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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:02:02 UTC

Update Date

2021-09-26 23:15:24 UTC

HMDB ID

HMDB0258464

Secondary Accession Numbers

None

Metabolite Identification

Common Name

[(2R,5S)-5-(Octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 2-quinolin-1-ium-1-ylethyl phosphate

Description

1-(2-{[(5-{[(octadecyl-C-hydroxycarbonimidoyl)oxy]methyl}oxolan-2-yl)methyl phosphonato]oxy}ethyl)quinolin-1-ium belongs to the class of organic compounds known as quinolines and derivatives. Quinolines and derivatives are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene. Based on a literature review very few articles have been published on 1-(2-{[(5-{[(octadecyl-C-hydroxycarbonimidoyl)oxy]methyl}oxolan-2-yl)methyl phosphonato]oxy}ethyl)quinolin-1-ium. This compound has been identified in human blood as reported by (PMID: 31557052 ). [(2r,5s)-5-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 2-quinolin-1-ium-1-ylethyl phosphate is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically [(2R,5S)-5-(Octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 2-quinolin-1-ium-1-ylethyl phosphate is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652309112122022D          

 46 48  0  0  0  0            999 V2000
   21.6105   -6.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3249   -6.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0394   -6.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7539   -6.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4683   -6.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1828   -6.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8973   -6.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6118   -6.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3262   -6.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0407   -6.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7552   -6.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4696   -6.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1841   -6.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8986   -6.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6131   -6.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3275   -6.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0420   -6.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7565   -6.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4709   -6.4158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.1854   -6.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1854   -7.6533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.8999   -6.4158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.6144   -6.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3288   -6.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4151   -5.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2220   -5.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6345   -6.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0825   -6.7514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.4550   -6.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9399   -5.5571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.7604   -5.6433    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   40.6742   -6.4638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.8466   -4.8228    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   41.5809   -5.7296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.0658   -5.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.8863   -5.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3712   -4.4809    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   43.0357   -3.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.5206   -3.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.3411   -3.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.6766   -3.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.4971   -3.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.8327   -4.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.3477   -5.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.5273   -5.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.1917   -4.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 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
 24 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 41 46  1  0  0  0  0
 37 46  1  0  0  0  0
M  CHG  2  33  -1  37   1
M  END

HMDB0258464
     RDKit          3D
[(2R,5S)-5-(Octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 2-quinolin-1-ium-1...
105107  0  0  0  0  0  0  0  0999 V2000
   13.2307   -1.3869   -2.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0964   -0.6906   -1.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1147    0.7836   -1.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9638    1.6433   -0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7628    1.8910    0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8628    0.8884    0.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9840    0.1601   -0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1421   -0.8971    0.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2580   -1.6506   -0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2613   -0.8341   -1.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3079   -0.0841   -0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4878   -0.9802    0.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5631   -0.1142    1.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7235   -0.9587    2.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7972   -0.1759    3.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7920    0.7084    2.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7060    0.2086    1.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1106   -0.4289    0.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1060   -0.8186   -0.1944 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0556    0.1443   -0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8913    1.3728   -0.4147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1911   -0.2364   -1.2766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2618    0.4441   -1.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2053    1.0395   -0.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7764    2.1210    0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0707    2.0803    1.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0673    0.5702    1.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4173    0.1569    1.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4113    0.5808    0.9098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9502    0.1306    1.4844 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.7571    1.3501    1.8673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7842   -0.8477    2.8773 O   0  0  0  0  0  1  0  0  0  0  0  0
   -9.7314   -0.7976    0.3159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8642   -0.1012   -0.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5725   -0.9326   -1.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8873   -1.2687   -1.4218 N   0  0  0  0  0  4  0  0  0  0  0  0
  -12.0165   -2.4482   -0.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2596   -2.7887   -0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3535   -1.9733   -0.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2204   -0.7645   -1.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3189    0.0481   -1.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1790    1.2403   -2.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9287    1.5728   -2.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8359    0.7455   -2.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9469   -0.4553   -1.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7760    0.0530    0.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4468   -2.4360   -2.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1986   -1.3041   -3.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9381   -0.8589   -3.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2770   -1.1531   -0.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0839   -1.0340   -0.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1202    1.0244   -2.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3979    1.0231   -2.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8407    1.4139    0.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3416    2.7045   -0.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0955    2.6154    1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0911    2.6324   -0.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1660    1.4151    1.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3844    0.1503    1.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3631   -0.0987   -1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1826    0.9771   -0.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8388   -1.6192    1.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5184   -0.4703    1.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8217   -2.2703   -1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6913   -2.3919    0.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6627   -1.5351   -1.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7188   -0.1199   -1.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5643    0.4115   -0.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7558    0.7232    0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8460   -1.6674    0.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1087   -1.5889    1.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2172    0.5522    2.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9566    0.5461    0.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5143   -1.3606    3.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3986   -1.8578    1.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2142   -0.9531    3.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3897    0.3327    4.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2777    1.5753    2.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2520    1.2013    3.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0604   -0.5277    2.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0079    1.0854    1.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7196   -1.3285    0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6874    0.3187   -0.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2706   -1.8242   -0.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9257    1.2287   -2.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8413   -0.2699   -2.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0722    1.4938   -1.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6490    3.1131   -0.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0101    1.8405    0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8840    2.3541    0.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9127    2.6636    1.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2651    0.3341    1.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4317   -0.9342    1.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5638    0.7220    2.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4260    0.8352   -0.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8412    0.1846   -1.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6147   -0.4584   -2.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9773   -1.8779   -2.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1452   -3.0660   -0.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3619   -3.7244    0.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3263   -2.2660   -0.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2928   -0.2112   -0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0356    1.9111   -2.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7805    2.5012   -3.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8503    1.0235   -2.6551 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  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 27 46  1  0
 46 24  1  0
 45 36  1  0
 45 40  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  2 50  1  0
  2 51  1  0
  3 52  1  0
  3 53  1  0
  4 54  1  0
  4 55  1  0
  5 56  1  0
  5 57  1  0
  6 58  1  0
  6 59  1  0
  7 60  1  0
  7 61  1  0
  8 62  1  0
  8 63  1  0
  9 64  1  0
  9 65  1  0
 10 66  1  0
 10 67  1  0
 11 68  1  0
 11 69  1  0
 12 70  1  0
 12 71  1  0
 13 72  1  0
 13 73  1  0
 14 74  1  0
 14 75  1  0
 15 76  1  0
 15 77  1  0
 16 78  1  0
 16 79  1  0
 17 80  1  0
 17 81  1  0
 18 82  1  0
 18 83  1  0
 19 84  1  0
 23 85  1  0
 23 86  1  0
 24 87  1  0
 25 88  1  0
 25 89  1  0
 26 90  1  0
 26 91  1  0
 27 92  1  0
 28 93  1  0
 28 94  1  0
 34 95  1  0
 34 96  1  0
 35 97  1  0
 35 98  1  0
 37 99  1  0
 38100  1  0
 39101  1  0
 41102  1  0
 42103  1  0
 43104  1  0
 44105  1  0
M  CHG  2  32  -1  36   1
M  END


  Mrv1652309112122022D          

 46 48  0  0  0  0            999 V2000
   21.6105   -6.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3249   -6.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0394   -6.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7539   -6.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4683   -6.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1828   -6.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8973   -6.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6118   -6.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.3262   -6.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0407   -6.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.7552   -6.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4696   -6.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1841   -6.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8986   -6.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6131   -6.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3275   -6.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0420   -6.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7565   -6.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4709   -6.4158    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.1854   -6.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.1854   -7.6533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.8999   -6.4158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.6144   -6.8283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3288   -6.4158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.4151   -5.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.2220   -5.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.6345   -6.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0825   -6.7514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.4550   -6.2245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9399   -5.5571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.7604   -5.6433    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   40.6742   -6.4638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.8466   -4.8228    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   41.5809   -5.7296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   42.0658   -5.0621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.8863   -5.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.3712   -4.4809    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   43.0357   -3.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   43.5206   -3.0598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.3411   -3.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.6766   -3.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.4971   -3.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.8327   -4.7396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.3477   -5.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.5273   -5.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.1917   -4.5672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  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
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  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
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 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
 24 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 31 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 41 46  1  0  0  0  0
 37 46  1  0  0  0  0
M  CHG  2  33  -1  37   1
M  END
> <DATABASE_ID>
HMDB0258464

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCCNC(=O)OCC1CCC(COP([O-])(=O)OCC[N+]2=CC=CC3=CC=CC=C23)O1

> <INCHI_IDENTIFIER>
InChI=1S/C36H59N2O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26-37-36(39)42-30-33-24-25-34(45-33)31-44-46(40,41)43-29-28-38-27-20-22-32-21-17-18-23-35(32)38/h17-18,20-23,27,33-34H,2-16,19,24-26,28-31H2,1H3,(H-,37,39,40,41)

> <INCHI_KEY>
OLDMQSKCCHULOB-UHFFFAOYSA-N

> <FORMULA>
C36H59N2O7P

> <MOLECULAR_WEIGHT>
662.849

> <EXACT_MASS>
662.405989246

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
77.73824194167311

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2-{[(5-{[(octadecylcarbamoyl)oxy]methyl}oxolan-2-yl)methyl phosphono]oxy}ethyl)quinolin-1-ium

> <ALOGPS_LOGP>
4.95

> <JCHEM_LOGP>
5.062745942194924

> <ALOGPS_LOGS>
-7.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.732348304784555

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.861574856137989

> <JCHEM_PKA_STRONGEST_BASIC>
-4.198904154429182

> <JCHEM_POLAR_SURFACE_AREA>
110.03000000000002

> <JCHEM_REFRACTIVITY>
182.13969999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.46e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2-{[(5-{[(octadecylcarbamoyl)oxy]methyl}oxolan-2-yl)methyl phosphono]oxy}ethyl)quinolin-1-ium

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258464
     RDKit          3D
[(2R,5S)-5-(Octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 2-quinolin-1-ium-1...
105107  0  0  0  0  0  0  0  0999 V2000
   13.2307   -1.3869   -2.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0964   -0.6906   -1.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1147    0.7836   -1.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9638    1.6433   -0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7628    1.8910    0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8628    0.8884    0.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9840    0.1601   -0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1421   -0.8971    0.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2580   -1.6506   -0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2613   -0.8341   -1.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3079   -0.0841   -0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4878   -0.9802    0.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5631   -0.1142    1.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7235   -0.9587    2.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7972   -0.1759    3.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7920    0.7084    2.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7060    0.2086    1.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1106   -0.4289    0.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1060   -0.8186   -0.1944 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0556    0.1443   -0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8913    1.3728   -0.4147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1911   -0.2364   -1.2766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2618    0.4441   -1.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2053    1.0395   -0.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7764    2.1210    0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0707    2.0803    1.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0673    0.5702    1.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4173    0.1569    1.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4113    0.5808    0.9098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9502    0.1306    1.4844 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.7571    1.3501    1.8673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7842   -0.8477    2.8773 O   0  0  0  0  0  1  0  0  0  0  0  0
   -9.7314   -0.7976    0.3159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8642   -0.1012   -0.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5725   -0.9326   -1.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8873   -1.2687   -1.4218 N   0  0  0  0  0  4  0  0  0  0  0  0
  -12.0165   -2.4482   -0.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2596   -2.7887   -0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3535   -1.9733   -0.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2204   -0.7645   -1.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3189    0.0481   -1.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1790    1.2403   -2.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9287    1.5728   -2.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8359    0.7455   -2.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9469   -0.4553   -1.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7760    0.0530    0.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4468   -2.4360   -2.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1986   -1.3041   -3.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9381   -0.8589   -3.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2770   -1.1531   -0.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0839   -1.0340   -0.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1202    1.0244   -2.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3979    1.0231   -2.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8407    1.4139    0.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3416    2.7045   -0.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0955    2.6154    1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0911    2.6324   -0.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1660    1.4151    1.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3844    0.1503    1.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3631   -0.0987   -1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1826    0.9771   -0.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8388   -1.6192    1.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5184   -0.4703    1.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8217   -2.2703   -1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6913   -2.3919    0.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6627   -1.5351   -1.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7188   -0.1199   -1.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5643    0.4115   -0.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7558    0.7232    0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8460   -1.6674    0.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1087   -1.5889    1.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2172    0.5522    2.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9566    0.5461    0.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5143   -1.3606    3.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3986   -1.8578    1.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2142   -0.9531    3.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3897    0.3327    4.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2777    1.5753    2.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2520    1.2013    3.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0604   -0.5277    2.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0079    1.0854    1.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7196   -1.3285    0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6874    0.3187   -0.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2706   -1.8242   -0.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9257    1.2287   -2.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8413   -0.2699   -2.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0722    1.4938   -1.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6490    3.1131   -0.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0101    1.8405    0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8840    2.3541    0.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9127    2.6636    1.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2651    0.3341    1.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4317   -0.9342    1.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5638    0.7220    2.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4260    0.8352   -0.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8412    0.1846   -1.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6147   -0.4584   -2.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9773   -1.8779   -2.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1452   -3.0660   -0.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3619   -3.7244    0.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3263   -2.2660   -0.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2928   -0.2112   -0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0356    1.9111   -2.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7805    2.5012   -3.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8503    1.0235   -2.6551 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  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 27 46  1  0
 46 24  1  0
 45 36  1  0
 45 40  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  2 50  1  0
  2 51  1  0
  3 52  1  0
  3 53  1  0
  4 54  1  0
  4 55  1  0
  5 56  1  0
  5 57  1  0
  6 58  1  0
  6 59  1  0
  7 60  1  0
  7 61  1  0
  8 62  1  0
  8 63  1  0
  9 64  1  0
  9 65  1  0
 10 66  1  0
 10 67  1  0
 11 68  1  0
 11 69  1  0
 12 70  1  0
 12 71  1  0
 13 72  1  0
 13 73  1  0
 14 74  1  0
 14 75  1  0
 15 76  1  0
 15 77  1  0
 16 78  1  0
 16 79  1  0
 17 80  1  0
 17 81  1  0
 18 82  1  0
 18 83  1  0
 19 84  1  0
 23 85  1  0
 23 86  1  0
 24 87  1  0
 25 88  1  0
 25 89  1  0
 26 90  1  0
 26 91  1  0
 27 92  1  0
 28 93  1  0
 28 94  1  0
 34 95  1  0
 34 96  1  0
 35 97  1  0
 35 98  1  0
 37 99  1  0
 38100  1  0
 39101  1  0
 41102  1  0
 42103  1  0
 43104  1  0
 44105  1  0
M  CHG  2  32  -1  36   1
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      40.340 -11.976   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      41.673 -12.746   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      43.007 -11.976   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      44.341 -12.746   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      45.674 -11.976   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      47.008 -12.746   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      48.342 -11.976   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      49.675 -12.746   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      51.009 -11.976   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      52.343 -12.746   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      53.676 -11.976   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      55.010 -12.746   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      56.344 -11.976   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      57.677 -12.746   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      59.011 -11.976   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      60.345 -12.746   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      61.678 -11.976   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      63.012 -12.746   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      64.346 -11.976   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      65.679 -12.746   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      65.679 -14.286   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      67.013 -11.976   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      68.347 -12.746   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      69.680 -11.976   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      69.841 -10.445   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      71.348 -10.124   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      72.118 -11.458   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      71.087 -12.603   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      73.649 -11.619   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      74.555 -10.373   0.000  0.00  0.00           O+0
HETATM   31  P   UNK     0      76.086 -10.534   0.000  0.00  0.00           P+0
HETATM   32  O   UNK     0      75.925 -12.066   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      76.247  -9.003   0.000  0.00  0.00           O-1
HETATM   34  O   UNK     0      77.618 -10.695   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      78.523  -9.449   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      80.054  -9.610   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      80.960  -8.364   0.000  0.00  0.00           N+1
HETATM   38  C   UNK     0      80.333  -6.958   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      81.238  -5.712   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      82.770  -5.873   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      83.396  -7.279   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      84.928  -7.440   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      85.554  -8.847   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      84.649 -10.093   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      83.118  -9.932   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      82.491  -8.525   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   28                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27   24                                                       
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33   34                                             
CONECT   32   31                                                            
CONECT   33   31                                                            
CONECT   34   31   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   46                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   41   37                                                  
MASTER        0    0    0    0    0    0    0    0   46    0   96    0
END

COMPND    HMDB0258464
HETATM    1  C1  UNL     1      13.231  -1.387  -2.825  1.00  0.00           C  
HETATM    2  C2  UNL     1      13.096  -0.691  -1.455  1.00  0.00           C  
HETATM    3  C3  UNL     1      13.115   0.784  -1.619  1.00  0.00           C  
HETATM    4  C4  UNL     1      12.964   1.643  -0.452  1.00  0.00           C  
HETATM    5  C5  UNL     1      11.763   1.891   0.311  1.00  0.00           C  
HETATM    6  C6  UNL     1      10.863   0.888   0.872  1.00  0.00           C  
HETATM    7  C7  UNL     1       9.984   0.160  -0.108  1.00  0.00           C  
HETATM    8  C8  UNL     1       9.142  -0.897   0.576  1.00  0.00           C  
HETATM    9  C9  UNL     1       8.258  -1.651  -0.352  1.00  0.00           C  
HETATM   10  C10 UNL     1       7.261  -0.834  -1.105  1.00  0.00           C  
HETATM   11  C11 UNL     1       6.308  -0.084  -0.238  1.00  0.00           C  
HETATM   12  C12 UNL     1       5.488  -0.980   0.666  1.00  0.00           C  
HETATM   13  C13 UNL     1       4.563  -0.114   1.493  1.00  0.00           C  
HETATM   14  C14 UNL     1       3.723  -0.959   2.428  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.797  -0.176   3.263  1.00  0.00           C  
HETATM   16  C16 UNL     1       1.792   0.708   2.675  1.00  0.00           C  
HETATM   17  C17 UNL     1       0.706   0.209   1.807  1.00  0.00           C  
HETATM   18  C18 UNL     1       1.111  -0.429   0.522  1.00  0.00           C  
HETATM   19  N1  UNL     1      -0.106  -0.819  -0.194  1.00  0.00           N  
HETATM   20  C19 UNL     1      -1.056   0.144  -0.621  1.00  0.00           C  
HETATM   21  O1  UNL     1      -0.891   1.373  -0.415  1.00  0.00           O  
HETATM   22  O2  UNL     1      -2.191  -0.236  -1.277  1.00  0.00           O  
HETATM   23  C20 UNL     1      -3.262   0.444  -1.768  1.00  0.00           C  
HETATM   24  C21 UNL     1      -4.205   1.040  -0.805  1.00  0.00           C  
HETATM   25  C22 UNL     1      -3.776   2.121   0.114  1.00  0.00           C  
HETATM   26  C23 UNL     1      -5.071   2.080   1.030  1.00  0.00           C  
HETATM   27  C24 UNL     1      -5.067   0.570   1.243  1.00  0.00           C  
HETATM   28  C25 UNL     1      -6.417   0.157   1.764  1.00  0.00           C  
HETATM   29  O3  UNL     1      -7.411   0.581   0.910  1.00  0.00           O  
HETATM   30  P1  UNL     1      -8.950   0.131   1.484  1.00  0.00           P  
HETATM   31  O4  UNL     1      -9.757   1.350   1.867  1.00  0.00           O  
HETATM   32  O5  UNL     1      -8.784  -0.848   2.877  1.00  0.00           O1-
HETATM   33  O6  UNL     1      -9.731  -0.798   0.316  1.00  0.00           O  
HETATM   34  C26 UNL     1      -9.864  -0.101  -0.871  1.00  0.00           C  
HETATM   35  C27 UNL     1     -10.572  -0.933  -1.929  1.00  0.00           C  
HETATM   36  N2  UNL     1     -11.887  -1.269  -1.422  1.00  0.00           N1+
HETATM   37  C28 UNL     1     -12.016  -2.448  -0.753  1.00  0.00           C  
HETATM   38  C29 UNL     1     -13.260  -2.789  -0.282  1.00  0.00           C  
HETATM   39  C30 UNL     1     -14.354  -1.973  -0.470  1.00  0.00           C  
HETATM   40  C31 UNL     1     -14.220  -0.764  -1.155  1.00  0.00           C  
HETATM   41  C32 UNL     1     -15.319   0.048  -1.336  1.00  0.00           C  
HETATM   42  C33 UNL     1     -15.179   1.240  -2.008  1.00  0.00           C  
HETATM   43  C34 UNL     1     -13.929   1.573  -2.475  1.00  0.00           C  
HETATM   44  C35 UNL     1     -12.836   0.745  -2.285  1.00  0.00           C  
HETATM   45  C36 UNL     1     -12.947  -0.455  -1.617  1.00  0.00           C  
HETATM   46  O7  UNL     1      -4.776   0.053   0.003  1.00  0.00           O  
HETATM   47  H1  UNL     1      13.447  -2.436  -2.634  1.00  0.00           H  
HETATM   48  H2  UNL     1      12.199  -1.304  -3.264  1.00  0.00           H  
HETATM   49  H3  UNL     1      13.938  -0.859  -3.465  1.00  0.00           H  
HETATM   50  H4  UNL     1      12.277  -1.153  -0.937  1.00  0.00           H  
HETATM   51  H5  UNL     1      14.084  -1.034  -0.943  1.00  0.00           H  
HETATM   52  H6  UNL     1      14.120   1.024  -2.111  1.00  0.00           H  
HETATM   53  H7  UNL     1      12.398   1.023  -2.454  1.00  0.00           H  
HETATM   54  H8  UNL     1      13.841   1.414   0.292  1.00  0.00           H  
HETATM   55  H9  UNL     1      13.342   2.704  -0.774  1.00  0.00           H  
HETATM   56  H10 UNL     1      12.095   2.615   1.168  1.00  0.00           H  
HETATM   57  H11 UNL     1      11.091   2.632  -0.263  1.00  0.00           H  
HETATM   58  H12 UNL     1      10.166   1.415   1.607  1.00  0.00           H  
HETATM   59  H13 UNL     1      11.384   0.150   1.560  1.00  0.00           H  
HETATM   60  H14 UNL     1      10.363  -0.099  -1.065  1.00  0.00           H  
HETATM   61  H15 UNL     1       9.183   0.977  -0.371  1.00  0.00           H  
HETATM   62  H16 UNL     1       9.839  -1.619   1.047  1.00  0.00           H  
HETATM   63  H17 UNL     1       8.518  -0.470   1.385  1.00  0.00           H  
HETATM   64  H18 UNL     1       8.822  -2.270  -1.092  1.00  0.00           H  
HETATM   65  H19 UNL     1       7.691  -2.392   0.270  1.00  0.00           H  
HETATM   66  H20 UNL     1       6.663  -1.535  -1.729  1.00  0.00           H  
HETATM   67  H21 UNL     1       7.719  -0.120  -1.815  1.00  0.00           H  
HETATM   68  H22 UNL     1       5.564   0.411  -0.931  1.00  0.00           H  
HETATM   69  H23 UNL     1       6.756   0.723   0.347  1.00  0.00           H  
HETATM   70  H24 UNL     1       4.846  -1.667   0.050  1.00  0.00           H  
HETATM   71  H25 UNL     1       6.109  -1.589   1.329  1.00  0.00           H  
HETATM   72  H26 UNL     1       5.217   0.552   2.110  1.00  0.00           H  
HETATM   73  H27 UNL     1       3.957   0.546   0.847  1.00  0.00           H  
HETATM   74  H28 UNL     1       4.514  -1.361   3.190  1.00  0.00           H  
HETATM   75  H29 UNL     1       3.399  -1.858   1.944  1.00  0.00           H  
HETATM   76  H30 UNL     1       2.214  -0.953   3.879  1.00  0.00           H  
HETATM   77  H31 UNL     1       3.390   0.333   4.083  1.00  0.00           H  
HETATM   78  H32 UNL     1       2.278   1.575   2.102  1.00  0.00           H  
HETATM   79  H33 UNL     1       1.252   1.201   3.566  1.00  0.00           H  
HETATM   80  H34 UNL     1       0.060  -0.528   2.407  1.00  0.00           H  
HETATM   81  H35 UNL     1       0.008   1.085   1.620  1.00  0.00           H  
HETATM   82  H36 UNL     1       1.720  -1.328   0.715  1.00  0.00           H  
HETATM   83  H37 UNL     1       1.687   0.319  -0.081  1.00  0.00           H  
HETATM   84  H38 UNL     1      -0.271  -1.824  -0.391  1.00  0.00           H  
HETATM   85  H39 UNL     1      -2.926   1.229  -2.544  1.00  0.00           H  
HETATM   86  H40 UNL     1      -3.841  -0.270  -2.458  1.00  0.00           H  
HETATM   87  H41 UNL     1      -5.072   1.494  -1.434  1.00  0.00           H  
HETATM   88  H42 UNL     1      -3.649   3.113  -0.299  1.00  0.00           H  
HETATM   89  H43 UNL     1      -3.010   1.840   0.864  1.00  0.00           H  
HETATM   90  H44 UNL     1      -5.884   2.354   0.365  1.00  0.00           H  
HETATM   91  H45 UNL     1      -4.913   2.664   1.926  1.00  0.00           H  
HETATM   92  H46 UNL     1      -4.265   0.334   1.990  1.00  0.00           H  
HETATM   93  H47 UNL     1      -6.432  -0.934   1.948  1.00  0.00           H  
HETATM   94  H48 UNL     1      -6.564   0.722   2.727  1.00  0.00           H  
HETATM   95  H49 UNL     1     -10.426   0.835  -0.651  1.00  0.00           H  
HETATM   96  H50 UNL     1      -8.841   0.185  -1.198  1.00  0.00           H  
HETATM   97  H51 UNL     1     -10.615  -0.458  -2.916  1.00  0.00           H  
HETATM   98  H52 UNL     1      -9.977  -1.878  -2.036  1.00  0.00           H  
HETATM   99  H53 UNL     1     -11.145  -3.066  -0.621  1.00  0.00           H  
HETATM  100  H54 UNL     1     -13.362  -3.724   0.249  1.00  0.00           H  
HETATM  101  H55 UNL     1     -15.326  -2.266  -0.087  1.00  0.00           H  
HETATM  102  H56 UNL     1     -16.293  -0.211  -0.971  1.00  0.00           H  
HETATM  103  H57 UNL     1     -16.036   1.911  -2.169  1.00  0.00           H  
HETATM  104  H58 UNL     1     -13.780   2.501  -3.007  1.00  0.00           H  
HETATM  105  H59 UNL     1     -11.850   1.024  -2.655  1.00  0.00           H  
CONECT    1    2   47   48   49
CONECT    2    3   50   51
CONECT    3    4   52   53
CONECT    4    5   54   55
CONECT    5    6   56   57
CONECT    6    7   58   59
CONECT    7    8   60   61
CONECT    8    9   62   63
CONECT    9   10   64   65
CONECT   10   11   66   67
CONECT   11   12   68   69
CONECT   12   13   70   71
CONECT   13   14   72   73
CONECT   14   15   74   75
CONECT   15   16   76   77
CONECT   16   17   78   79
CONECT   17   18   80   81
CONECT   18   19   82   83
CONECT   19   20   84
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24   85   86
CONECT   24   25   46   87
CONECT   25   26   88   89
CONECT   26   27   90   91
CONECT   27   28   46   92
CONECT   28   29   93   94
CONECT   29   30
CONECT   30   31   31   32   33
CONECT   33   34
CONECT   34   35   95   96
CONECT   35   36   97   98
CONECT   36   37   37   45
CONECT   37   38   99
CONECT   38   39   39  100
CONECT   39   40  101
CONECT   40   41   41   45
CONECT   41   42  102
CONECT   42   43   43  103
CONECT   43   44  104
CONECT   44   45   45  105
END

HMDB0258464
     RDKit          3D
[(2R,5S)-5-(Octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 2-quinolin-1-ium-1...
105107  0  0  0  0  0  0  0  0999 V2000
   13.2307   -1.3869   -2.8249 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0964   -0.6906   -1.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1147    0.7836   -1.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9638    1.6433   -0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7628    1.8910    0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8628    0.8884    0.8724 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9840    0.1601   -0.1079 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1421   -0.8971    0.5762 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2580   -1.6506   -0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2613   -0.8341   -1.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3079   -0.0841   -0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4878   -0.9802    0.6660 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5631   -0.1142    1.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7235   -0.9587    2.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7972   -0.1759    3.2628 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7920    0.7084    2.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7060    0.2086    1.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1106   -0.4289    0.5218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1060   -0.8186   -0.1944 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0556    0.1443   -0.6213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8913    1.3728   -0.4147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1911   -0.2364   -1.2766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2618    0.4441   -1.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2053    1.0395   -0.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7764    2.1210    0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0707    2.0803    1.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0673    0.5702    1.2430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4173    0.1569    1.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4113    0.5808    0.9098 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9502    0.1306    1.4844 P   0  0  0  0  0  5  0  0  0  0  0  0
   -9.7571    1.3501    1.8673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7842   -0.8477    2.8773 O   0  0  0  0  0  1  0  0  0  0  0  0
   -9.7314   -0.7976    0.3159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8642   -0.1012   -0.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5725   -0.9326   -1.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8873   -1.2687   -1.4218 N   0  0  0  0  0  4  0  0  0  0  0  0
  -12.0165   -2.4482   -0.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2596   -2.7887   -0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3535   -1.9733   -0.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2204   -0.7645   -1.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3189    0.0481   -1.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1790    1.2403   -2.0076 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9287    1.5728   -2.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8359    0.7455   -2.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9469   -0.4553   -1.6166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7760    0.0530    0.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4468   -2.4360   -2.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1986   -1.3041   -3.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9381   -0.8589   -3.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2770   -1.1531   -0.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0839   -1.0340   -0.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1202    1.0244   -2.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3979    1.0231   -2.4543 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8407    1.4139    0.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3416    2.7045   -0.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0955    2.6154    1.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0911    2.6324   -0.2634 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1660    1.4151    1.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3844    0.1503    1.5600 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3631   -0.0987   -1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1826    0.9771   -0.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8388   -1.6192    1.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5184   -0.4703    1.3848 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8217   -2.2703   -1.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6913   -2.3919    0.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6627   -1.5351   -1.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7188   -0.1199   -1.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5643    0.4115   -0.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7558    0.7232    0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8460   -1.6674    0.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1087   -1.5889    1.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2172    0.5522    2.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9566    0.5461    0.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5143   -1.3606    3.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3986   -1.8578    1.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2142   -0.9531    3.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3897    0.3327    4.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2777    1.5753    2.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2520    1.2013    3.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0604   -0.5277    2.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0079    1.0854    1.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7196   -1.3285    0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6874    0.3187   -0.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2706   -1.8242   -0.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9257    1.2287   -2.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8413   -0.2699   -2.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0722    1.4938   -1.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6490    3.1131   -0.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0101    1.8405    0.8638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8840    2.3541    0.3654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9127    2.6636    1.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2651    0.3341    1.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4317   -0.9342    1.9479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5638    0.7220    2.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4260    0.8352   -0.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8412    0.1846   -1.1975 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6147   -0.4584   -2.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9773   -1.8779   -2.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1452   -3.0660   -0.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3619   -3.7244    0.2485 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3263   -2.2660   -0.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.2928   -0.2112   -0.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.0356    1.9111   -2.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7805    2.5012   -3.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8503    1.0235   -2.6551 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  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 36 37  2  0
 37 38  1  0
 38 39  2  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 27 46  1  0
 46 24  1  0
 45 36  1  0
 45 40  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  2 50  1  0
  2 51  1  0
  3 52  1  0
  3 53  1  0
  4 54  1  0
  4 55  1  0
  5 56  1  0
  5 57  1  0
  6 58  1  0
  6 59  1  0
  7 60  1  0
  7 61  1  0
  8 62  1  0
  8 63  1  0
  9 64  1  0
  9 65  1  0
 10 66  1  0
 10 67  1  0
 11 68  1  0
 11 69  1  0
 12 70  1  0
 12 71  1  0
 13 72  1  0
 13 73  1  0
 14 74  1  0
 14 75  1  0
 15 76  1  0
 15 77  1  0
 16 78  1  0
 16 79  1  0
 17 80  1  0
 17 81  1  0
 18 82  1  0
 18 83  1  0
 19 84  1  0
 23 85  1  0
 23 86  1  0
 24 87  1  0
 25 88  1  0
 25 89  1  0
 26 90  1  0
 26 91  1  0
 27 92  1  0
 28 93  1  0
 28 94  1  0
 34 95  1  0
 34 96  1  0
 35 97  1  0
 35 98  1  0
 37 99  1  0
 38100  1  0
 39101  1  0
 41102  1  0
 42103  1  0
 43104  1  0
 44105  1  0
M  CHG  2  32  -1  36   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
[(2R,5S)-5-(Octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 2-quinolin-1-ium-1-ylethyl phosphoric acid	Generator

Chemical Formula

C₃₆H₅₉N₂O₇P

Average Molecular Weight

662.849

Monoisotopic Molecular Weight

662.405989246

IUPAC Name

1-(2-{[(5-{[(octadecylcarbamoyl)oxy]methyl}oxolan-2-yl)methyl phosphono]oxy}ethyl)quinolin-1-ium

Traditional Name

1-(2-{[(5-{[(octadecylcarbamoyl)oxy]methyl}oxolan-2-yl)methyl phosphono]oxy}ethyl)quinolin-1-ium

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCCNC(=O)OCC1CCC(COP([O-])(=O)OCC[N+]2=CC=CC3=CC=CC=C23)O1

InChI Identifier

InChI=1S/C36H59N2O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26-37-36(39)42-30-33-24-25-34(45-33)31-44-46(40,41)43-29-28-38-27-20-22-32-21-17-18-23-35(32)38/h17-18,20-23,27,33-34H,2-16,19,24-26,28-31H2,1H3,(H-,37,39,40,41)

InChI Key

OLDMQSKCCHULOB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as quinolines and derivatives. Quinolines and derivatives are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Quinolines and derivatives

Sub Class

Not Available

Direct Parent

Quinolines and derivatives

Alternative Parents

Substituents

Quinoline
Dialkyl phosphate
Organic phosphoric acid derivative
Phosphoric acid ester
Pyridine
Pyridinium
Benzenoid
Alkyl phosphate
Oxolane
Heteroaromatic compound
Carbamic acid ester
Dialkyl ether
Ether
Oxacycle
Azacycle
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Carbonyl group
Organic salt
Organic zwitterion
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.95	ALOGPS
logP	5.06	ChemAxon
logS	-7.3	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	110.03 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	182.14 m³·mol⁻¹	ChemAxon
Polarizability	77.74 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	277.194	30932474
DeepCCS	[M+Na]+	253.509	30932474
AllCCS	[M+H]+	260.1	32859911
AllCCS	[M+H-H2O]+	259.6	32859911
AllCCS	[M+NH4]+	260.5	32859911
AllCCS	[M+Na]+	260.6	32859911
AllCCS	[M-H]-	244.6	32859911
AllCCS	[M+Na-2H]-	249.2	32859911
AllCCS	[M+HCOO]-	254.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
[(2R,5S)-5-(Octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 2-quinolin-1-ium-1-ylethyl phosphate	CCCCCCCCCCCCCCCCCCNC(=O)OCC1CCC(COP([O-])(=O)OCC[N+]2=CC=CC3=CC=CC=C23)O1	5202.6	Standard polar	33892256
[(2R,5S)-5-(Octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 2-quinolin-1-ium-1-ylethyl phosphate	CCCCCCCCCCCCCCCCCCNC(=O)OCC1CCC(COP([O-])(=O)OCC[N+]2=CC=CC3=CC=CC=C23)O1	4515.1	Standard non polar	33892256
[(2R,5S)-5-(Octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 2-quinolin-1-ium-1-ylethyl phosphate	CCCCCCCCCCCCCCCCCCNC(=O)OCC1CCC(COP([O-])(=O)OCC[N+]2=CC=CC3=CC=CC=C23)O1	5004.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
[(2R,5S)-5-(Octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 2-quinolin-1-ium-1-ylethyl phosphate,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCN(C(=O)OCC1CCC(COP(=O)([O-])OCC[N+]2=CC=CC3=CC=CC=C32)O1)[Si](C)(C)C	5039.2	Semi standard non polar	33892256
[(2R,5S)-5-(Octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 2-quinolin-1-ium-1-ylethyl phosphate,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCN(C(=O)OCC1CCC(COP(=O)([O-])OCC[N+]2=CC=CC3=CC=CC=C32)O1)[Si](C)(C)C	4707.7	Standard non polar	33892256
[(2R,5S)-5-(Octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 2-quinolin-1-ium-1-ylethyl phosphate,1TMS,isomer #1	CCCCCCCCCCCCCCCCCCN(C(=O)OCC1CCC(COP(=O)([O-])OCC[N+]2=CC=CC3=CC=CC=C32)O1)[Si](C)(C)C	6384.7	Standard polar	33892256
[(2R,5S)-5-(Octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 2-quinolin-1-ium-1-ylethyl phosphate,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCN(C(=O)OCC1CCC(COP(=O)([O-])OCC[N+]2=CC=CC3=CC=CC=C32)O1)[Si](C)(C)C(C)(C)C	5287.2	Semi standard non polar	33892256
[(2R,5S)-5-(Octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 2-quinolin-1-ium-1-ylethyl phosphate,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCN(C(=O)OCC1CCC(COP(=O)([O-])OCC[N+]2=CC=CC3=CC=CC=C32)O1)[Si](C)(C)C(C)(C)C	4866.7	Standard non polar	33892256
[(2R,5S)-5-(Octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 2-quinolin-1-ium-1-ylethyl phosphate,1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCN(C(=O)OCC1CCC(COP(=O)([O-])OCC[N+]2=CC=CC3=CC=CC=C32)O1)[Si](C)(C)C(C)(C)C	6301.6	Standard polar	33892256

Spectra

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8028426

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9852715

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for [(2R,5S)-5-(Octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 2-quinolin-1-ium-1-ylethyl phosphate (HMDB0258464)

MOL for HMDB0258464 ([(2R,5S)-5-(Octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 2-quinolin-1-ium-1-ylethyl phosphate)

3D MOL for HMDB0258464 ([(2R,5S)-5-(Octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 2-quinolin-1-ium-1-ylethyl phosphate)

3D SDF for HMDB0258464 ([(2R,5S)-5-(Octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 2-quinolin-1-ium-1-ylethyl phosphate)

3D-SDF for HMDB0258464 ([(2R,5S)-5-(Octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 2-quinolin-1-ium-1-ylethyl phosphate)

PDB for HMDB0258464 ([(2R,5S)-5-(Octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 2-quinolin-1-ium-1-ylethyl phosphate)

3D PDB for HMDB0258464 ([(2R,5S)-5-(Octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 2-quinolin-1-ium-1-ylethyl phosphate)

SMILES for HMDB0258464 ([(2R,5S)-5-(Octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 2-quinolin-1-ium-1-ylethyl phosphate)

INCHI for HMDB0258464 ([(2R,5S)-5-(Octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 2-quinolin-1-ium-1-ylethyl phosphate)

Structure for HMDB0258464 ([(2R,5S)-5-(Octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 2-quinolin-1-ium-1-ylethyl phosphate)

3D Structure for HMDB0258464 ([(2R,5S)-5-(Octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 2-quinolin-1-ium-1-ylethyl phosphate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized