Showing metabocard for LysoPC(0:0/16:0) (MMDBc0060122)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2023-02-02 20:26:14 UTC
Update Date2023-02-02 20:26:14 UTC
Metabolite IDMMDBc0060122
Metabolite Identification
Common NameLysoPC(0:0/16:0)
DescriptionLysoPC(0:0/16:0) is a lysophospholipid (LyP). It is a monoglycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. LysoPC(0:0/16:0), in particular, consists of one hexadecanoyl 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:0x00007fdb594723b8>

LysoPC(0:0/16:0)
  Mrv1652311211900192D          

 33 32  0  0  0  0            999 V2000
   23.3644   -6.5407    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.3644   -7.3657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1894   -6.5407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9038   -6.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6183   -6.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3328   -6.1282    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   27.0473   -5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7453   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9203   -5.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6620   -6.5288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3644   -5.7157    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   21.9475   -6.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2330   -6.5288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.5185   -6.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8041   -6.5288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2330   -7.3538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5185   -7.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5185   -8.5377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8044   -7.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0903   -7.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3762   -7.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6621   -7.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9479   -7.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2338   -7.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5197   -7.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8056   -7.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0915   -7.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3773   -7.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6632   -7.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9491   -7.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2350   -7.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5209   -7.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8067   -7.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  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
 10 12  1  0  0  0  0
 13 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 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   6   1  11  -1
M  END
Download

3D MOL for #<Metabolite:0x00007fdb594723b8>

HMDB0240262
     RDKit          3D
LysoPC(0:0/16:0)
 83 82  0  0  0  0  0  0  0  0999 V2000
   10.3660    0.4572   -0.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5500   -0.5166   -1.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9763   -1.6608   -1.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9811   -1.5971    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0802   -0.9754    1.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2774    0.4581    1.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2236    1.3446    0.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8344    1.0286    1.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8810    1.9667    0.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4456    1.7688    1.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9814    0.3551    0.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0684    0.0600   -0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6138   -1.3296   -0.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1821   -1.5794   -0.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2184   -0.6611   -1.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1462   -0.9752   -0.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -1.8793    0.1230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2095   -0.2699   -1.2258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5537   -0.4953   -0.8480 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4106   -0.8503   -2.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3363    0.2296   -2.9231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0914    0.8097   -0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4371    0.6543    0.0972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9491    2.1344    0.6827 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.0988    2.4663    1.8987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7536    3.3703   -0.4615 O   0  0  0  0  0  1  0  0  0  0  0  0
   -7.5545    1.9968    1.1856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1136    0.9030    0.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5494    0.7943    0.9897 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2448   -0.3162    0.3717 N   0  0  0  0  0  4  0  0  0  0  0  0
  -11.6663   -0.0420    0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9607   -1.5707    1.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8991   -0.4438   -1.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2925    0.7498   -1.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7734    1.3703   -0.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7390    0.0104   -0.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7722    0.1002   -2.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2191   -0.8547   -2.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5411   -2.3388   -1.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8358   -2.3370   -0.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7203   -2.7186    0.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9380   -1.3231   -0.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1316   -1.2581    1.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8846   -1.5063    1.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2463    0.9131    1.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0179    0.6037    2.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4539    2.3819    1.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2533    1.3355   -0.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8603    1.2925    2.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6015   -0.0312    1.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0052    1.9035   -0.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1659    3.0037    1.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8322    2.4556    0.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3179    1.9852    2.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5927   -0.3599    1.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9190    0.2935    1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6011    0.8337   -1.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1692    0.0958   -0.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2417   -2.0315   -0.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7248   -1.6266   -1.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8593   -2.6145   -0.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0179   -1.4350    0.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2185   -0.8493   -2.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4872    0.4030   -1.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6911   -1.2849   -0.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1604   -1.8101   -2.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4635   -0.9090   -1.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4346    0.6511   -2.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1019    1.5919   -1.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4887    1.2164    0.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0316    0.9878   -0.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5103    0.0204    0.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5254    0.7090    2.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0562    1.7264    0.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8471    1.0605    0.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2532   -0.5043   -0.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0199   -0.4207    1.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9897   -1.9913    0.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1115   -1.4688    2.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7435   -2.2957    0.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8704    0.5778   -1.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6474   -1.0788   -1.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8739   -0.8598   -1.1036 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  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  6 45  1  0
  6 46  1  0
  7 47  1  0
  7 48  1  0
  8 49  1  0
  8 50  1  0
  9 51  1  0
  9 52  1  0
 10 53  1  0
 10 54  1  0
 11 55  1  0
 11 56  1  0
 12 57  1  0
 12 58  1  0
 13 59  1  0
 13 60  1  0
 14 61  1  0
 14 62  1  0
 15 63  1  0
 15 64  1  0
 19 65  1  1
 20 66  1  0
 20 67  1  0
 21 68  1  0
 22 69  1  0
 22 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  0
 29 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
 33 81  1  0
 33 82  1  0
 33 83  1  0
M  CHG  2  26  -1  30   1
M  END
Download

3D SDF for #<Metabolite:0x00007fdb594723b8>

LysoPC(0:0/16:0)
  Mrv1652311211900192D          

 33 32  0  0  0  0            999 V2000
   23.3644   -6.5407    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   23.3644   -7.3657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1894   -6.5407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.9038   -6.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6183   -6.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3328   -6.1282    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   27.0473   -5.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7453   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9203   -5.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6620   -6.5288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3644   -5.7157    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   21.9475   -6.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2330   -6.5288    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.5185   -6.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8041   -6.5288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2330   -7.3538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5185   -7.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5185   -8.5377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8044   -7.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0903   -7.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3762   -7.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6621   -7.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9479   -7.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2338   -7.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5197   -7.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8056   -7.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0915   -7.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3773   -7.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6632   -7.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9491   -7.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2350   -7.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5209   -7.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8067   -7.3532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  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
 10 12  1  0  0  0  0
 13 16  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 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   6   1  11  -1
M  END
> <DATABASE_ID>
MMDBc0060122

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)32-23(21-26)22-31-33(28,29)30-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1

> <INCHI_KEY>
NEGQHKSYEYVFTD-HSZRJFAPSA-N

> <FORMULA>
C24H50NO7P

> <MOLECULAR_WEIGHT>
495.638

> <EXACT_MASS>
495.332489952

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
57.50951901531522

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-(hexadecanoyloxy)-3-hydroxypropyl phosphono]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
1.82

> <JCHEM_LOGP>
1.1927424768615884

> <ALOGPS_LOGS>
-6.16

> <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>
142.27370000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.77e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2-{[(2R)-2-(hexadecanoyloxy)-3-hydroxypropyl phosphono]oxy}ethyl)trimethylazanium

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for #<Metabolite:0x00007fdb594723b8>

HMDB0240262
     RDKit          3D
LysoPC(0:0/16:0)
 83 82  0  0  0  0  0  0  0  0999 V2000
   10.3660    0.4572   -0.9607 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5500   -0.5166   -1.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9763   -1.6608   -1.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9811   -1.5971    0.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0802   -0.9754    1.3236 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2774    0.4581    1.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2236    1.3446    0.9012 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8344    1.0286    1.4449 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8810    1.9667    0.7400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4456    1.7688    1.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9814    0.3551    0.8900 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0684    0.0600   -0.5910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6138   -1.3296   -0.8873 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1821   -1.5794   -0.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2184   -0.6611   -1.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1462   -0.9752   -0.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -1.8793    0.1230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2095   -0.2699   -1.2258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5537   -0.4953   -0.8480 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.4106   -0.8503   -2.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3363    0.2296   -2.9231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0914    0.8097   -0.3009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4371    0.6543    0.0972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9491    2.1344    0.6827 P   0  0  0  0  0  5  0  0  0  0  0  0
   -5.0988    2.4663    1.8987 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7536    3.3703   -0.4615 O   0  0  0  0  0  1  0  0  0  0  0  0
   -7.5545    1.9968    1.1856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1136    0.9030    0.5286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5494    0.7943    0.9897 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2448   -0.3162    0.3717 N   0  0  0  0  0  4  0  0  0  0  0  0
  -11.6663   -0.0420    0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9607   -1.5707    1.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8991   -0.4438   -1.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2925    0.7498   -1.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7734    1.3703   -0.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7390    0.0104   -0.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7722    0.1002   -2.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2191   -0.8547   -2.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5411   -2.3388   -1.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8358   -2.3370   -0.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7203   -2.7186    0.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9380   -1.3231   -0.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1316   -1.2581    1.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8846   -1.5063    1.9339 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2463    0.9131    1.4965 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0179    0.6037    2.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4539    2.3819    1.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2533    1.3355   -0.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8603    1.2925    2.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6015   -0.0312    1.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0052    1.9035   -0.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1659    3.0037    1.0671 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8322    2.4556    0.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3179    1.9852    2.2462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5927   -0.3599    1.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9190    0.2935    1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6011    0.8337   -1.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1692    0.0958   -0.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2417   -2.0315   -0.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7248   -1.6266   -1.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8593   -2.6145   -0.6921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0179   -1.4350    0.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2185   -0.8493   -2.2955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4872    0.4030   -1.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6911   -1.2849   -0.1095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1604   -1.8101   -2.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4635   -0.9090   -1.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4346    0.6511   -2.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1019    1.5919   -1.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4887    1.2164    0.5218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0316    0.9878   -0.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5103    0.0204    0.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5254    0.7090    2.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0562    1.7264    0.6673 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8471    1.0605    0.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2532   -0.5043   -0.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0199   -0.4207    1.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9897   -1.9913    0.7601 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1115   -1.4688    2.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7435   -2.2957    0.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8704    0.5778   -1.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6474   -1.0788   -1.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8739   -0.8598   -1.1036 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  2  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  0
  2 38  1  0
  3 39  1  0
  3 40  1  0
  4 41  1  0
  4 42  1  0
  5 43  1  0
  5 44  1  0
  6 45  1  0
  6 46  1  0
  7 47  1  0
  7 48  1  0
  8 49  1  0
  8 50  1  0
  9 51  1  0
  9 52  1  0
 10 53  1  0
 10 54  1  0
 11 55  1  0
 11 56  1  0
 12 57  1  0
 12 58  1  0
 13 59  1  0
 13 60  1  0
 14 61  1  0
 14 62  1  0
 15 63  1  0
 15 64  1  0
 19 65  1  1
 20 66  1  0
 20 67  1  0
 21 68  1  0
 22 69  1  0
 22 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  0
 29 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
 33 81  1  0
 33 82  1  0
 33 83  1  0
M  CHG  2  26  -1  30   1
M  END
Download

PDB for #<Metabolite:0x00007fdb594723b8>

HEADER    PROTEIN                                 21-NOV-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: LysoPC(0:0/16:0)                                  
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-NOV-19         0                                  
HETATM    1  P   UNK     0      43.614 -12.209   0.000  0.00  0.00           P+0
HETATM    2  O   UNK     0      43.614 -13.749   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      45.154 -12.209   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      46.487 -11.439   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      47.821 -12.209   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      49.155 -11.439   0.000  0.00  0.00           N+1
HETATM    7  C   UNK     0      50.488 -10.669   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      49.925 -12.773   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      48.385 -10.106   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      42.302 -12.187   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      43.614 -10.669   0.000  0.00  0.00           O-1
HETATM   12  C   UNK     0      40.969 -11.417   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      39.635 -12.187   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      38.301 -11.417   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      36.968 -12.187   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      39.635 -13.727   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      38.301 -14.497   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      38.301 -15.937   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      36.968 -13.726   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      35.635 -14.497   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      34.302 -13.726   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      32.969 -14.497   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      31.636 -13.726   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      30.303 -14.497   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      28.970 -13.726   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      27.637 -14.497   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      26.304 -13.726   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      24.971 -14.497   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      23.638 -13.726   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      22.305 -14.497   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      20.972 -13.726   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      19.639 -14.497   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      18.306 -13.726   0.000  0.00  0.00           C+0
CONECT    1    2    3   10   11                                             
CONECT    2    1                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6                                                            
CONECT   10    1   12                                                       
CONECT   11    1                                                            
CONECT   12   13   10                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16   13   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   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
Download

3D PDB for #<Metabolite:0x00007fdb594723b8>

COMPND    HMDB0240262
HETATM    1  C1  UNL     1      10.366   0.457  -0.961  1.00  0.00           C  
HETATM    2  C2  UNL     1       9.550  -0.517  -1.735  1.00  0.00           C  
HETATM    3  C3  UNL     1       8.976  -1.661  -1.026  1.00  0.00           C  
HETATM    4  C4  UNL     1       7.981  -1.597   0.017  1.00  0.00           C  
HETATM    5  C5  UNL     1       8.080  -0.975   1.324  1.00  0.00           C  
HETATM    6  C6  UNL     1       8.277   0.458   1.539  1.00  0.00           C  
HETATM    7  C7  UNL     1       7.224   1.345   0.901  1.00  0.00           C  
HETATM    8  C8  UNL     1       5.834   1.029   1.445  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.881   1.967   0.740  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.446   1.769   1.180  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.981   0.355   0.890  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.068   0.060  -0.591  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.614  -1.330  -0.887  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.182  -1.579  -0.475  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.218  -0.661  -1.182  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.146  -0.975  -0.721  1.00  0.00           C  
HETATM   17  O1  UNL     1      -1.318  -1.879   0.123  1.00  0.00           O  
HETATM   18  O2  UNL     1      -2.209  -0.270  -1.226  1.00  0.00           O  
HETATM   19  C17 UNL     1      -3.554  -0.495  -0.848  1.00  0.00           C  
HETATM   20  C18 UNL     1      -4.411  -0.850  -2.047  1.00  0.00           C  
HETATM   21  O3  UNL     1      -4.336   0.230  -2.923  1.00  0.00           O  
HETATM   22  C19 UNL     1      -4.091   0.810  -0.301  1.00  0.00           C  
HETATM   23  O4  UNL     1      -5.437   0.654   0.097  1.00  0.00           O  
HETATM   24  P1  UNL     1      -5.949   2.134   0.683  1.00  0.00           P  
HETATM   25  O5  UNL     1      -5.099   2.466   1.899  1.00  0.00           O  
HETATM   26  O6  UNL     1      -5.754   3.370  -0.462  1.00  0.00           O1-
HETATM   27  O7  UNL     1      -7.554   1.997   1.186  1.00  0.00           O  
HETATM   28  C20 UNL     1      -8.114   0.903   0.529  1.00  0.00           C  
HETATM   29  C21 UNL     1      -9.549   0.794   0.990  1.00  0.00           C  
HETATM   30  N1  UNL     1     -10.245  -0.316   0.372  1.00  0.00           N1+
HETATM   31  C22 UNL     1     -11.666  -0.042   0.459  1.00  0.00           C  
HETATM   32  C23 UNL     1      -9.961  -1.571   1.036  1.00  0.00           C  
HETATM   33  C24 UNL     1      -9.899  -0.444  -1.022  1.00  0.00           C  
HETATM   34  H1  UNL     1      11.292   0.750  -1.548  1.00  0.00           H  
HETATM   35  H2  UNL     1       9.773   1.370  -0.733  1.00  0.00           H  
HETATM   36  H3  UNL     1      10.739   0.010  -0.027  1.00  0.00           H  
HETATM   37  H4  UNL     1       8.772   0.100  -2.279  1.00  0.00           H  
HETATM   38  H5  UNL     1      10.219  -0.855  -2.604  1.00  0.00           H  
HETATM   39  H6  UNL     1       8.541  -2.339  -1.869  1.00  0.00           H  
HETATM   40  H7  UNL     1       9.836  -2.337  -0.665  1.00  0.00           H  
HETATM   41  H8  UNL     1       7.720  -2.719   0.249  1.00  0.00           H  
HETATM   42  H9  UNL     1       6.938  -1.323  -0.450  1.00  0.00           H  
HETATM   43  H10 UNL     1       7.132  -1.258   1.912  1.00  0.00           H  
HETATM   44  H11 UNL     1       8.885  -1.506   1.934  1.00  0.00           H  
HETATM   45  H12 UNL     1       9.246   0.913   1.497  1.00  0.00           H  
HETATM   46  H13 UNL     1       8.018   0.604   2.682  1.00  0.00           H  
HETATM   47  H14 UNL     1       7.454   2.382   1.226  1.00  0.00           H  
HETATM   48  H15 UNL     1       7.253   1.336  -0.190  1.00  0.00           H  
HETATM   49  H16 UNL     1       5.860   1.292   2.523  1.00  0.00           H  
HETATM   50  H17 UNL     1       5.601  -0.031   1.286  1.00  0.00           H  
HETATM   51  H18 UNL     1       5.005   1.904  -0.340  1.00  0.00           H  
HETATM   52  H19 UNL     1       5.166   3.004   1.067  1.00  0.00           H  
HETATM   53  H20 UNL     1       2.832   2.456   0.561  1.00  0.00           H  
HETATM   54  H21 UNL     1       3.318   1.985   2.246  1.00  0.00           H  
HETATM   55  H22 UNL     1       3.593  -0.360   1.457  1.00  0.00           H  
HETATM   56  H23 UNL     1       1.919   0.294   1.211  1.00  0.00           H  
HETATM   57  H24 UNL     1       2.601   0.834  -1.204  1.00  0.00           H  
HETATM   58  H25 UNL     1       4.169   0.096  -0.840  1.00  0.00           H  
HETATM   59  H26 UNL     1       3.242  -2.032  -0.286  1.00  0.00           H  
HETATM   60  H27 UNL     1       2.725  -1.627  -1.935  1.00  0.00           H  
HETATM   61  H28 UNL     1       0.859  -2.614  -0.692  1.00  0.00           H  
HETATM   62  H29 UNL     1       1.018  -1.435   0.617  1.00  0.00           H  
HETATM   63  H30 UNL     1       0.218  -0.849  -2.295  1.00  0.00           H  
HETATM   64  H31 UNL     1       0.487   0.403  -1.013  1.00  0.00           H  
HETATM   65  H32 UNL     1      -3.691  -1.285  -0.110  1.00  0.00           H  
HETATM   66  H33 UNL     1      -4.160  -1.810  -2.496  1.00  0.00           H  
HETATM   67  H34 UNL     1      -5.464  -0.909  -1.679  1.00  0.00           H  
HETATM   68  H35 UNL     1      -3.435   0.651  -2.888  1.00  0.00           H  
HETATM   69  H36 UNL     1      -4.102   1.592  -1.097  1.00  0.00           H  
HETATM   70  H37 UNL     1      -3.489   1.216   0.522  1.00  0.00           H  
HETATM   71  H38 UNL     1      -8.032   0.988  -0.579  1.00  0.00           H  
HETATM   72  H39 UNL     1      -7.510   0.020   0.825  1.00  0.00           H  
HETATM   73  H40 UNL     1      -9.525   0.709   2.092  1.00  0.00           H  
HETATM   74  H41 UNL     1     -10.056   1.726   0.667  1.00  0.00           H  
HETATM   75  H42 UNL     1     -11.847   1.060   0.486  1.00  0.00           H  
HETATM   76  H43 UNL     1     -12.253  -0.504  -0.345  1.00  0.00           H  
HETATM   77  H44 UNL     1     -12.020  -0.421   1.462  1.00  0.00           H  
HETATM   78  H45 UNL     1      -8.990  -1.991   0.760  1.00  0.00           H  
HETATM   79  H46 UNL     1     -10.112  -1.469   2.123  1.00  0.00           H  
HETATM   80  H47 UNL     1     -10.743  -2.296   0.686  1.00  0.00           H  
HETATM   81  H48 UNL     1      -9.870   0.578  -1.485  1.00  0.00           H  
HETATM   82  H49 UNL     1     -10.647  -1.079  -1.547  1.00  0.00           H  
HETATM   83  H50 UNL     1      -8.874  -0.860  -1.104  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3   37   38
CONECT    3    4   39   40
CONECT    4    5   41   42
CONECT    5    6   43   44
CONECT    6    7   45   46
CONECT    7    8   47   48
CONECT    8    9   49   50
CONECT    9   10   51   52
CONECT   10   11   53   54
CONECT   11   12   55   56
CONECT   12   13   57   58
CONECT   13   14   59   60
CONECT   14   15   61   62
CONECT   15   16   63   64
CONECT   16   17   17   18
CONECT   18   19
CONECT   19   20   22   65
CONECT   20   21   66   67
CONECT   21   68
CONECT   22   23   69   70
CONECT   23   24
CONECT   24   25   25   26   27
CONECT   27   28
CONECT   28   29   71   72
CONECT   29   30   73   74
CONECT   30   31   32   33
CONECT   31   75   76   77
CONECT   32   78   79   80
CONECT   33   81   82   83
END
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SMILES for #<Metabolite:0x00007fdb594723b8>

CCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[N+](C)(C)C
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INCHI for #<Metabolite:0x00007fdb594723b8>

InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)32-23(21-26)22-31-33(28,29)30-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1
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Synonyms
ValueSource
(2R)-3-Hydroxy-2-(palmitoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphateChEBI
2-Hexadecanoyl-sn-glycero-3-phosphocholineChEBI
2-PalmitoyllysophosphatidylcholineChEBI
PC(0:0/16:0)ChEBI
(2R)-3-Hydroxy-2-(palmitoyloxy)propyl 2-(trimethylazaniumyl)ethyl phosphoric acidGenerator
2-Palmitoyl-sn-glycero-3-phosphocholineHMDB
2-Palmitoyl-lysophosphatidylcholineHMDB
2-Palmitoyl-GPCHMDB
LysoPC(16:0)HMDB
LPC(0:0/16:0)HMDB
LPC(16:0)HMDB
Lysophosphatidylcholine(0:0/16:0)HMDB
Lysophosphatidylcholine(16:0)HMDB
2-HexadecanoylglycerophosphocholineHMDB
2-PalmitoylglycerophosphocholineHMDB
GPC(0:0/16:0)HMDB
GPC(16:0)HMDB
LysoPC(0:0/16:0)SMPDB
Molecular FormulaC24H50NO7P
Average Mass495.638
Monoisotopic Mass495.332489952
IUPAC Name(2-{[(2R)-2-(hexadecanoyloxy)-3-hydroxypropyl phosphono]oxy}ethyl)trimethylazanium
Traditional Name(2-{[(2R)-2-(hexadecanoyloxy)-3-hydroxypropyl phosphono]oxy}ethyl)trimethylazanium
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCC(=O)O[C@H](CO)COP([O-])(=O)OCC[N+](C)(C)C
InChI Identifier
InChI=1S/C24H50NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(27)32-23(21-26)22-31-33(28,29)30-20-19-25(2,3)4/h23,26H,5-22H2,1-4H3/t23-/m1/s1
InChI KeyNEGQHKSYEYVFTD-HSZRJFAPSA-N