MiMeDB: Showing metabocard for LysoPC(15:0) (MMDBc0057174)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-11-09 19:23:51 UTC

Update Date

2022-12-15 22:52:23 UTC

Metabolite ID

MMDBc0057174

Metabolite Identification

Common Name

LysoPC(15:0)

Description

LysoPC(15:0/0:0) is a lysophospholipid (LyP). It is a monoglycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. LysoPC(15:0/0:0), in particular, consists of one pentadecanoyl 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(15:0/0:0)
  Mrv1652303192020102D          

 33 32  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
  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
 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
M  CHG  2   5  -1  14   1
M  END

HMDB0010381
     RDKit          3D
LysoPC(15:0/0:0)
 80 79  0  0  0  0  0  0  0  0999 V2000
   11.4893   -0.9144   -1.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7607   -0.2742   -0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6140    0.5941   -0.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5495   -0.1269   -1.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9169   -1.2536   -0.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2512   -0.8215    0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1462    0.1817    0.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5507    0.5435    1.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9732   -0.5678    2.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9071   -1.4128    1.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5850   -0.8720    1.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5509    0.1292    0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1167    0.5705    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382   -0.5556   -0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1289   -0.0340   -0.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0651   -0.7938   -0.9453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3627    1.3126   -0.4023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6077    1.9172   -0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6770    1.3880    0.2745 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3672    1.5866    1.6277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0193    2.0866    0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3321    1.8922   -1.3332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7795    2.6036   -1.7676 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.5484    3.4043   -3.0379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3308    3.7092   -0.5933 O   0  0  0  0  0  1  0  0  0  0  0  0
   -7.9791    1.4669   -2.1187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3447    0.7318   -0.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4074   -0.2439   -1.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8757   -1.0688   -0.3202 N   0  0  0  0  0  4  0  0  0  0  0  0
  -10.5863   -0.3304    0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8375   -2.0155   -0.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8011   -1.8491    0.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5967   -0.6935   -1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1545   -0.6129   -2.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4362   -2.0319   -1.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4832    0.3689    0.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4466   -1.0564    0.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0183    1.3905   -1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2135    1.0859    0.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7625    0.6128   -1.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9421   -0.5158   -2.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1324   -1.6930   -1.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6239   -2.0525   -0.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7767   -1.7250    0.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9295   -0.4082    1.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4091   -0.1320   -0.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6229    1.1099   -0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352    1.4969    1.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5029    0.8401    2.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8221   -1.2162    2.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750   -0.1165    3.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2421   -2.0946    1.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6926   -2.1930    2.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0282   -0.4597    2.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9786   -1.7658    1.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9571   -0.2965   -0.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0642    1.0674    0.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1227    1.3283   -0.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6672    1.0375    1.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6207   -0.9861   -1.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1072   -1.3490    0.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9089    1.8451   -1.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5019    3.0109   -0.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7814    0.3003    0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2314    2.5589    1.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7673    1.5314    0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9185    3.1424    0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4820    0.2690   -0.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7627    1.4862   -0.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2399    0.3333   -1.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9767   -0.9179   -2.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1740    0.4957    0.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8919    0.0205    1.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3001   -1.0220    1.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1602   -2.7679   -0.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2881   -2.4888   -1.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6647   -1.4293   -1.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5976   -1.6091    1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0204   -2.9559    0.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8955   -1.7262   -0.3935 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  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
  9 51  1  0
 10 52  1  0
 10 53  1  0
 11 54  1  0
 11 55  1  0
 12 56  1  0
 12 57  1  0
 13 58  1  0
 13 59  1  0
 14 60  1  0
 14 61  1  0
 18 62  1  0
 18 63  1  0
 19 64  1  1
 20 65  1  0
 21 66  1  0
 21 67  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  0
 28 71  1  0
 30 72  1  0
 30 73  1  0
 30 74  1  0
 31 75  1  0
 31 76  1  0
 31 77  1  0
 32 78  1  0
 32 79  1  0
 32 80  1  0
M  CHG  2  25  -1  29   1
M  END

PC(15:0/0:0)
  Mrv1652303192020102D          

 33 32  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
  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
 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
M  CHG  2   5  -1  14   1
M  END
> <DATABASE_ID>
MMDBc0057174

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@](O)(COC(=O)CCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C23H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24(2,3)4/h22,25H,5-21H2,1-4H3/t22-/m1/s1

> <INCHI_KEY>
RJZVWDTYEWCUAR-JOCHJYFZSA-N

> <FORMULA>
C23H48NO7P

> <MOLECULAR_WEIGHT>
481.6035

> <EXACT_MASS>
481.316839407

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
55.854430188671735

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
0.7481738118615883

> <ALOGPS_LOGS>
-6.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.655609236411614

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8553406136270887

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4040033707844772

> <JCHEM_POLAR_SURFACE_AREA>
105.11999999999999

> <JCHEM_REFRACTIVITY>
137.67270000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.74e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0010381
     RDKit          3D
LysoPC(15:0/0:0)
 80 79  0  0  0  0  0  0  0  0999 V2000
   11.4893   -0.9144   -1.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7607   -0.2742   -0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6140    0.5941   -0.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5495   -0.1269   -1.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9169   -1.2536   -0.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2512   -0.8215    0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1462    0.1817    0.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5507    0.5435    1.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9732   -0.5678    2.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9071   -1.4128    1.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5850   -0.8720    1.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5509    0.1292    0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1167    0.5705    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382   -0.5556   -0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1289   -0.0340   -0.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0651   -0.7938   -0.9453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3627    1.3126   -0.4023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6077    1.9172   -0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6770    1.3880    0.2745 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3672    1.5866    1.6277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0193    2.0866    0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3321    1.8922   -1.3332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7795    2.6036   -1.7676 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.5484    3.4043   -3.0379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3308    3.7092   -0.5933 O   0  0  0  0  0  1  0  0  0  0  0  0
   -7.9791    1.4669   -2.1187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3447    0.7318   -0.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4074   -0.2439   -1.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8757   -1.0688   -0.3202 N   0  0  0  0  0  4  0  0  0  0  0  0
  -10.5863   -0.3304    0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8375   -2.0155   -0.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8011   -1.8491    0.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5967   -0.6935   -1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1545   -0.6129   -2.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4362   -2.0319   -1.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4832    0.3689    0.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4466   -1.0564    0.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0183    1.3905   -1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2135    1.0859    0.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7625    0.6128   -1.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9421   -0.5158   -2.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1324   -1.6930   -1.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6239   -2.0525   -0.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7767   -1.7250    0.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9295   -0.4082    1.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4091   -0.1320   -0.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6229    1.1099   -0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352    1.4969    1.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5029    0.8401    2.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8221   -1.2162    2.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750   -0.1165    3.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2421   -2.0946    1.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6926   -2.1930    2.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0282   -0.4597    2.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9786   -1.7658    1.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9571   -0.2965   -0.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0642    1.0674    0.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1227    1.3283   -0.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6672    1.0375    1.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6207   -0.9861   -1.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1072   -1.3490    0.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9089    1.8451   -1.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5019    3.0109   -0.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7814    0.3003    0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2314    2.5589    1.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7673    1.5314    0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9185    3.1424    0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4820    0.2690   -0.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7627    1.4862   -0.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2399    0.3333   -1.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9767   -0.9179   -2.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1740    0.4957    0.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8919    0.0205    1.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3001   -1.0220    1.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1602   -2.7679   -0.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2881   -2.4888   -1.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6647   -1.4293   -1.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5976   -1.6091    1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0204   -2.9559    0.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8955   -1.7262   -0.3935 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  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
  9 51  1  0
 10 52  1  0
 10 53  1  0
 11 54  1  0
 11 55  1  0
 12 56  1  0
 12 57  1  0
 13 58  1  0
 13 59  1  0
 14 60  1  0
 14 61  1  0
 18 62  1  0
 18 63  1  0
 19 64  1  1
 20 65  1  0
 21 66  1  0
 21 67  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  0
 28 71  1  0
 30 72  1  0
 30 73  1  0
 30 74  1  0
 31 75  1  0
 31 76  1  0
 31 77  1  0
 32 78  1  0
 32 79  1  0
 32 80  1  0
M  CHG  2  25  -1  29   1
M  END

HEADER    PROTEIN                                 19-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: PC(15:0/0:0)                                      
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      -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
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                                                            
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                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   64    0
END

COMPND    HMDB0010381
HETATM    1  C1  UNL     1      11.489  -0.914  -1.456  1.00  0.00           C  
HETATM    2  C2  UNL     1      10.761  -0.274  -0.318  1.00  0.00           C  
HETATM    3  C3  UNL     1       9.614   0.594  -0.734  1.00  0.00           C  
HETATM    4  C4  UNL     1       8.550  -0.127  -1.500  1.00  0.00           C  
HETATM    5  C5  UNL     1       7.917  -1.254  -0.742  1.00  0.00           C  
HETATM    6  C6  UNL     1       7.251  -0.822   0.532  1.00  0.00           C  
HETATM    7  C7  UNL     1       6.146   0.182   0.303  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.551   0.544   1.645  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.973  -0.568   2.396  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.907  -1.413   1.872  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.585  -0.872   1.506  1.00  0.00           C  
HETATM   12  C12 UNL     1       2.551   0.129   0.416  1.00  0.00           C  
HETATM   13  C13 UNL     1       1.117   0.571   0.119  1.00  0.00           C  
HETATM   14  C14 UNL     1       0.238  -0.556  -0.303  1.00  0.00           C  
HETATM   15  C15 UNL     1      -1.129  -0.034  -0.571  1.00  0.00           C  
HETATM   16  O1  UNL     1      -2.065  -0.794  -0.945  1.00  0.00           O  
HETATM   17  O2  UNL     1      -1.363   1.313  -0.402  1.00  0.00           O  
HETATM   18  C16 UNL     1      -2.608   1.917  -0.621  1.00  0.00           C  
HETATM   19  C17 UNL     1      -3.677   1.388   0.274  1.00  0.00           C  
HETATM   20  O3  UNL     1      -3.367   1.587   1.628  1.00  0.00           O  
HETATM   21  C18 UNL     1      -5.019   2.087   0.011  1.00  0.00           C  
HETATM   22  O4  UNL     1      -5.332   1.892  -1.333  1.00  0.00           O  
HETATM   23  P1  UNL     1      -6.779   2.604  -1.768  1.00  0.00           P  
HETATM   24  O5  UNL     1      -6.548   3.404  -3.038  1.00  0.00           O  
HETATM   25  O6  UNL     1      -7.331   3.709  -0.593  1.00  0.00           O1-
HETATM   26  O7  UNL     1      -7.979   1.467  -2.119  1.00  0.00           O  
HETATM   27  C19 UNL     1      -8.345   0.732  -0.988  1.00  0.00           C  
HETATM   28  C20 UNL     1      -9.407  -0.244  -1.398  1.00  0.00           C  
HETATM   29  N1  UNL     1      -9.876  -1.069  -0.320  1.00  0.00           N1+
HETATM   30  C21 UNL     1     -10.586  -0.330   0.695  1.00  0.00           C  
HETATM   31  C22 UNL     1     -10.837  -2.015  -0.902  1.00  0.00           C  
HETATM   32  C23 UNL     1      -8.801  -1.849   0.233  1.00  0.00           C  
HETATM   33  H1  UNL     1      12.597  -0.693  -1.423  1.00  0.00           H  
HETATM   34  H2  UNL     1      11.155  -0.613  -2.449  1.00  0.00           H  
HETATM   35  H3  UNL     1      11.436  -2.032  -1.364  1.00  0.00           H  
HETATM   36  H4  UNL     1      11.483   0.369   0.228  1.00  0.00           H  
HETATM   37  H5  UNL     1      10.447  -1.056   0.420  1.00  0.00           H  
HETATM   38  H6  UNL     1      10.018   1.391  -1.392  1.00  0.00           H  
HETATM   39  H7  UNL     1       9.214   1.086   0.164  1.00  0.00           H  
HETATM   40  H8  UNL     1       7.762   0.613  -1.753  1.00  0.00           H  
HETATM   41  H9  UNL     1       8.942  -0.516  -2.446  1.00  0.00           H  
HETATM   42  H10 UNL     1       7.132  -1.693  -1.398  1.00  0.00           H  
HETATM   43  H11 UNL     1       8.624  -2.052  -0.506  1.00  0.00           H  
HETATM   44  H12 UNL     1       6.777  -1.725   0.976  1.00  0.00           H  
HETATM   45  H13 UNL     1       7.930  -0.408   1.278  1.00  0.00           H  
HETATM   46  H14 UNL     1       5.409  -0.132  -0.438  1.00  0.00           H  
HETATM   47  H15 UNL     1       6.623   1.110  -0.082  1.00  0.00           H  
HETATM   48  H16 UNL     1       5.035   1.497   1.582  1.00  0.00           H  
HETATM   49  H17 UNL     1       6.503   0.840   2.251  1.00  0.00           H  
HETATM   50  H18 UNL     1       5.822  -1.216   2.815  1.00  0.00           H  
HETATM   51  H19 UNL     1       4.575  -0.116   3.373  1.00  0.00           H  
HETATM   52  H20 UNL     1       4.242  -2.095   1.031  1.00  0.00           H  
HETATM   53  H21 UNL     1       3.693  -2.193   2.691  1.00  0.00           H  
HETATM   54  H22 UNL     1       2.028  -0.460   2.394  1.00  0.00           H  
HETATM   55  H23 UNL     1       1.979  -1.766   1.132  1.00  0.00           H  
HETATM   56  H24 UNL     1       2.957  -0.297  -0.533  1.00  0.00           H  
HETATM   57  H25 UNL     1       3.064   1.067   0.685  1.00  0.00           H  
HETATM   58  H26 UNL     1       1.123   1.328  -0.670  1.00  0.00           H  
HETATM   59  H27 UNL     1       0.667   1.038   1.023  1.00  0.00           H  
HETATM   60  H28 UNL     1       0.621  -0.986  -1.268  1.00  0.00           H  
HETATM   61  H29 UNL     1       0.107  -1.349   0.463  1.00  0.00           H  
HETATM   62  H30 UNL     1      -2.909   1.845  -1.687  1.00  0.00           H  
HETATM   63  H31 UNL     1      -2.502   3.011  -0.424  1.00  0.00           H  
HETATM   64  H32 UNL     1      -3.781   0.300   0.114  1.00  0.00           H  
HETATM   65  H33 UNL     1      -3.231   2.559   1.735  1.00  0.00           H  
HETATM   66  H34 UNL     1      -5.767   1.531   0.614  1.00  0.00           H  
HETATM   67  H35 UNL     1      -4.919   3.142   0.289  1.00  0.00           H  
HETATM   68  H36 UNL     1      -7.482   0.269  -0.494  1.00  0.00           H  
HETATM   69  H37 UNL     1      -8.763   1.486  -0.266  1.00  0.00           H  
HETATM   70  H38 UNL     1     -10.240   0.333  -1.843  1.00  0.00           H  
HETATM   71  H39 UNL     1      -8.977  -0.918  -2.169  1.00  0.00           H  
HETATM   72  H40 UNL     1     -11.174   0.496   0.285  1.00  0.00           H  
HETATM   73  H41 UNL     1      -9.892   0.021   1.512  1.00  0.00           H  
HETATM   74  H42 UNL     1     -11.300  -1.022   1.209  1.00  0.00           H  
HETATM   75  H43 UNL     1     -11.160  -2.768  -0.171  1.00  0.00           H  
HETATM   76  H44 UNL     1     -10.288  -2.489  -1.763  1.00  0.00           H  
HETATM   77  H45 UNL     1     -11.665  -1.429  -1.343  1.00  0.00           H  
HETATM   78  H46 UNL     1      -8.598  -1.609   1.297  1.00  0.00           H  
HETATM   79  H47 UNL     1      -9.020  -2.956   0.209  1.00  0.00           H  
HETATM   80  H48 UNL     1      -7.896  -1.726  -0.394  1.00  0.00           H  
CONECT    1    2   33   34   35
CONECT    2    3   36   37
CONECT    3    4   38   39
CONECT    4    5   40   41
CONECT    5    6   42   43
CONECT    6    7   44   45
CONECT    7    8   46   47
CONECT    8    9   48   49
CONECT    9   10   50   51
CONECT   10   11   52   53
CONECT   11   12   54   55
CONECT   12   13   56   57
CONECT   13   14   58   59
CONECT   14   15   60   61
CONECT   15   16   16   17
CONECT   17   18
CONECT   18   19   62   63
CONECT   19   20   21   64
CONECT   20   65
CONECT   21   22   66   67
CONECT   22   23
CONECT   23   24   24   25   26
CONECT   26   27
CONECT   27   28   68   69
CONECT   28   29   70   71
CONECT   29   30   31   32
CONECT   30   72   73   74
CONECT   31   75   76   77
CONECT   32   78   79   80
END

HMDB0010381
     RDKit          3D
LysoPC(15:0/0:0)
 80 79  0  0  0  0  0  0  0  0999 V2000
   11.4893   -0.9144   -1.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7607   -0.2742   -0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6140    0.5941   -0.7337 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5495   -0.1269   -1.5000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9169   -1.2536   -0.7417 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2512   -0.8215    0.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1462    0.1817    0.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5507    0.5435    1.6447 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9732   -0.5678    2.3962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9071   -1.4128    1.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5850   -0.8720    1.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5509    0.1292    0.4157 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1167    0.5705    0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382   -0.5556   -0.3029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1289   -0.0340   -0.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0651   -0.7938   -0.9453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3627    1.3126   -0.4023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6077    1.9172   -0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6770    1.3880    0.2745 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3672    1.5866    1.6277 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0193    2.0866    0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3321    1.8922   -1.3332 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7795    2.6036   -1.7676 P   0  0  0  0  0  5  0  0  0  0  0  0
   -6.5484    3.4043   -3.0379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3308    3.7092   -0.5933 O   0  0  0  0  0  1  0  0  0  0  0  0
   -7.9791    1.4669   -2.1187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3447    0.7318   -0.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4074   -0.2439   -1.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8757   -1.0688   -0.3202 N   0  0  0  0  0  4  0  0  0  0  0  0
  -10.5863   -0.3304    0.6951 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8375   -2.0155   -0.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8011   -1.8491    0.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5967   -0.6935   -1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1545   -0.6129   -2.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4362   -2.0319   -1.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4832    0.3689    0.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4466   -1.0564    0.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0183    1.3905   -1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2135    1.0859    0.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7625    0.6128   -1.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9421   -0.5158   -2.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1324   -1.6930   -1.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6239   -2.0525   -0.5058 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7767   -1.7250    0.9760 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9295   -0.4082    1.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4091   -0.1320   -0.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6229    1.1099   -0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352    1.4969    1.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5029    0.8401    2.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8221   -1.2162    2.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5750   -0.1165    3.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2421   -2.0946    1.0315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6926   -2.1930    2.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0282   -0.4597    2.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9786   -1.7658    1.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9571   -0.2965   -0.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0642    1.0674    0.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1227    1.3283   -0.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6672    1.0375    1.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6207   -0.9861   -1.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1072   -1.3490    0.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9089    1.8451   -1.6873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5019    3.0109   -0.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7814    0.3003    0.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2314    2.5589    1.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7673    1.5314    0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9185    3.1424    0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4820    0.2690   -0.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7627    1.4862   -0.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2399    0.3333   -1.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9767   -0.9179   -2.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1740    0.4957    0.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8919    0.0205    1.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3001   -1.0220    1.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1602   -2.7679   -0.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2881   -2.4888   -1.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6647   -1.4293   -1.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5976   -1.6091    1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0204   -2.9559    0.2089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8955   -1.7262   -0.3935 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  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 29 31  1  0
 29 32  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  2 36  1  0
  2 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  4 41  1  0
  5 42  1  0
  5 43  1  0
  6 44  1  0
  6 45  1  0
  7 46  1  0
  7 47  1  0
  8 48  1  0
  8 49  1  0
  9 50  1  0
  9 51  1  0
 10 52  1  0
 10 53  1  0
 11 54  1  0
 11 55  1  0
 12 56  1  0
 12 57  1  0
 13 58  1  0
 13 59  1  0
 14 60  1  0
 14 61  1  0
 18 62  1  0
 18 63  1  0
 19 64  1  1
 20 65  1  0
 21 66  1  0
 21 67  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  0
 28 71  1  0
 30 72  1  0
 30 73  1  0
 30 74  1  0
 31 75  1  0
 31 76  1  0
 31 77  1  0
 32 78  1  0
 32 79  1  0
 32 80  1  0
M  CHG  2  25  -1  29   1
M  END

Synonyms

Value	Source
1-Pentadecanoyl-glycero-3-phosphocholine	ChEBI
LPC(15:0)	ChEBI
LPC(15:0/0:0)	ChEBI
LysoPC(15:0)	ChEBI
Lysophosphatidylcholine (15:0)	ChEBI
Lysophosphatidylcholine (15:0/0:0)	ChEBI
PC(15:0)	ChEBI
PC(15:0/0:0)	ChEBI
LyPC(15:0)	HMDB
LyPC(15:0/0:0)	HMDB
Lysophosphatidylcholine(15:0)	HMDB
Lysophosphatidylcholine(15:0/0:0)	HMDB
1-Pentadecanoylglycerophosphocholine	HMDB
LysoPC(15:0/0:0)	Lipid Annotator, HMDB, ChEBI

Molecular Formula

C₂₃H₄₈NO₇P

Average Mass

481.6035

Monoisotopic Mass

481.316839407

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

[H][C@@](O)(COC(=O)CCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C

InChI Identifier

InChI=1S/C23H48NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24(2,3)4/h22,25H,5-21H2,1-4H3/t22-/m1/s1

InChI Key

RJZVWDTYEWCUAR-JOCHJYFZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-acyl-sn-glycero-3-phosphocholines. These are glycerophosphocholines in which the glycerol is esterified with a fatty acid at O-1 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

1-acyl-sn-glycero-3-phosphocholines

Alternative Parents

Substituents

1-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
Secondary alcohol
Carboxylic acid ester
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic oxide
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Alcohol
Organic oxygen compound
Organopnictogen compound
Carbonyl group
Organic salt
Amine
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Monoacylglycerophosphocholines (LMGP01050016 )

Functional Ontology

Not Available

Physical Properties

State

Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.00047 g/L	ALOGPS
logP	1.46	ALOGPS
logP	0.75	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	-3.4	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	23	ChemAxon
Refractivity	137.67 m³·mol⁻¹	ChemAxon
Polarizability	55.85 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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 (1 TMS) - 70eV, Positive	splash10-00g1-9411000000-aa3625c1cb58a3484de8	2017-10-06	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0f89-2900000000-97a194c75d9291052ef4	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0300900000-bf094cc9a8e415fb8248	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0000900000-da67e993c1f7cbb7c8b9	2021-09-20	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0000190000-46669b014ca324400aad	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00kf-0090070000-c8b7250cb9c6302c146e	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-0090020000-06541d13fc52d61b8913	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0000190000-f0aee43743072cb01e61	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f6t-0010960000-e3278f9823707de4bca0	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fdk-1718910000-6da61de50d64e691970c	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0010900000-cc0e2d15e64516dc5b79	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0090000000-d274b16974626d7580e1	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-0090000000-7f245306cf2307c2284b	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01q9-0000900000-4650da97187f79fea93b	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0900600000-d27bd75faee74207f0ac	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0gx0-0910400000-cda8d3880e728c981e0e	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0000900000-56d32110c312b2d9662b	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0050-0010900000-c4b9953fcfe3ab05ff0b	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0kbk-1697700000-15385d3fd3d683f609c6	2021-09-24	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

All Tissues

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

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0036225	PC(15:0/15:0)	Pentadecanoic acid	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0036562	PC(15:0/15:1(11Z))	(11Z)-Pentadecenoic acid	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0036572	PC(15:0/15:1(9Z))	(9Z)-pentadec-9-enoic acid	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0036603	PC(15:0/16:0)	hexadecanoic acid	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0036407	PC(15:0/16:1(11Z))	11-hexadecenoic acid	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0036579	PC(15:0/16:1(9Z))	(9Z)-hexadecenoic acid	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0036612	PC(15:0/18:1(11Z))	LysoPC(15:0)	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0036586	PC(15:0/18:1(9Z))	(9Z)-octadecenoic acid	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0036599	PC(15:0/18:2(9Z,12Z))	(9Z,12Z)-octadecadienoic acid	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0036273	PC(15:0/20:1(11Z))	11Z-Eicosenoic acid	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0036398	PC(15:0/20:1(13Z))	13-Eicosenoic acid	Lipid droplet phospholipase 1	Hydrolysis	RHEA	34755880
MMDBr0038697	LysoPC(15:0)	Pentadecanoic acid	Lysophospholipase NTE1	Hydrolysis	RHEA	34755880

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
Human All tissues	Detected but not Quantified						Not Specified	Not Specified	Normal	HMDB	34986597

External Links

HMDB ID

HMDB0010381

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB027532

KNApSAcK ID

Not Available

Chemspider ID

24694854

KEGG Compound ID

C04230

BioCyc ID

PHOSPHATIDYLCHOLINE

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24779458

PDB ID

Not Available

ChEBI ID

131924

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Bansal P, Morgat A, Axelsen KB, Muthukrishnan V, Coudert E, Aimo L, Hyka-Nouspikel N, Gasteiger E, Kerhornou A, Neto TB, Pozzato M, Blatter MC, Ignatchenko A, Redaschi N, Bridge A: Rhea, the reaction knowledgebase in 2022. Nucleic Acids Res. 2022 Jan 7;50(D1):D693-D700. doi: 10.1093/nar/gkab1016. [PubMed:34755880 ]

Showing metabocard for LysoPC(15:0) (MMDBc0057174)

MOL for #<Metabolite:0x00007fa4d3159350>

3D MOL for #<Metabolite:0x00007fa4d3159350>

3D SDF for #<Metabolite:0x00007fa4d3159350>

3D-SDF for #<Metabolite:0x00007fa4d3159350>

PDB for #<Metabolite:0x00007fa4d3159350>

3D PDB for #<Metabolite:0x00007fa4d3159350>

SMILES for #<Metabolite:0x00007fa4d3159350>

INCHI for #<Metabolite:0x00007fa4d3159350>

Structure for #<Metabolite:0x00007fa4d3159350>

3D Structure for #<Metabolite:0x00007fa4d3159350>