MiMeDB: Showing metabocard for LysoPC(0:0/18:0) (MMDBc0060114)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2023-01-31 22:00:04 UTC

Update Date

2023-01-31 22:00:04 UTC

Metabolite ID

MMDBc0060114

Metabolite Identification

Common Name

LysoPC(0:0/18:0)

Description

LysoPC(0:0/18:0) is a lysophospholipid (LyP). It is a monoglycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. LysoPC(0:0/18:0), in particular, consists of one octadecanoyl chain. Lysophosphatidylcholines can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) position. Fatty acids containing 16, 18 and 20 carbons are the most common. LysoPC(20:3(5Z,8Z,11Z)), in particular, consists of one chain of mead acid at the C-1 position. The mead acid moiety is derived from fish oils, liver and kidney. Lysophosphatidylcholine is found in small amounts in most tissues. It is formed by hydrolysis of phosphatidylcholine by the enzyme phospholipase A2, as part of the de-acylation/re-acylation cycle that controls its overall molecular species composition. It can also be formed inadvertently during extraction of lipids from tissues if the phospholipase is activated by careless handling.

Structure

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

PC(0:0/18:0)
  Mrv1652303192020102D          

 36 35  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
   -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
  -11.3649   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0790   -0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7931   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5072   -0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2214   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9355   -0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6496   -0.3549    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
 10 18  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
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  CHG  2   5  -1  14   1
M  END

HMDB0011128
     RDKit          3D
LysoPC(0:0/18:0)
 89 88  0  0  0  0  0  0  0  0999 V2000
   10.3290   -0.2559   -3.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9782   -0.8902   -3.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8887   -1.4904   -2.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0643   -0.3886   -1.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9686   -1.0347    0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1220   -0.0680    1.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0783    1.0231    1.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6739    0.4556    1.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7297    1.6330    1.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2642    1.1881    1.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0243    0.4205    2.9284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5763    0.0208    3.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1914   -0.8389    1.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557   -1.2615    1.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1563   -0.0952    2.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1157    0.8094    0.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0774    1.9598    0.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    1.4568    1.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3566    2.3115    1.3413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8883    0.1759    0.8591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2140   -0.2595    0.9561 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4499   -1.2578    2.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8167   -1.5873    2.0257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7951   -0.7386   -0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7330    0.3598   -1.2363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3939   -0.1730   -2.7209 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.3583   -0.9996   -3.4108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7602    1.2096   -3.6198 O   0  0  0  0  0  1  0  0  0  0  0  0
   -6.7890   -1.0466   -2.3468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8939   -0.2145   -2.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1065   -1.0214   -1.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2925   -0.2488   -1.6779 N   0  0  0  0  0  4  0  0  0  0  0  0
  -11.4787   -1.0314   -2.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5083    0.1890   -0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3164    0.9297   -2.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3054    0.7428   -3.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6178   -0.1333   -4.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0747   -0.9024   -3.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1630   -0.1429   -3.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8294   -1.6754   -4.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8484   -1.8610   -1.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5897   -2.3200   -1.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0347    0.0730   -1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2593    0.3526   -1.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0311   -1.5926    0.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7908   -1.7677    0.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0385   -0.6137    2.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1101    0.4417    1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1251    1.6778    0.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2689    1.6558    2.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4364   -0.1696    0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5880   -0.1618    2.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7952    2.2166    0.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9383    2.3313    2.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0557    0.5698    0.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534    2.1062    1.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6447   -0.5167    2.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2682    0.9778    3.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0010    0.9830    3.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4365   -0.5399    3.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2595   -0.2546    0.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8329   -1.7560    1.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6307   -1.8104    2.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5383   -1.9652    1.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2024   -0.4377    2.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0951    0.5174    2.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4914    0.1896   -0.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9140    1.1612    0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8099    2.6388    1.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0095    2.5317   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8220    0.6553    1.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2755   -0.7953    3.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8221   -2.1580    1.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2083   -1.6262    2.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8459   -1.0322   -0.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2863   -1.6167   -0.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0641    0.4249   -3.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6691    0.4701   -1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2836   -1.7481   -2.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8977   -1.5541   -0.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2451   -2.0844   -1.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6826   -0.9472   -3.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3505   -0.6702   -1.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5627   -0.6302    0.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5178    0.6905   -0.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7833    0.9860   -0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5123    1.6377   -2.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1872    0.5954   -3.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3309    1.3941   -2.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 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
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  2 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  6 47  1  0
  6 48  1  0
  7 49  1  0
  7 50  1  0
  8 51  1  0
  8 52  1  0
  9 53  1  0
  9 54  1  0
 10 55  1  0
 10 56  1  0
 11 57  1  0
 11 58  1  0
 12 59  1  0
 12 60  1  0
 13 61  1  0
 13 62  1  0
 14 63  1  0
 14 64  1  0
 15 65  1  0
 15 66  1  0
 16 67  1  0
 16 68  1  0
 17 69  1  0
 17 70  1  0
 21 71  1  1
 22 72  1  0
 22 73  1  0
 23 74  1  0
 24 75  1  0
 24 76  1  0
 30 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 33 81  1  0
 33 82  1  0
 33 83  1  0
 34 84  1  0
 34 85  1  0
 34 86  1  0
 35 87  1  0
 35 88  1  0
 35 89  1  0
M  CHG  2  28  -1  32   1
M  END

PC(0:0/18:0)
  Mrv1652303192020102D          

 36 35  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
   -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
  -11.3649   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0790   -0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7931   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5072   -0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2214   -0.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.9355   -0.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6496   -0.3549    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
 10 18  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
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
M  CHG  2   5  -1  14   1
M  END
> <DATABASE_ID>
MMDBc0060114

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](CO)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C26H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)34-25(23-28)24-33-35(30,31)32-22-21-27(2,3)4/h25,28H,5-24H2,1-4H3/t25-/m1/s1

> <INCHI_KEY>
IQGPMZRCLCCXAG-RUZDIDTESA-N

> <FORMULA>
C26H54NO7P

> <MOLECULAR_WEIGHT>
523.6832

> <EXACT_MASS>
523.363789599

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
62.3322692018541

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-3-hydroxy-2-(octadecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
2.081879806861589

> <ALOGPS_LOGS>
-6.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.579258211672176

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550617598182955

> <JCHEM_PKA_STRONGEST_BASIC>
-2.983758125699806

> <JCHEM_POLAR_SURFACE_AREA>
105.12

> <JCHEM_REFRACTIVITY>
151.47570000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.19e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-3-hydroxy-2-(octadecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0011128
     RDKit          3D
LysoPC(0:0/18:0)
 89 88  0  0  0  0  0  0  0  0999 V2000
   10.3290   -0.2559   -3.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9782   -0.8902   -3.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8887   -1.4904   -2.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0643   -0.3886   -1.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0783    1.0231    1.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6739    0.4556    1.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7297    1.6330    1.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2642    1.1881    1.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0243    0.4205    2.9284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5763    0.0208    3.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1914   -0.8389    1.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557   -1.2615    1.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1563   -0.0952    2.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1157    0.8094    0.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0774    1.9598    0.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3566    2.3115    1.3413 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2140   -0.2595    0.9561 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4499   -1.2578    2.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8167   -1.5873    2.0257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7951   -0.7386   -0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7330    0.3598   -1.2363 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3583   -0.9996   -3.4108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7602    1.2096   -3.6198 O   0  0  0  0  0  1  0  0  0  0  0  0
   -6.7890   -1.0466   -2.3468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8939   -0.2145   -2.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1065   -1.0214   -1.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2925   -0.2488   -1.6779 N   0  0  0  0  0  4  0  0  0  0  0  0
  -11.4787   -1.0314   -2.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5083    0.1890   -0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3164    0.9297   -2.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3054    0.7428   -3.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6178   -0.1333   -4.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0747   -0.9024   -3.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1630   -0.1429   -3.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8294   -1.6754   -4.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8484   -1.8610   -1.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5897   -2.3200   -1.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0347    0.0730   -1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2593    0.3526   -1.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0311   -1.5926    0.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7908   -1.7677    0.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0385   -0.6137    2.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1101    0.4417    1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1251    1.6778    0.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2689    1.6558    2.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4364   -0.1696    0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5880   -0.1618    2.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7952    2.2166    0.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9383    2.3313    2.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0557    0.5698    0.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534    2.1062    1.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6447   -0.5167    2.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2682    0.9778    3.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0010    0.9830    3.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4365   -0.5399    3.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2595   -0.2546    0.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8329   -1.7560    1.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6307   -1.8104    2.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5383   -1.9652    1.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2024   -0.4377    2.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0951    0.5174    2.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4914    0.1896   -0.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9140    1.1612    0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8099    2.6388    1.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0095    2.5317   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8220    0.6553    1.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2755   -0.7953    3.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8221   -2.1580    1.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2083   -1.6262    2.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8459   -1.0322   -0.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2863   -1.6167   -0.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0641    0.4249   -3.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6691    0.4701   -1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2836   -1.7481   -2.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8977   -1.5541   -0.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2451   -2.0844   -1.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6826   -0.9472   -3.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3505   -0.6702   -1.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5627   -0.6302    0.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5178    0.6905   -0.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7833    0.9860   -0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5123    1.6377   -2.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1872    0.5954   -3.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3309    1.3941   -2.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 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
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  2 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  6 47  1  0
  6 48  1  0
  7 49  1  0
  7 50  1  0
  8 51  1  0
  8 52  1  0
  9 53  1  0
  9 54  1  0
 10 55  1  0
 10 56  1  0
 11 57  1  0
 11 58  1  0
 12 59  1  0
 12 60  1  0
 13 61  1  0
 13 62  1  0
 14 63  1  0
 14 64  1  0
 15 65  1  0
 15 66  1  0
 16 67  1  0
 16 68  1  0
 17 69  1  0
 17 70  1  0
 21 71  1  1
 22 72  1  0
 22 73  1  0
 23 74  1  0
 24 75  1  0
 24 76  1  0
 30 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 33 81  1  0
 33 82  1  0
 33 83  1  0
 34 84  1  0
 34 85  1  0
 34 86  1  0
 35 87  1  0
 35 88  1  0
 35 89  1  0
M  CHG  2  28  -1  32   1
M  END

HEADER    PROTEIN                                 19-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PC(0:0/18:0)                                      
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      -6.551  -1.434   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -6.551  -2.874   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -7.884  -0.662   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -9.217  -1.434   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -10.550  -0.662   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -11.883  -1.434   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -13.216  -0.662   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -14.549  -1.434   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -15.882  -0.662   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -17.215  -1.434   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -18.548  -0.662   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -19.881  -1.434   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -21.214  -0.662   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -22.547  -1.434   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -23.880  -0.662   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -25.214  -1.434   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -26.547  -0.662   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -27.880  -1.434   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -29.213  -0.662   0.000  0.00  0.00           C+0
CONECT    1    6                                                            
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   18                                                       
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   10   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   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35                                                            
MASTER        0    0    0    0    0    0    0    0   36    0   70    0
END

COMPND    HMDB0011128
HETATM    1  C1  UNL     1      10.329  -0.256  -3.623  1.00  0.00           C  
HETATM    2  C2  UNL     1       8.978  -0.890  -3.482  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.889  -1.490  -2.074  1.00  0.00           C  
HETATM    4  C4  UNL     1       9.064  -0.389  -1.050  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.969  -1.035   0.308  1.00  0.00           C  
HETATM    6  C6  UNL     1       9.122  -0.068   1.437  1.00  0.00           C  
HETATM    7  C7  UNL     1       8.078   1.023   1.446  1.00  0.00           C  
HETATM    8  C8  UNL     1       6.674   0.456   1.563  1.00  0.00           C  
HETATM    9  C9  UNL     1       5.730   1.633   1.566  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.264   1.188   1.673  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.024   0.420   2.928  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.576   0.021   3.017  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.191  -0.839   1.855  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.756  -1.261   1.989  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.156  -0.095   2.036  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.116   0.809   0.838  1.00  0.00           C  
HETATM   17  C17 UNL     1      -1.077   1.960   0.958  1.00  0.00           C  
HETATM   18  C18 UNL     1      -2.458   1.457   1.051  1.00  0.00           C  
HETATM   19  O1  UNL     1      -3.357   2.312   1.341  1.00  0.00           O  
HETATM   20  O2  UNL     1      -2.888   0.176   0.859  1.00  0.00           O  
HETATM   21  C19 UNL     1      -4.214  -0.260   0.956  1.00  0.00           C  
HETATM   22  C20 UNL     1      -4.450  -1.258   2.068  1.00  0.00           C  
HETATM   23  O3  UNL     1      -5.817  -1.587   2.026  1.00  0.00           O  
HETATM   24  C21 UNL     1      -4.795  -0.739  -0.355  1.00  0.00           C  
HETATM   25  O4  UNL     1      -4.733   0.360  -1.236  1.00  0.00           O  
HETATM   26  P1  UNL     1      -5.394  -0.173  -2.721  1.00  0.00           P  
HETATM   27  O5  UNL     1      -4.358  -1.000  -3.411  1.00  0.00           O  
HETATM   28  O6  UNL     1      -5.760   1.210  -3.620  1.00  0.00           O1-
HETATM   29  O7  UNL     1      -6.789  -1.047  -2.347  1.00  0.00           O  
HETATM   30  C22 UNL     1      -7.894  -0.214  -2.189  1.00  0.00           C  
HETATM   31  C23 UNL     1      -9.107  -1.021  -1.859  1.00  0.00           C  
HETATM   32  N1  UNL     1     -10.292  -0.249  -1.678  1.00  0.00           N1+
HETATM   33  C24 UNL     1     -11.479  -1.031  -2.052  1.00  0.00           C  
HETATM   34  C25 UNL     1     -10.508   0.189  -0.317  1.00  0.00           C  
HETATM   35  C26 UNL     1     -10.316   0.930  -2.527  1.00  0.00           C  
HETATM   36  H1  UNL     1      10.305   0.743  -3.134  1.00  0.00           H  
HETATM   37  H2  UNL     1      10.618  -0.133  -4.685  1.00  0.00           H  
HETATM   38  H3  UNL     1      11.075  -0.902  -3.077  1.00  0.00           H  
HETATM   39  H4  UNL     1       8.163  -0.143  -3.572  1.00  0.00           H  
HETATM   40  H5  UNL     1       8.829  -1.675  -4.239  1.00  0.00           H  
HETATM   41  H6  UNL     1       7.848  -1.861  -1.973  1.00  0.00           H  
HETATM   42  H7  UNL     1       9.590  -2.320  -1.946  1.00  0.00           H  
HETATM   43  H8  UNL     1      10.035   0.073  -1.225  1.00  0.00           H  
HETATM   44  H9  UNL     1       8.259   0.353  -1.215  1.00  0.00           H  
HETATM   45  H10 UNL     1       8.031  -1.593   0.423  1.00  0.00           H  
HETATM   46  H11 UNL     1       9.791  -1.768   0.379  1.00  0.00           H  
HETATM   47  H12 UNL     1       9.038  -0.614   2.386  1.00  0.00           H  
HETATM   48  H13 UNL     1      10.110   0.442   1.432  1.00  0.00           H  
HETATM   49  H14 UNL     1       8.125   1.678   0.561  1.00  0.00           H  
HETATM   50  H15 UNL     1       8.269   1.656   2.335  1.00  0.00           H  
HETATM   51  H16 UNL     1       6.436  -0.170   0.690  1.00  0.00           H  
HETATM   52  H17 UNL     1       6.588  -0.162   2.467  1.00  0.00           H  
HETATM   53  H18 UNL     1       5.795   2.217   0.643  1.00  0.00           H  
HETATM   54  H19 UNL     1       5.938   2.331   2.405  1.00  0.00           H  
HETATM   55  H20 UNL     1       4.056   0.570   0.773  1.00  0.00           H  
HETATM   56  H21 UNL     1       3.653   2.106   1.596  1.00  0.00           H  
HETATM   57  H22 UNL     1       4.645  -0.517   2.896  1.00  0.00           H  
HETATM   58  H23 UNL     1       4.268   0.978   3.841  1.00  0.00           H  
HETATM   59  H24 UNL     1       2.001   0.983   3.030  1.00  0.00           H  
HETATM   60  H25 UNL     1       2.437  -0.540   3.966  1.00  0.00           H  
HETATM   61  H26 UNL     1       2.259  -0.255   0.916  1.00  0.00           H  
HETATM   62  H27 UNL     1       2.833  -1.756   1.805  1.00  0.00           H  
HETATM   63  H28 UNL     1       0.631  -1.810   2.960  1.00  0.00           H  
HETATM   64  H29 UNL     1       0.538  -1.965   1.153  1.00  0.00           H  
HETATM   65  H30 UNL     1      -1.202  -0.438   2.256  1.00  0.00           H  
HETATM   66  H31 UNL     1       0.095   0.517   2.947  1.00  0.00           H  
HETATM   67  H32 UNL     1      -0.491   0.190  -0.029  1.00  0.00           H  
HETATM   68  H33 UNL     1       0.914   1.161   0.605  1.00  0.00           H  
HETATM   69  H34 UNL     1      -0.810   2.639   1.794  1.00  0.00           H  
HETATM   70  H35 UNL     1      -1.010   2.532  -0.001  1.00  0.00           H  
HETATM   71  H36 UNL     1      -4.822   0.655   1.224  1.00  0.00           H  
HETATM   72  H37 UNL     1      -4.275  -0.795   3.061  1.00  0.00           H  
HETATM   73  H38 UNL     1      -3.822  -2.158   1.964  1.00  0.00           H  
HETATM   74  H39 UNL     1      -6.208  -1.626   2.918  1.00  0.00           H  
HETATM   75  H40 UNL     1      -5.846  -1.032  -0.156  1.00  0.00           H  
HETATM   76  H41 UNL     1      -4.286  -1.617  -0.764  1.00  0.00           H  
HETATM   77  H42 UNL     1      -8.064   0.425  -3.080  1.00  0.00           H  
HETATM   78  H43 UNL     1      -7.669   0.470  -1.346  1.00  0.00           H  
HETATM   79  H44 UNL     1      -9.284  -1.748  -2.688  1.00  0.00           H  
HETATM   80  H45 UNL     1      -8.898  -1.554  -0.892  1.00  0.00           H  
HETATM   81  H46 UNL     1     -11.245  -2.084  -1.846  1.00  0.00           H  
HETATM   82  H47 UNL     1     -11.683  -0.947  -3.145  1.00  0.00           H  
HETATM   83  H48 UNL     1     -12.351  -0.670  -1.471  1.00  0.00           H  
HETATM   84  H49 UNL     1     -10.563  -0.630   0.404  1.00  0.00           H  
HETATM   85  H50 UNL     1     -11.518   0.691  -0.307  1.00  0.00           H  
HETATM   86  H51 UNL     1      -9.783   0.986  -0.021  1.00  0.00           H  
HETATM   87  H52 UNL     1      -9.512   1.638  -2.314  1.00  0.00           H  
HETATM   88  H53 UNL     1     -10.187   0.595  -3.593  1.00  0.00           H  
HETATM   89  H54 UNL     1     -11.331   1.394  -2.490  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3   39   40
CONECT    3    4   41   42
CONECT    4    5   43   44
CONECT    5    6   45   46
CONECT    6    7   47   48
CONECT    7    8   49   50
CONECT    8    9   51   52
CONECT    9   10   53   54
CONECT   10   11   55   56
CONECT   11   12   57   58
CONECT   12   13   59   60
CONECT   13   14   61   62
CONECT   14   15   63   64
CONECT   15   16   65   66
CONECT   16   17   67   68
CONECT   17   18   69   70
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   24   71
CONECT   22   23   72   73
CONECT   23   74
CONECT   24   25   75   76
CONECT   25   26
CONECT   26   27   27   28   29
CONECT   29   30
CONECT   30   31   77   78
CONECT   31   32   79   80
CONECT   32   33   34   35
CONECT   33   81   82   83
CONECT   34   84   85   86
CONECT   35   87   88   89
END

HMDB0011128
     RDKit          3D
LysoPC(0:0/18:0)
 89 88  0  0  0  0  0  0  0  0999 V2000
   10.3290   -0.2559   -3.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9782   -0.8902   -3.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8887   -1.4904   -2.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0643   -0.3886   -1.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9686   -1.0347    0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1220   -0.0680    1.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0783    1.0231    1.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6739    0.4556    1.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7297    1.6330    1.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2642    1.1881    1.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0243    0.4205    2.9284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5763    0.0208    3.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1914   -0.8389    1.8553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557   -1.2615    1.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1563   -0.0952    2.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1157    0.8094    0.8384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0774    1.9598    0.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    1.4568    1.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3566    2.3115    1.3413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8883    0.1759    0.8591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2140   -0.2595    0.9561 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4499   -1.2578    2.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8167   -1.5873    2.0257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7951   -0.7386   -0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7330    0.3598   -1.2363 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3939   -0.1730   -2.7209 P   0  0  0  0  0  5  0  0  0  0  0  0
   -4.3583   -0.9996   -3.4108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7602    1.2096   -3.6198 O   0  0  0  0  0  1  0  0  0  0  0  0
   -6.7890   -1.0466   -2.3468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8939   -0.2145   -2.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1065   -1.0214   -1.8585 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2925   -0.2488   -1.6779 N   0  0  0  0  0  4  0  0  0  0  0  0
  -11.4787   -1.0314   -2.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5083    0.1890   -0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3164    0.9297   -2.5269 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3054    0.7428   -3.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6178   -0.1333   -4.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0747   -0.9024   -3.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1630   -0.1429   -3.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8294   -1.6754   -4.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8484   -1.8610   -1.9726 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5897   -2.3200   -1.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0347    0.0730   -1.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2593    0.3526   -1.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0311   -1.5926    0.4230 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7908   -1.7677    0.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0385   -0.6137    2.3862 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1101    0.4417    1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1251    1.6778    0.5614 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2689    1.6558    2.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4364   -0.1696    0.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5880   -0.1618    2.4668 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7952    2.2166    0.6432 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9383    2.3313    2.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0557    0.5698    0.7734 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534    2.1062    1.5965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6447   -0.5167    2.8965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2682    0.9778    3.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0010    0.9830    3.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4365   -0.5399    3.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2595   -0.2546    0.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8329   -1.7560    1.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6307   -1.8104    2.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5383   -1.9652    1.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2024   -0.4377    2.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0951    0.5174    2.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4914    0.1896   -0.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9140    1.1612    0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8099    2.6388    1.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0095    2.5317   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8220    0.6553    1.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2755   -0.7953    3.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8221   -2.1580    1.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2083   -1.6262    2.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8459   -1.0322   -0.1564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2863   -1.6167   -0.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0641    0.4249   -3.0804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6691    0.4701   -1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2836   -1.7481   -2.6879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8977   -1.5541   -0.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2451   -2.0844   -1.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6826   -0.9472   -3.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3505   -0.6702   -1.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5627   -0.6302    0.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5178    0.6905   -0.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7833    0.9860   -0.0206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5123    1.6377   -2.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1872    0.5954   -3.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3309    1.3941   -2.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 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
 21 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  2 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  6 47  1  0
  6 48  1  0
  7 49  1  0
  7 50  1  0
  8 51  1  0
  8 52  1  0
  9 53  1  0
  9 54  1  0
 10 55  1  0
 10 56  1  0
 11 57  1  0
 11 58  1  0
 12 59  1  0
 12 60  1  0
 13 61  1  0
 13 62  1  0
 14 63  1  0
 14 64  1  0
 15 65  1  0
 15 66  1  0
 16 67  1  0
 16 68  1  0
 17 69  1  0
 17 70  1  0
 21 71  1  1
 22 72  1  0
 22 73  1  0
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 30 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 33 81  1  0
 33 82  1  0
 33 83  1  0
 34 84  1  0
 34 85  1  0
 34 86  1  0
 35 87  1  0
 35 88  1  0
 35 89  1  0
M  CHG  2  28  -1  32   1
M  END

Synonyms

Value	Source
(2R)-3-Hydroxy-2-(stearoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphate	HMDB
2-Octadecanoyl-sn-glycero-3-phosphocholine	HMDB
2-Stearoyllysophosphatidylcholine	HMDB
LPC (18:0)	HMDB
PC(0:0/18:0)	HMDB
Stearoyl lysophosphatidylcholine	HMDB
(2R)-3-Hydroxy-2-(stearoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphoric acid	HMDB
1-Hydroxy-2-octadecanoyl-sn-glycero-3-phosphocholine	HMDB
1-Hydroxy-2-stearoyl-sn-glycero-3-phosphocholine	HMDB
Lysophosphatidylcholine	HMDB
2-Stearoyl-glycero-3-phosphocholine	HMDB
LysoPC(18:0)	HMDB
LPC(0:0/18:0)	HMDB
Lysophosphatidylcholine(0:0/18:0)	HMDB
LyPC(0:0/18:0)	HMDB
Lysophosphatidylcholine(18:0)	HMDB
LPC(18:0)	HMDB
LyPC(18:0)	HMDB
2-Octadecanoyl-glycero-3-phosphocholine	HMDB
2-Octadecanoylglycerophosphocholine	HMDB
2-Stearoylglycerophosphocholine	HMDB
LysoPC(0:0/18:0)	Lipid Annotator

Molecular Formula

C₂₆H₅₄NO₇P

Average Mass

523.6832

Monoisotopic Mass

523.363789599

IUPAC Name

(2-{[(2R)-3-hydroxy-2-(octadecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

Traditional Name

(2-{[(2R)-3-hydroxy-2-(octadecanoyloxy)propyl phosphono]oxy}ethyl)trimethylazanium

CAS Registry Number

Not Available

SMILES

[H][C@@](CO)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C26H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)34-25(23-28)24-33-35(30,31)32-22-21-27(2,3)4/h25,28H,5-24H2,1-4H3/t25-/m1/s1

InChI Key

IQGPMZRCLCCXAG-RUZDIDTESA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-acyl-sn-glycero-3-phosphocholines. These are glycerophosphocholines in which the glycerol is esterified with a fatty acid at O-2 position, and linked at position 3 to a phosphocholine.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphocholines

Direct Parent

2-acyl-sn-glycero-3-phosphocholines

Alternative Parents

Substituents

2-acyl-sn-glycero-3-phosphocholine
Phosphocholine
Fatty acid ester
Dialkyl phosphate
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Fatty acyl
Tetraalkylammonium salt
Quaternary ammonium salt
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic oxide
Alcohol
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organopnictogen compound
Organic oxygen compound
Primary alcohol
Carbonyl group
Organic salt
Amine
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

2-acyl-sn-glycero-3-phosphocholine (CHEBI:76076 )
lysophosphatidylcholine 18:0 (CHEBI:76076 )
Monoacylglycerophosphocholines (LMGP01050076 )

Functional Ontology

Not Available

Physical Properties

State

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.00022 g/L	ALOGPS
logP	2.5	ALOGPS
logP	2.08	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	105.12 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	151.48 m³·mol⁻¹	ChemAxon
Polarizability	62.33 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	splash10-0fek-9550100000-80d62412107a36847bc7	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-008a-9721020000-9b41f1bf1e3d5e7cf26c	2017-10-06	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0fc0-0900060000-e99379bc4ac53cc77147	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0ul0-0900050000-23f28f5f047f20928b27	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0ul0-0900050000-bfd773fc6fa74017c0dc	2021-09-20	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-9071130000-2c3354f59d1c3ced0f44	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00n3-8292010000-d0e88a09c384d49429af	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-002r-9130000000-de498d2cd72d4ce9e8ba	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00e9-0070290000-bdddd2700d06c482f6d8	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014r-2370920000-8d3fcd824e1c0856f606	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00o0-6290000000-dabf6a0ad90d8af67ae6	2017-09-01	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-1100090000-3808cd3b9510a0dec128	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-2910020000-6397418d2fe7e18b74e4	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00dr-6900000000-b110314336110b417795	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0000090000-c3d13afe335d8b212b66	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0089-0090160000-c2b2361f52a0743ec66a	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-003r-8290200000-f73f39a5b22cf648489f	2021-09-24	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

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

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

External Links

HMDB ID

HMDB0011128

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB027907

KNApSAcK ID

Not Available

Chemspider ID

24766523

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24779491

PDB ID

Not Available

ChEBI ID

76076

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Showing metabocard for LysoPC(0:0/18:0) (MMDBc0060114)

MOL for #<Metabolite:0x00007f47044977b0>

3D MOL for #<Metabolite:0x00007f47044977b0>

3D SDF for #<Metabolite:0x00007f47044977b0>

3D-SDF for #<Metabolite:0x00007f47044977b0>

PDB for #<Metabolite:0x00007f47044977b0>

3D PDB for #<Metabolite:0x00007f47044977b0>

SMILES for #<Metabolite:0x00007f47044977b0>

INCHI for #<Metabolite:0x00007f47044977b0>

Structure for #<Metabolite:0x00007f47044977b0>

3D Structure for #<Metabolite:0x00007f47044977b0>