHIAGJSA-N

> <FORMULA>
C42H82NO8P

> <MOLECULAR_WEIGHT>
760.0761

> <EXACT_MASS>
759.577805117

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
134

> <JCHEM_AVERAGE_POLARIZABILITY>
94.63257950428476

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-(hexadecanoyloxy)-2-[(11Z)-octadec-11-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.58

> <JCHEM_LOGP>
8.641012052528252

> <ALOGPS_LOGS>
-7.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169687

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
226.18370000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.06e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-(hexadecanoyloxy)-2-[(11Z)-octadec-11-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0007971
     RDKit          3D
PC(16:0/18:1(11Z))
134133  0  0  0  0  0  0  0  0999 V2000
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    7.2438   -0.9744   -2.6959 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.7979    0.3230   -2.9980 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9196    2.2754   -4.0520 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.0671    3.0569   -2.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1933    3.1099   -5.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1174    1.1200   -3.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1644    1.0489    0.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9904    0.4953    2.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9841    2.2348    2.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6928    1.4743    2.4981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9141    2.1117    0.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5540    0.1009    0.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0877   -0.0248   -0.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0623   -1.2256    1.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5101   -1.0164    2.7264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6991   -3.3020    1.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3380   -2.4536    1.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8795   -1.8888   -0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1755   -2.8568    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7798   -4.9370   -0.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6069   -5.2465   -2.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0513   -2.1438   -2.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9598   -3.4161   -3.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5397   -2.6395   -2.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9753   -2.1220   -3.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1731   -4.3745   -4.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7820   -5.0340   -2.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9165   -3.4208   -4.7507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8712   -5.1749   -4.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3419   -4.8600   -2.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2341   -3.0722   -2.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3868   -3.3689   -4.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3461   -5.1463   -4.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3761   -4.2274   -2.9562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3942   -3.0377   -2.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1455   -6.0918   -1.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2518   -4.9859   -0.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2306   -6.0285    0.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2583   -5.5687   -1.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5378   -1.9968    1.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7130   -0.7966    1.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4683   -1.8836    2.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8618    1.8903    3.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2261    2.3187    4.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6285    3.8042    1.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4120    4.3110    3.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    5.4120    2.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1498    3.8697    1.5219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2327    5.0970    4.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5628    3.4809    4.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0583    4.6141    2.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7221    6.1846    2.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3571    5.8403    3.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0194    5.9086    5.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0188    3.4651    5.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5517    4.2065    5.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0208    3.0544    2.9892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5412    3.6020    3.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4480    2.1230    5.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9290    1.3991    5.0750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6713    1.1451    3.7393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8899    0.0021    4.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8928   -0.8092    2.5447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2381   -0.6834    3.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8908    1.3191    1.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6074    1.3635    1.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6143   -0.9196    0.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3748   -0.8988    0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9409   -0.3449   -1.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0290    0.9809   -1.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1136    1.7915   -1.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1772    2.2122   -0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9146    0.7821   -0.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8036    0.1695    0.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6296   -0.0223   -0.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4950    2.2686   -2.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1358    1.2432   -4.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0653    1.1830   -5.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6010    2.8746   -5.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0872    3.4250   -2.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4538    2.3739   -2.0349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7111    3.9239   -3.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9796    2.4596   -5.8789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2214    3.4583   -4.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8529    3.9525   -5.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0304    1.2918   -4.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4041    0.2406   -4.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1210    0.8903   -2.6903 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  2  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 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
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 21 41  1  0
 41 42  1  0
 42 43  1  0
 43 44  2  0
 43 45  1  0
 43 46  1  0
 46 47  1  0
 47 48  1  0
 48 49  1  0
 49 50  1  0
 49 51  1  0
 49 52  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  2 56  1  0
  2 57  1  0
  3 58  1  0
  3 59  1  0
  4 60  1  0
  4 61  1  0
  5 62  1  0
  5 63  1  0
  6 64  1  0
  6 65  1  0
  7 66  1  0
  8 67  1  0
  9 68  1  0
  9 69  1  0
 10 70  1  0
 10 71  1  0
 11 72  1  0
 11 73  1  0
 12 74  1  0
 12 75  1  0
 13 76  1  0
 13 77  1  0
 14 78  1  0
 14 79  1  0
 15 80  1  0
 15 81  1  0
 16 82  1  0
 16 83  1  0
 17 84  1  0
 17 85  1  0
 21 86  1  1
 22 87  1  0
 22 88  1  0
 26 89  1  0
 26 90  1  0
 27 91  1  0
 27 92  1  0
 28 93  1  0
 28 94  1  0
 29 95  1  0
 29 96  1  0
 30 97  1  0
 30 98  1  0
 31 99  1  0
 31100  1  0
 32101  1  0
 32102  1  0
 33103  1  0
 33104  1  0
 34105  1  0
 34106  1  0
 35107  1  0
 35108  1  0
 36109  1  0
 36110  1  0
 37111  1  0
 37112  1  0
 38113  1  0
 38114  1  0
 39115  1  0
 39116  1  0
 40117  1  0
 40118  1  0
 40119  1  0
 41120  1  0
 41121  1  0
 47122  1  0
 47123  1  0
 48124  1  0
 48125  1  0
 50126  1  0
 50127  1  0
 50128  1  0
 51129  1  0
 51130  1  0
 51131  1  0
 52132  1  0
 52133  1  0
 52134  1  0
M  CHG  2  45  -1  49   1
M  END

HEADER    PROTEIN                                 19-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PC(16:0/18:1(11Z))                                
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-MAR-20         0                                  
HETATM    1  O   UNK     0      -7.097   0.673   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      -1.790   0.671   0.000  0.00  0.00           O+0
HETATM    3  P   UNK     0      -0.457   1.441   0.000  0.00  0.00           P+0
HETATM    4  O   UNK     0      -1.227   2.775   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       0.313   0.107   0.000  0.00  0.00           O-1
HETATM    6  C   UNK     0      -5.781   1.440   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.447   0.670   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.113   1.440   0.000  0.00  0.00           C+0
HETATM    9  H   UNK     0      -3.677  -0.664   0.000  0.00  0.00           H+0
HETATM   10  O   UNK     0      -5.217  -0.664   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.877   2.211   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.211   1.441   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.544   2.211   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       4.878   1.441   0.000  0.00  0.00           N+1
HETATM   15  C   UNK     0       4.108   0.108   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.112   3.054   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.212   0.671   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -8.423   1.436   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -8.423   2.876   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -9.756   0.665   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -11.089   1.436   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -12.422   0.665   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -13.755   1.436   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -15.088   0.665   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -16.421   1.436   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -17.754   0.665   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -19.087   1.436   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -20.420   0.665   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -21.753   1.436   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -23.086   0.665   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -24.419   1.436   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -25.752   0.665   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -27.085   1.436   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -28.418   0.665   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -6.551  -1.434   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -6.551  -2.874   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -7.884  -0.662   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -9.217  -1.434   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -10.550  -0.662   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -11.883  -1.434   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -13.216  -0.662   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -14.549  -1.434   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -15.882  -0.662   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -17.215  -1.434   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -18.548  -0.662   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -19.881  -1.434   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -21.421  -1.434   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -22.754  -0.662   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -24.087  -1.434   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -25.420  -0.662   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -26.754  -1.434   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -28.087  -0.662   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -29.420  -1.434   0.000  0.00  0.00           C+0
CONECT    1    6   18                                                       
CONECT    2    3    8                                                       
CONECT    3    2    4    5   11                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    7    1                                                       
CONECT    7    6    8    9   10                                             
CONECT    8    7    2                                                       
CONECT    9    7                                                            
CONECT   10    7   35                                                       
CONECT   11   12    3                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16   17                                             
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   14                                                            
CONECT   18    1   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   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   10   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   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   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  104    0
END

COMPND    HMDB0007971
HETATM    1  C1  UNL     1      -7.664   1.235   1.702  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.161   1.281   1.525  1.00  0.00           C  
HETATM    3  C3  UNL     1      -5.634   0.006   0.880  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.940  -1.202   1.711  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.444  -2.496   1.152  1.00  0.00           C  
HETATM    6  C6  UNL     1      -6.062  -2.780  -0.224  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.572  -4.048  -0.724  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.915  -4.206  -1.837  1.00  0.00           C  
HETATM    9  C9  UNL     1      -4.588  -3.103  -2.726  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.071  -2.941  -2.983  1.00  0.00           C  
HETATM   11  C11 UNL     1      -2.569  -4.192  -3.614  1.00  0.00           C  
HETATM   12  C12 UNL     1      -1.143  -4.242  -4.007  1.00  0.00           C  
HETATM   13  C13 UNL     1      -0.132  -4.063  -2.892  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.254  -4.204  -3.434  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.381  -4.085  -2.480  1.00  0.00           C  
HETATM   16  C16 UNL     1       2.238  -5.089  -1.381  1.00  0.00           C  
HETATM   17  C17 UNL     1       3.363  -5.199  -0.439  1.00  0.00           C  
HETATM   18  C18 UNL     1       3.740  -3.951   0.243  1.00  0.00           C  
HETATM   19  O1  UNL     1       4.724  -3.982   1.087  1.00  0.00           O  
HETATM   20  O2  UNL     1       3.163  -2.712   0.088  1.00  0.00           O  
HETATM   21  C19 UNL     1       3.667  -1.587   0.807  1.00  0.00           C  
HETATM   22  C20 UNL     1       2.707  -1.072   1.811  1.00  0.00           C  
HETATM   23  O3  UNL     1       3.155   0.009   2.523  1.00  0.00           O  
HETATM   24  C21 UNL     1       3.293   1.327   2.226  1.00  0.00           C  
HETATM   25  O4  UNL     1       2.927   1.744   1.105  1.00  0.00           O  
HETATM   26  C22 UNL     1       3.874   2.310   3.184  1.00  0.00           C  
HETATM   27  C23 UNL     1       3.975   3.696   2.677  1.00  0.00           C  
HETATM   28  C24 UNL     1       2.665   4.353   2.345  1.00  0.00           C  
HETATM   29  C25 UNL     1       1.768   4.460   3.563  1.00  0.00           C  
HETATM   30  C26 UNL     1       0.486   5.148   3.146  1.00  0.00           C  
HETATM   31  C27 UNL     1      -0.457   5.299   4.320  1.00  0.00           C  
HETATM   32  C28 UNL     1      -0.839   3.991   4.928  1.00  0.00           C  
HETATM   33  C29 UNL     1      -1.563   3.080   3.919  1.00  0.00           C  
HETATM   34  C30 UNL     1      -1.883   1.829   4.630  1.00  0.00           C  
HETATM   35  C31 UNL     1      -2.615   0.748   3.984  1.00  0.00           C  
HETATM   36  C32 UNL     1      -2.132  -0.021   2.843  1.00  0.00           C  
HETATM   37  C33 UNL     1      -1.826   0.722   1.587  1.00  0.00           C  
HETATM   38  C34 UNL     1      -1.458  -0.298   0.496  1.00  0.00           C  
HETATM   39  C35 UNL     1      -1.146   0.391  -0.796  1.00  0.00           C  
HETATM   40  C36 UNL     1       0.014   1.354  -0.701  1.00  0.00           C  
HETATM   41  C37 UNL     1       4.266  -0.571  -0.077  1.00  0.00           C  
HETATM   42  O5  UNL     1       5.274  -1.231  -0.833  1.00  0.00           O  
HETATM   43  P1  UNL     1       6.013  -0.140  -1.890  1.00  0.00           P  
HETATM   44  O6  UNL     1       6.578   1.042  -1.169  1.00  0.00           O  
HETATM   45  O7  UNL     1       7.244  -0.974  -2.696  1.00  0.00           O1-
HETATM   46  O8  UNL     1       4.798   0.323  -2.998  1.00  0.00           O  
HETATM   47  C38 UNL     1       5.209   1.480  -3.629  1.00  0.00           C  
HETATM   48  C39 UNL     1       4.196   1.976  -4.636  1.00  0.00           C  
HETATM   49  N1  UNL     1       2.920   2.275  -4.052  1.00  0.00           N1+
HETATM   50  C40 UNL     1       3.067   3.057  -2.832  1.00  0.00           C  
HETATM   51  C41 UNL     1       2.193   3.110  -5.007  1.00  0.00           C  
HETATM   52  C42 UNL     1       2.117   1.120  -3.783  1.00  0.00           C  
HETATM   53  H1  UNL     1      -8.164   1.049   0.713  1.00  0.00           H  
HETATM   54  H2  UNL     1      -7.990   0.495   2.451  1.00  0.00           H  
HETATM   55  H3  UNL     1      -7.984   2.235   2.043  1.00  0.00           H  
HETATM   56  H4  UNL     1      -5.693   1.474   2.498  1.00  0.00           H  
HETATM   57  H5  UNL     1      -5.914   2.112   0.850  1.00  0.00           H  
HETATM   58  H6  UNL     1      -4.554   0.101   0.783  1.00  0.00           H  
HETATM   59  H7  UNL     1      -6.088  -0.025  -0.134  1.00  0.00           H  
HETATM   60  H8  UNL     1      -7.062  -1.226   1.834  1.00  0.00           H  
HETATM   61  H9  UNL     1      -5.510  -1.016   2.726  1.00  0.00           H  
HETATM   62  H10 UNL     1      -5.699  -3.302   1.869  1.00  0.00           H  
HETATM   63  H11 UNL     1      -4.338  -2.454   1.098  1.00  0.00           H  
HETATM   64  H12 UNL     1      -5.879  -1.889  -0.812  1.00  0.00           H  
HETATM   65  H13 UNL     1      -7.176  -2.857   0.001  1.00  0.00           H  
HETATM   66  H14 UNL     1      -5.780  -4.937  -0.102  1.00  0.00           H  
HETATM   67  H15 UNL     1      -4.607  -5.246  -2.097  1.00  0.00           H  
HETATM   68  H16 UNL     1      -5.051  -2.144  -2.560  1.00  0.00           H  
HETATM   69  H17 UNL     1      -4.960  -3.416  -3.759  1.00  0.00           H  
HETATM   70  H18 UNL     1      -2.540  -2.639  -2.082  1.00  0.00           H  
HETATM   71  H19 UNL     1      -2.975  -2.122  -3.730  1.00  0.00           H  
HETATM   72  H20 UNL     1      -3.173  -4.375  -4.553  1.00  0.00           H  
HETATM   73  H21 UNL     1      -2.782  -5.034  -2.888  1.00  0.00           H  
HETATM   74  H22 UNL     1      -0.917  -3.421  -4.751  1.00  0.00           H  
HETATM   75  H23 UNL     1      -0.871  -5.175  -4.563  1.00  0.00           H  
HETATM   76  H24 UNL     1      -0.342  -4.860  -2.153  1.00  0.00           H  
HETATM   77  H25 UNL     1      -0.234  -3.072  -2.404  1.00  0.00           H  
HETATM   78  H26 UNL     1       1.387  -3.369  -4.186  1.00  0.00           H  
HETATM   79  H27 UNL     1       1.346  -5.146  -4.056  1.00  0.00           H  
HETATM   80  H28 UNL     1       3.376  -4.227  -2.956  1.00  0.00           H  
HETATM   81  H29 UNL     1       2.394  -3.038  -2.106  1.00  0.00           H  
HETATM   82  H30 UNL     1       2.145  -6.092  -1.903  1.00  0.00           H  
HETATM   83  H31 UNL     1       1.252  -4.986  -0.859  1.00  0.00           H  
HETATM   84  H32 UNL     1       3.231  -6.028   0.306  1.00  0.00           H  
HETATM   85  H33 UNL     1       4.258  -5.569  -1.044  1.00  0.00           H  
HETATM   86  H34 UNL     1       4.538  -1.997   1.424  1.00  0.00           H  
HETATM   87  H35 UNL     1       1.713  -0.797   1.347  1.00  0.00           H  
HETATM   88  H36 UNL     1       2.468  -1.884   2.568  1.00  0.00           H  
HETATM   89  H37 UNL     1       4.862   1.890   3.515  1.00  0.00           H  
HETATM   90  H38 UNL     1       3.226   2.319   4.087  1.00  0.00           H  
HETATM   91  H39 UNL     1       4.628   3.804   1.782  1.00  0.00           H  
HETATM   92  H40 UNL     1       4.412   4.311   3.522  1.00  0.00           H  
HETATM   93  H41 UNL     1       2.875   5.412   2.047  1.00  0.00           H  
HETATM   94  H42 UNL     1       2.150   3.870   1.522  1.00  0.00           H  
HETATM   95  H43 UNL     1       2.233   5.097   4.346  1.00  0.00           H  
HETATM   96  H44 UNL     1       1.563   3.481   4.030  1.00  0.00           H  
HETATM   97  H45 UNL     1       0.058   4.614   2.304  1.00  0.00           H  
HETATM   98  H46 UNL     1       0.722   6.185   2.777  1.00  0.00           H  
HETATM   99  H47 UNL     1      -1.357   5.840   3.985  1.00  0.00           H  
HETATM  100  H48 UNL     1       0.019   5.909   5.099  1.00  0.00           H  
HETATM  101  H49 UNL     1       0.019   3.465   5.362  1.00  0.00           H  
HETATM  102  H50 UNL     1      -1.552   4.207   5.755  1.00  0.00           H  
HETATM  103  H51 UNL     1      -1.021   3.054   2.989  1.00  0.00           H  
HETATM  104  H52 UNL     1      -2.541   3.602   3.698  1.00  0.00           H  
HETATM  105  H53 UNL     1      -2.448   2.123   5.566  1.00  0.00           H  
HETATM  106  H54 UNL     1      -0.929   1.399   5.075  1.00  0.00           H  
HETATM  107  H55 UNL     1      -3.671   1.145   3.739  1.00  0.00           H  
HETATM  108  H56 UNL     1      -2.890   0.002   4.813  1.00  0.00           H  
HETATM  109  H57 UNL     1      -2.893  -0.809   2.545  1.00  0.00           H  
HETATM  110  H58 UNL     1      -1.238  -0.683   3.110  1.00  0.00           H  
HETATM  111  H59 UNL     1      -0.891   1.319   1.757  1.00  0.00           H  
HETATM  112  H60 UNL     1      -2.607   1.363   1.210  1.00  0.00           H  
HETATM  113  H61 UNL     1      -0.614  -0.920   0.789  1.00  0.00           H  
HETATM  114  H62 UNL     1      -2.375  -0.899   0.340  1.00  0.00           H  
HETATM  115  H63 UNL     1      -0.941  -0.345  -1.580  1.00  0.00           H  
HETATM  116  H64 UNL     1      -2.029   0.981  -1.098  1.00  0.00           H  
HETATM  117  H65 UNL     1       0.114   1.791  -1.736  1.00  0.00           H  
HETATM  118  H66 UNL     1      -0.177   2.212  -0.048  1.00  0.00           H  
HETATM  119  H67 UNL     1       0.915   0.782  -0.486  1.00  0.00           H  
HETATM  120  H68 UNL     1       4.804   0.169   0.592  1.00  0.00           H  
HETATM  121  H69 UNL     1       3.630  -0.022  -0.759  1.00  0.00           H  
HETATM  122  H70 UNL     1       5.495   2.269  -2.896  1.00  0.00           H  
HETATM  123  H71 UNL     1       6.136   1.243  -4.199  1.00  0.00           H  
HETATM  124  H72 UNL     1       4.065   1.183  -5.383  1.00  0.00           H  
HETATM  125  H73 UNL     1       4.601   2.875  -5.109  1.00  0.00           H  
HETATM  126  H74 UNL     1       2.087   3.425  -2.477  1.00  0.00           H  
HETATM  127  H75 UNL     1       3.454   2.374  -2.035  1.00  0.00           H  
HETATM  128  H76 UNL     1       3.711   3.924  -3.015  1.00  0.00           H  
HETATM  129  H77 UNL     1       1.980   2.460  -5.879  1.00  0.00           H  
HETATM  130  H78 UNL     1       1.221   3.458  -4.559  1.00  0.00           H  
HETATM  131  H79 UNL     1       2.853   3.952  -5.255  1.00  0.00           H  
HETATM  132  H80 UNL     1       1.030   1.292  -4.031  1.00  0.00           H  
HETATM  133  H81 UNL     1       2.404   0.241  -4.402  1.00  0.00           H  
HETATM  134  H82 UNL     1       2.121   0.890  -2.690  1.00  0.00           H  
CONECT    1    2   53   54   55
CONECT    2    3   56   57
CONECT    3    4   58   59
CONECT    4    5   60   61
CONECT    5    6   62   63
CONECT    6    7   64   65
CONECT    7    8    8   66
CONECT    8    9   67
CONECT    9   10   68   69
CONECT   10   11   70   71
CONECT   11   12   72   73
CONECT   12   13   74   75
CONECT   13   14   76   77
CONECT   14   15   78   79
CONECT   15   16   80   81
CONECT   16   17   82   83
CONECT   17   18   84   85
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   41   86
CONECT   22   23   87   88
CONECT   23   24
CONECT   24   25   25   26
CONECT   26   27   89   90
CONECT   27   28   91   92
CONECT   28   29   93   94
CONECT   29   30   95   96
CONECT   30   31   97   98
CONECT   31   32   99  100
CONECT   32   33  101  102
CONECT   33   34  103  104
CONECT   34   35  105  106
CONECT   35   36  107  108
CONECT   36   37  109  110
CONECT   37   38  111  112
CONECT   38   39  113  114
CONECT   39   40  115  116
CONECT   40  117  118  119
CONECT   41   42  120  121
CONECT   42   43
CONECT   43   44   44   45   46
CONECT   46   47
CONECT   47   48  122  123
CONECT   48   49  124  125
CONECT   49   50   51   52
CONECT   50  126  127  128
CONECT   51  129  130  131
CONECT   52  132  133  134
END

HMDB0007971
     RDKit          3D
PC(16:0/18:1(11Z))
134133  0  0  0  0  0  0  0  0999 V2000
   -7.6645    1.2355    1.7017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1614    1.2811    1.5246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6338    0.0055    0.8795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9402   -1.2015    1.7114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4444   -2.4959    1.1524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0624   -2.7796   -0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5718   -4.0484   -0.7243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9149   -4.2060   -1.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5878   -3.1033   -2.7256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0709   -2.9410   -2.9831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5685   -4.1919   -3.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1431   -4.2417   -4.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1316   -4.0631   -2.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2535   -4.2038   -3.4336 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3811   -4.0850   -2.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2381   -5.0895   -1.3809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3626   -5.1992   -0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7404   -3.9512    0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7243   -3.9816    1.0870 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1629   -2.7120    0.0875 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6665   -1.5865    0.8073 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7068   -1.0716    1.8111 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1552    0.0091    2.5230 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2935    1.3271    2.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9274    1.7445    1.1053 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8744    2.3104    3.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9752    3.6960    2.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6655    4.3527    2.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7679    4.4602    3.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4861    5.1483    3.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4571    5.2987    4.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8392    3.9907    4.9275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5632    3.0804    3.9192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8829    1.8294    4.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6148    0.7485    3.9837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1323   -0.0208    2.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8257    0.7222    1.5872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4583   -0.2977    0.4956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1456    0.3906   -0.7963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0136    1.3543   -0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2662   -0.5707   -0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2743   -1.2310   -0.8333 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0133   -0.1397   -1.8904 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.5782    1.0422   -1.1690 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2438   -0.9744   -2.6959 O   0  0  0  0  0  1  0  0  0  0  0  0
    4.7979    0.3230   -2.9980 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2093    1.4800   -3.6288 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1955    1.9764   -4.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9196    2.2754   -4.0520 N   0  0  0  0  0  4  0  0  0  0  0  0
    3.0671    3.0569   -2.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1933    3.1099   -5.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1174    1.1200   -3.7835 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4683   -1.8836    2.5676 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8618    1.8903    3.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2261    2.3187    4.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1136    1.7915   -1.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1772    2.2122   -0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9146    0.7821   -0.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8036    0.1695    0.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6296   -0.0223   -0.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4950    2.2686   -2.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1358    1.2432   -4.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0653    1.1830   -5.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4041    0.2406   -4.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1210    0.8903   -2.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  CHG  2  45  -1  49   1
M  END

Synonyms

Value	Source
1-Hexadecanoyl-2-(11Z-octadecenoyl)-sn-glycero-3-phosphocholine	ChEBI
1-Palmitoyl-2-vaccenoyl-sn-glycero-3-phosphocholine	ChEBI
GPCho(16:0/18:1)	ChEBI
PC(34:1)	Lipid Annotator, HMDB
PC(16:0/18:1)	Lipid Annotator, HMDB
Phosphatidylcholine(34:1)	Lipid Annotator, HMDB
PC(16:0/18:1(11Z))	Lipid Annotator
Lecithin	Lipid Annotator, HMDB
Phosphatidylcholine(16:0/18:1)	Lipid Annotator, HMDB
GPCho(34:1)	Lipid Annotator, HMDB

Chemical Formula

C₄₂H₈₂NO₈P

Average Molecular Weight

760.0761

Monoisotopic Molecular Weight

759.577805117

IUPAC Name

(2-{[(2R)-3-(hexadecanoyloxy)-2-[(11Z)-octadec-11-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium

Traditional Name

(2-{[(2R)-3-(hexadecanoyloxy)-2-[(11Z)-octadec-11-enoyloxy]propyl phosphono]oxy}ethyl)trimethylazanium

CAS Registry Number

Not Available

SMILES

[H][C@@](COC(=O)CCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/CCCCCC

InChI Identifier

InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h16,18,40H,6-15,17,19-39H2,1-5H3/b18-16-/t40-/m1/s1

InChI Key

AEPVLLKGEBHLEJ-KWNHIAGJSA-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

phosphatidylcholine 34:1 (CHEBI:85037 )
Diacylglycerophosphocholines (LMGP01010576 )

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	2.1e-05 g/L	ALOGPS
logP	5.58	ALOGPS
logP	8.64	ChemAxon
logS	-7.6	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	41	ChemAxon
Refractivity	226.18 m³·mol⁻¹	ChemAxon
Polarizability	94.63 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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-13	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ufr-0000690700-b47931c56f5577038cbf	2016-09-19	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0090000200-8a02f4f7db2e5f6ad6d3	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0090001000-d7512491c7b727e3510b	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0bu9-3090000000-233ed17909231aa2cb27	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0000000900-5c2654109ac5e1768f70	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0090011500-7a5d8e1bddcf148f2ccd	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a59-2191000000-0df8bbb6d71fc309b844	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0000000900-c437fa62968cd6370d11	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0000000900-5d47ab6a1cc6748bc9e4	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-0100390200-23190823d11b53855b76	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0000000900-fc5ea85eb3704fac1e2a	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03e9-0600000900-91dd06610a8a97fa32c6	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f89-1900230300-10b8449ffe5fd02447c1	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0000000900-122890d5f0b74a98dbf8	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0000000900-03d1b99daac1f51a0754	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-0500190100-8208b795ba85536babf4	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0000000900-b3c6e728ecd1d8ae0cd1	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0030000900-bf81a9b0f9d9baf1ad05	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a66-0090000400-374088f1c13fb1e9653d	2021-09-24	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

All Tissues
Blood
Feces
Saliva
Urine

Tissue Locations

All Tissues

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Proteins

#<MetaboliteProteinLink:0x000055b76e16d9f8>

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Related Health Condition	Evidence Type	Measured in Matrix	Reference
Obesity	Decreased	This associated disease is originally imported from HMDB metabolite HMDB0007971 concentration id 139575	Association	Human Urine	26910390	details
Obesity		This associated disease is originally imported from HMDB metabolite HMDB0007971 concentration id 140002	Association	Human Blood	Metabolomics reveals determinants of weight loss during lifestyle intervention in obese children	details
Obesity		This associated disease is originally imported from HMDB metabolite HMDB0007971 concentration id 140003	Association	Human Blood	Metabolomics reveals determinants of weight loss during lifestyle intervention in obese children	details

Microbial Sources

Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Fungi	Ascomycota	1	Human Feces	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference	Details

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Age	Sex	Health Condition	Data Source	Reference
Human	Detected and Quantified	2.86	0.18			Adolescent (13-18 years old)	Both	Obese	HMDB	26910390	details
Human	Detected and Quantified	316.441	96.259			Adult (>18 years old)	Female	Pregnancy	HMDB	24704061	details
Human	Detected and Quantified	0.0077		0.0023	0.05	Adult (>18 years old)	Both	Normal	HMDB	24023812	details
Human	Detected and Quantified	0.65	0.67			Adult (>18 years old)	Both	Normal	HMDB	27624970	details
Human	Detected and Quantified	105		91.8	119	Newborn (0-30 days old)		Normal	HMDB	25754623	details
Human	Detected and Quantified	173		145	199	Infant (0-1 year old)		Normal	HMDB	25754623	details
Human	Detected and Quantified	2.21	1.94			Adult (>18 years old)	Both	Normal	HMDB	27624970	details
Human	Detected and Quantified	242.2	51.3			Adult (>18 years old)	Both	Normal	HMDB	28278231	details
Human	Detected and Quantified	4.00	0.35			Adolescent (13-18 years old)	Both	Normal	HMDB	26910390	details
Human	Detected and Quantified	170.6	49.9			Children (1-13 years old)	Both	Obesity	HMDB	Metabolomics reveals determinants of weight loss during lifestyle intervention in obese children	details
Human	Detected and Quantified	208.6	57.9			Children (1-13 years old)	Both	Obesity	HMDB	Metabolomics reveals determinants of weight loss during lifestyle intervention in obese children	details
Human	Detected and Quantified	0.214	0.082			Adult (>18 years old)	Both	Normal	HMDB	Zerihun T. Dame, Farid Aziat, Rupasri Mandal, Ram Krishnamurthy, Souhaila Bouatra, Shima Borzouie, An Chi Guo, Tanvir Sajed, Lu Deng, Hong Lin, Philip Liu, Edison Dong, David S. Wishart "The human saliva metabolome" Metabolomics (2015) DOI 10.1007/s11306-015-0840-5	details
Human All Tissues	Detected but not Quantified					Not Specified	Not Specified	Normal	HMDB	34986597	details

External Links

HMDB ID

HMDB0007971

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24766644

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24778688

PDB ID

Not Available

ChEBI ID

85037

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Ramirez-Gaona M, Marcu A, Pon A, Guo AC, Sajed T, Wishart NA, Karu N, Djoumbou Feunang Y, Arndt D, Wishart DS: YMDB 2.0: a significantly expanded version of the yeast metabolome database. Nucleic Acids Res. 2017 Jan 4;45(D1):D440-D445. doi: 10.1093/nar/gkw1058. Epub 2016 Nov 28. [PubMed:27899612 ]

Showing metabocard for PC(16:0/18:1(11Z)) (MMDBc0033767)

MOL for #<Metabolite:0x000055b76a6c3488>

3D MOL for #<Metabolite:0x000055b76a6c3488>

3D SDF for #<Metabolite:0x000055b76a6c3488>

3D-SDF for #<Metabolite:0x000055b76a6c3488>

PDB for #<Metabolite:0x000055b76a6c3488>

3D PDB for #<Metabolite:0x000055b76a6c3488>

SMILES for #<Metabolite:0x000055b76a6c3488>

INCHI for #<Metabolite:0x000055b76a6c3488>

Structure for #<Metabolite:0x000055b76a6c3488>

3D Structure for #<Metabolite:0x000055b76a6c3488>