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

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Record Information
Version1.0
StatusDetected and Quantified
Creation Date2023-01-31 22:00:04 UTC
Update Date2023-01-31 22:00:04 UTC
Metabolite IDMMDBc0060114
Metabolite Identification
Common NameLysoPC(0:0/18:0)
DescriptionLysoPC(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
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fb809ce2d40>

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
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   -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
Download

3D MOL for #<Metabolite:0x00007fb809ce2d40>

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
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   -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
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   -5.7602    1.2096   -3.6198 O   0  0  0  0  0  1  0  0  0  0  0  0
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  -11.4787   -1.0314   -2.0519 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -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
Download

3D SDF for #<Metabolite:0x00007fb809ce2d40>

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

$$$$
Download

3D-SDF for #<Metabolite:0x00007fb809ce2d40>

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
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    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
Download

PDB for #<Metabolite:0x00007fb809ce2d40>

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
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3D PDB for #<Metabolite:0x00007fb809ce2d40>

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
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SMILES for #<Metabolite:0x00007fb809ce2d40>

[H][C@@](CO)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC
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INCHI for #<Metabolite:0x00007fb809ce2d40>

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
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Synonyms
Molecular FormulaC26H54NO7P
Average Mass523.6832
Monoisotopic Mass523.363789599
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 NumberNot 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 KeyIQGPMZRCLCCXAG-RUZDIDTESA-N