Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 20:06:11 UTC

Update Date

2021-09-26 23:15:27 UTC

HMDB ID

HMDB0258493

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-Lysophosphatidylcholine

Description

(2-{[2-hydroxy-3-(octadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium belongs to the class of organic compounds known as 1-acyl-sn-glycero-3-phosphocholines. These are glycerophosphocholines in which the glycerol is esterified with a fatty acid at O-1 position, and linked at position 3 to a phosphocholine. Based on a literature review very few articles have been published on (2-{[2-hydroxy-3-(octadecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-lysophosphatidylcholine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Lysophosphatidylcholine 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


  Mrv1533004161513512D          

 35 34  0  0  0  0            999 V2000
    9.7086   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4230   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546   -7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690   -6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980   -5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4269   -6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1414   -6.8427    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.7289   -7.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5539   -6.1283    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   26.8559   -7.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5703   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2848   -7.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9993   -6.8427    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   29.7137   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4118   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5868   -6.1283    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  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 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
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  CHG  2  28  -1  32   1
M  END

HMDB0258493
     RDKit          3D
2-Lysophosphatidylcholine
 89 88  0  0  0  0  0  0  0  0999 V2000
  -12.1670   -0.7201   -1.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8034   -2.0463   -0.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3574   -2.0627    0.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1417   -1.4455    1.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7612   -0.0542    1.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5348    0.7611    0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5129    0.2401   -0.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1744    0.0742   -0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5639    1.3374    0.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2002    1.1642    0.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2309    0.6384   -0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8381    0.4744    0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9626   -0.0638   -0.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5803   -0.2747   -0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0609    0.9744    0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1839    2.0414   -0.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9884    1.6525   -1.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4013    1.2995   -1.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1205    0.8736   -2.4801 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9274    1.4249   -0.2642 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2569    1.0914    0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4838   -0.3659   -0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6303   -1.1752    0.5268 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9108   -0.7107    0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0269   -0.4376    1.5290 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5476   -0.7674    2.1358 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.5270   -0.4313    3.6186 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9021   -2.4202    1.9488 O   0  0  0  0  0  1  0  0  0  0  0  0
    8.7431    0.2038    1.4386 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6840   -0.6466    0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7752    0.1954    0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7885   -0.6372   -0.3940 N   0  0  0  0  0  4  0  0  0  0  0  0
   12.6173    0.1282   -1.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1850   -1.7310   -1.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6380   -1.2250    0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0451   -0.8005   -1.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3419   -0.3794   -1.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3598    0.0550   -0.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1072   -2.6173   -1.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7552   -2.6792   -0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2378   -1.8051    1.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2603   -3.1920    1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1165   -1.7568    2.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2431   -2.1182    0.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5789    0.5097    1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8779    0.1208    2.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0220    1.7320    0.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3784    1.2145   -0.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8550   -0.6441   -1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4033    1.0406   -1.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4485   -0.3996   -0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2562   -0.6154    0.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2047    1.7311    1.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5431    2.1596   -0.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2241    0.5672    1.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8338    2.1731    1.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5056   -0.2905   -0.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0966    1.4286   -0.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5192    1.4719    0.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9360   -0.2477    1.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8966    0.6800   -1.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3935   -0.9803   -1.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0476   -0.8377   -0.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6667   -0.9645    0.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5617    1.3942    1.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0494    0.7764    0.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7263    2.8985   -0.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7739    2.4409   -0.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5014    0.8476   -2.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0301    2.5361   -2.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8861    1.7011   -0.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5163    1.3530    1.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3510   -0.6627   -1.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0464   -1.4975    1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0645   -1.7872   -0.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6274   -0.0857   -0.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0859   -1.2721    1.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2111   -1.3177    0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3132    0.8901   -0.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2418    0.7966    1.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9676    0.7036   -2.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2712   -0.5837   -1.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2609    0.8547   -0.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9441   -2.2059   -1.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4157   -1.2826   -1.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7693   -2.5081   -0.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5996   -1.5863    0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8263   -0.4657    1.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1194   -2.0849    1.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  2 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  6 47  1  0
  6 48  1  0
  7 49  1  0
  7 50  1  0
  8 51  1  0
  8 52  1  0
  9 53  1  0
  9 54  1  0
 10 55  1  0
 10 56  1  0
 11 57  1  0
 11 58  1  0
 12 59  1  0
 12 60  1  0
 13 61  1  0
 13 62  1  0
 14 63  1  0
 14 64  1  0
 15 65  1  0
 15 66  1  0
 16 67  1  0
 16 68  1  0
 17 69  1  0
 17 70  1  0
 21 71  1  0
 21 72  1  0
 22 73  1  0
 23 74  1  0
 24 75  1  0
 24 76  1  0
 30 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 33 81  1  0
 33 82  1  0
 33 83  1  0
 34 84  1  0
 34 85  1  0
 34 86  1  0
 35 87  1  0
 35 88  1  0
 35 89  1  0
M  CHG  2  28  -1  32   1
M  END


  Mrv1533004161513512D          

 35 34  0  0  0  0            999 V2000
    9.7086   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4230   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8520   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5664   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2809   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9954   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7099   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4243   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1388   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5677   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2822   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9967   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7112   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4256   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1401   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8546   -7.6677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5690   -6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2835   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9980   -5.6052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7124   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4269   -6.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.1414   -6.8427    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.7289   -7.5572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.5539   -6.1283    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   26.8559   -7.2552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5703   -6.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2848   -7.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9993   -6.8427    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   29.7137   -6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4118   -7.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5868   -6.1283    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  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 26 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
 32 34  1  0  0  0  0
 32 35  1  0  0  0  0
M  CHG  2  28  -1  32   1
M  END
> <DATABASE_ID>
HMDB0258493

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCCCC(=O)OCC(O)COP([O-])(=O)OCC[N+](C)(C)C

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

> <INCHI_KEY>
IHNKQIMGVNPMTC-UHFFFAOYSA-N

> <FORMULA>
C26H54NO7P

> <MOLECULAR_WEIGHT>
523.692

> <EXACT_MASS>
523.363790081

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
63.05246781805505

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
2.081879806861589

> <ALOGPS_LOGS>
-6.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.655609236411614

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8553406136270887

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4040033707844772

> <JCHEM_POLAR_SURFACE_AREA>
105.12000000000002

> <JCHEM_REFRACTIVITY>
151.47569999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.27e-04 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258493
     RDKit          3D
2-Lysophosphatidylcholine
 89 88  0  0  0  0  0  0  0  0999 V2000
  -12.1670   -0.7201   -1.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8034   -2.0463   -0.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3574   -2.0627    0.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1417   -1.4455    1.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7612   -0.0542    1.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5348    0.7611    0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5129    0.2401   -0.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1744    0.0742   -0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5639    1.3374    0.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2002    1.1642    0.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2309    0.6384   -0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8381    0.4744    0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9626   -0.0638   -0.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5803   -0.2747   -0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0609    0.9744    0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1839    2.0414   -0.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9884    1.6525   -1.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4013    1.2995   -1.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1205    0.8736   -2.4801 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9274    1.4249   -0.2642 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2569    1.0914    0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4838   -0.3659   -0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6303   -1.1752    0.5268 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9108   -0.7107    0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0269   -0.4376    1.5290 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5476   -0.7674    2.1358 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.5270   -0.4313    3.6186 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9021   -2.4202    1.9488 O   0  0  0  0  0  1  0  0  0  0  0  0
    8.7431    0.2038    1.4386 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6840   -0.6466    0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7752    0.1954    0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7885   -0.6372   -0.3940 N   0  0  0  0  0  4  0  0  0  0  0  0
   12.6173    0.1282   -1.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1850   -1.7310   -1.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6380   -1.2250    0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0451   -0.8005   -1.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3419   -0.3794   -1.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3598    0.0550   -0.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1072   -2.6173   -1.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7552   -2.6792   -0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2378   -1.8051    1.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2603   -3.1920    1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1165   -1.7568    2.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2431   -2.1182    0.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5789    0.5097    1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8779    0.1208    2.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0220    1.7320    0.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3784    1.2145   -0.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8550   -0.6441   -1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4033    1.0406   -1.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4485   -0.3996   -0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2562   -0.6154    0.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2047    1.7311    1.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5431    2.1596   -0.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2241    0.5672    1.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8338    2.1731    1.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5056   -0.2905   -0.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0966    1.4286   -0.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5192    1.4719    0.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9360   -0.2477    1.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8966    0.6800   -1.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3935   -0.9803   -1.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0476   -0.8377   -0.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6667   -0.9645    0.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5617    1.3942    1.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0494    0.7764    0.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7263    2.8985   -0.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7739    2.4409   -0.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5014    0.8476   -2.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0301    2.5361   -2.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8861    1.7011   -0.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5163    1.3530    1.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3510   -0.6627   -1.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0464   -1.4975    1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0645   -1.7872   -0.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6274   -0.0857   -0.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0859   -1.2721    1.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2111   -1.3177    0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3132    0.8901   -0.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2418    0.7966    1.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9676    0.7036   -2.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2712   -0.5837   -1.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2609    0.8547   -0.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9441   -2.2059   -1.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4157   -1.2826   -1.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7693   -2.5081   -0.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5996   -1.5863    0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8263   -0.4657    1.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1194   -2.0849    1.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  2 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  6 47  1  0
  6 48  1  0
  7 49  1  0
  7 50  1  0
  8 51  1  0
  8 52  1  0
  9 53  1  0
  9 54  1  0
 10 55  1  0
 10 56  1  0
 11 57  1  0
 11 58  1  0
 12 59  1  0
 12 60  1  0
 13 61  1  0
 13 62  1  0
 14 63  1  0
 14 64  1  0
 15 65  1  0
 15 66  1  0
 16 67  1  0
 16 68  1  0
 17 69  1  0
 17 70  1  0
 21 71  1  0
 21 72  1  0
 22 73  1  0
 23 74  1  0
 24 75  1  0
 24 76  1  0
 30 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 33 81  1  0
 33 82  1  0
 33 83  1  0
 34 84  1  0
 34 85  1  0
 34 86  1  0
 35 87  1  0
 35 88  1  0
 35 89  1  0
M  CHG  2  28  -1  32   1
M  END

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      18.123 -12.003   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      19.456 -12.773   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      20.790 -12.003   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      22.124 -12.773   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      23.457 -12.003   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      24.791 -12.773   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      26.125 -12.003   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      27.458 -12.773   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      28.792 -12.003   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      30.126 -12.773   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      31.459 -12.003   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      32.793 -12.773   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      34.127 -12.003   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      35.460 -12.773   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      36.794 -12.003   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      38.128 -12.773   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      39.462 -12.003   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      40.795 -12.773   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      40.795 -14.313   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      42.129 -12.003   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      43.463 -12.773   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      44.796 -12.003   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      44.796 -10.463   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      46.130 -12.773   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      47.464 -12.003   0.000  0.00  0.00           O+0
HETATM   26  P   UNK     0      48.797 -12.773   0.000  0.00  0.00           P+0
HETATM   27  O   UNK     0      48.027 -14.107   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      49.567 -11.439   0.000  0.00  0.00           O-1
HETATM   29  O   UNK     0      50.131 -13.543   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      51.465 -12.773   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      52.798 -13.543   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      54.132 -12.773   0.000  0.00  0.00           N+1
HETATM   33  C   UNK     0      55.466 -12.003   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      54.902 -14.107   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      53.362 -11.439   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   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28   29                                             
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   26   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34   35                                             
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   32                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   68    0
END

COMPND    HMDB0258493
HETATM    1  C1  UNL     1     -12.167  -0.720  -1.175  1.00  0.00           C  
HETATM    2  C2  UNL     1     -11.803  -2.046  -0.605  1.00  0.00           C  
HETATM    3  C3  UNL     1     -11.357  -2.063   0.787  1.00  0.00           C  
HETATM    4  C4  UNL     1     -10.142  -1.445   1.290  1.00  0.00           C  
HETATM    5  C5  UNL     1      -9.761  -0.054   1.289  1.00  0.00           C  
HETATM    6  C6  UNL     1      -9.535   0.761   0.093  1.00  0.00           C  
HETATM    7  C7  UNL     1      -8.513   0.240  -0.859  1.00  0.00           C  
HETATM    8  C8  UNL     1      -7.174   0.074  -0.245  1.00  0.00           C  
HETATM    9  C9  UNL     1      -6.564   1.337   0.284  1.00  0.00           C  
HETATM   10  C10 UNL     1      -5.200   1.164   0.889  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.231   0.638  -0.116  1.00  0.00           C  
HETATM   12  C12 UNL     1      -2.838   0.474   0.511  1.00  0.00           C  
HETATM   13  C13 UNL     1      -1.963  -0.064  -0.599  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.580  -0.275  -0.083  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.061   0.974   0.416  1.00  0.00           C  
HETATM   16  C16 UNL     1       0.184   2.041  -0.640  1.00  0.00           C  
HETATM   17  C17 UNL     1       0.988   1.652  -1.832  1.00  0.00           C  
HETATM   18  C18 UNL     1       2.401   1.300  -1.528  1.00  0.00           C  
HETATM   19  O1  UNL     1       3.120   0.874  -2.480  1.00  0.00           O  
HETATM   20  O2  UNL     1       2.927   1.425  -0.264  1.00  0.00           O  
HETATM   21  C19 UNL     1       4.257   1.091   0.036  1.00  0.00           C  
HETATM   22  C20 UNL     1       4.484  -0.366  -0.240  1.00  0.00           C  
HETATM   23  O3  UNL     1       3.630  -1.175   0.527  1.00  0.00           O  
HETATM   24  C21 UNL     1       5.911  -0.711   0.160  1.00  0.00           C  
HETATM   25  O4  UNL     1       6.027  -0.438   1.529  1.00  0.00           O  
HETATM   26  P1  UNL     1       7.548  -0.767   2.136  1.00  0.00           P  
HETATM   27  O5  UNL     1       7.527  -0.431   3.619  1.00  0.00           O  
HETATM   28  O6  UNL     1       7.902  -2.420   1.949  1.00  0.00           O1-
HETATM   29  O7  UNL     1       8.743   0.204   1.439  1.00  0.00           O  
HETATM   30  C22 UNL     1       9.684  -0.647   0.861  1.00  0.00           C  
HETATM   31  C23 UNL     1      10.775   0.195   0.227  1.00  0.00           C  
HETATM   32  N1  UNL     1      11.788  -0.637  -0.394  1.00  0.00           N1+
HETATM   33  C24 UNL     1      12.617   0.128  -1.302  1.00  0.00           C  
HETATM   34  C25 UNL     1      11.185  -1.731  -1.138  1.00  0.00           C  
HETATM   35  C26 UNL     1      12.638  -1.225   0.622  1.00  0.00           C  
HETATM   36  H1  UNL     1     -13.045  -0.800  -1.884  1.00  0.00           H  
HETATM   37  H2  UNL     1     -11.342  -0.379  -1.827  1.00  0.00           H  
HETATM   38  H3  UNL     1     -12.360   0.055  -0.417  1.00  0.00           H  
HETATM   39  H4  UNL     1     -11.107  -2.617  -1.291  1.00  0.00           H  
HETATM   40  H5  UNL     1     -12.755  -2.679  -0.691  1.00  0.00           H  
HETATM   41  H6  UNL     1     -12.238  -1.805   1.495  1.00  0.00           H  
HETATM   42  H7  UNL     1     -11.260  -3.192   1.071  1.00  0.00           H  
HETATM   43  H8  UNL     1     -10.117  -1.757   2.425  1.00  0.00           H  
HETATM   44  H9  UNL     1      -9.243  -2.118   0.961  1.00  0.00           H  
HETATM   45  H10 UNL     1     -10.579   0.510   1.887  1.00  0.00           H  
HETATM   46  H11 UNL     1      -8.878   0.121   2.023  1.00  0.00           H  
HETATM   47  H12 UNL     1      -9.022   1.732   0.510  1.00  0.00           H  
HETATM   48  H13 UNL     1     -10.378   1.214  -0.426  1.00  0.00           H  
HETATM   49  H14 UNL     1      -8.855  -0.644  -1.437  1.00  0.00           H  
HETATM   50  H15 UNL     1      -8.403   1.041  -1.654  1.00  0.00           H  
HETATM   51  H16 UNL     1      -6.449  -0.400  -0.954  1.00  0.00           H  
HETATM   52  H17 UNL     1      -7.256  -0.615   0.635  1.00  0.00           H  
HETATM   53  H18 UNL     1      -7.205   1.731   1.134  1.00  0.00           H  
HETATM   54  H19 UNL     1      -6.543   2.160  -0.452  1.00  0.00           H  
HETATM   55  H20 UNL     1      -5.224   0.567   1.829  1.00  0.00           H  
HETATM   56  H21 UNL     1      -4.834   2.173   1.200  1.00  0.00           H  
HETATM   57  H22 UNL     1      -4.506  -0.291  -0.616  1.00  0.00           H  
HETATM   58  H23 UNL     1      -4.097   1.429  -0.896  1.00  0.00           H  
HETATM   59  H24 UNL     1      -2.519   1.472   0.843  1.00  0.00           H  
HETATM   60  H25 UNL     1      -2.936  -0.248   1.318  1.00  0.00           H  
HETATM   61  H26 UNL     1      -1.897   0.680  -1.446  1.00  0.00           H  
HETATM   62  H27 UNL     1      -2.394  -0.980  -1.050  1.00  0.00           H  
HETATM   63  H28 UNL     1       0.048  -0.838  -0.804  1.00  0.00           H  
HETATM   64  H29 UNL     1      -0.667  -0.964   0.808  1.00  0.00           H  
HETATM   65  H30 UNL     1      -0.562   1.394   1.234  1.00  0.00           H  
HETATM   66  H31 UNL     1       1.049   0.776   0.897  1.00  0.00           H  
HETATM   67  H32 UNL     1       0.726   2.899  -0.149  1.00  0.00           H  
HETATM   68  H33 UNL     1      -0.774   2.441  -0.969  1.00  0.00           H  
HETATM   69  H34 UNL     1       0.501   0.848  -2.430  1.00  0.00           H  
HETATM   70  H35 UNL     1       1.030   2.536  -2.502  1.00  0.00           H  
HETATM   71  H36 UNL     1       4.886   1.701  -0.679  1.00  0.00           H  
HETATM   72  H37 UNL     1       4.516   1.353   1.081  1.00  0.00           H  
HETATM   73  H38 UNL     1       4.351  -0.663  -1.292  1.00  0.00           H  
HETATM   74  H39 UNL     1       4.046  -1.498   1.346  1.00  0.00           H  
HETATM   75  H40 UNL     1       6.065  -1.787  -0.065  1.00  0.00           H  
HETATM   76  H41 UNL     1       6.627  -0.086  -0.376  1.00  0.00           H  
HETATM   77  H42 UNL     1      10.086  -1.272   1.699  1.00  0.00           H  
HETATM   78  H43 UNL     1       9.211  -1.318   0.109  1.00  0.00           H  
HETATM   79  H44 UNL     1      10.313   0.890  -0.477  1.00  0.00           H  
HETATM   80  H45 UNL     1      11.242   0.797   1.039  1.00  0.00           H  
HETATM   81  H46 UNL     1      11.968   0.704  -2.016  1.00  0.00           H  
HETATM   82  H47 UNL     1      13.271  -0.584  -1.827  1.00  0.00           H  
HETATM   83  H48 UNL     1      13.261   0.855  -0.745  1.00  0.00           H  
HETATM   84  H49 UNL     1      11.944  -2.206  -1.773  1.00  0.00           H  
HETATM   85  H50 UNL     1      10.416  -1.283  -1.792  1.00  0.00           H  
HETATM   86  H51 UNL     1      10.769  -2.508  -0.472  1.00  0.00           H  
HETATM   87  H52 UNL     1      13.600  -1.586   0.225  1.00  0.00           H  
HETATM   88  H53 UNL     1      12.826  -0.466   1.392  1.00  0.00           H  
HETATM   89  H54 UNL     1      12.119  -2.085   1.085  1.00  0.00           H  
CONECT    1    2   36   37   38
CONECT    2    3   39   40
CONECT    3    4   41   42
CONECT    4    5   43   44
CONECT    5    6   45   46
CONECT    6    7   47   48
CONECT    7    8   49   50
CONECT    8    9   51   52
CONECT    9   10   53   54
CONECT   10   11   55   56
CONECT   11   12   57   58
CONECT   12   13   59   60
CONECT   13   14   61   62
CONECT   14   15   63   64
CONECT   15   16   65   66
CONECT   16   17   67   68
CONECT   17   18   69   70
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   71   72
CONECT   22   23   24   73
CONECT   23   74
CONECT   24   25   75   76
CONECT   25   26
CONECT   26   27   27   28   29
CONECT   29   30
CONECT   30   31   77   78
CONECT   31   32   79   80
CONECT   32   33   34   35
CONECT   33   81   82   83
CONECT   34   84   85   86
CONECT   35   87   88   89
END

HMDB0258493
     RDKit          3D
2-Lysophosphatidylcholine
 89 88  0  0  0  0  0  0  0  0999 V2000
  -12.1670   -0.7201   -1.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8034   -2.0463   -0.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3574   -2.0627    0.7868 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1417   -1.4455    1.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7612   -0.0542    1.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5348    0.7611    0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5129    0.2401   -0.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1744    0.0742   -0.2454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5639    1.3374    0.2840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2002    1.1642    0.8890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2309    0.6384   -0.1156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8381    0.4744    0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9626   -0.0638   -0.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5803   -0.2747   -0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0609    0.9744    0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1839    2.0414   -0.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9884    1.6525   -1.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4013    1.2995   -1.5285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1205    0.8736   -2.4801 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9274    1.4249   -0.2642 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2569    1.0914    0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4838   -0.3659   -0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6303   -1.1752    0.5268 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9108   -0.7107    0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0269   -0.4376    1.5290 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5476   -0.7674    2.1358 P   0  0  0  0  0  5  0  0  0  0  0  0
    7.5270   -0.4313    3.6186 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9021   -2.4202    1.9488 O   0  0  0  0  0  1  0  0  0  0  0  0
    8.7431    0.2038    1.4386 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6840   -0.6466    0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7752    0.1954    0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7885   -0.6372   -0.3940 N   0  0  0  0  0  4  0  0  0  0  0  0
   12.6173    0.1282   -1.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1850   -1.7310   -1.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6380   -1.2250    0.6217 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0451   -0.8005   -1.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3419   -0.3794   -1.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3598    0.0550   -0.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1072   -2.6173   -1.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7552   -2.6792   -0.6911 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2378   -1.8051    1.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2603   -3.1920    1.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1165   -1.7568    2.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2431   -2.1182    0.9609 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5789    0.5097    1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8779    0.1208    2.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0220    1.7320    0.5104 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3784    1.2145   -0.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8550   -0.6441   -1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4033    1.0406   -1.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4485   -0.3996   -0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2562   -0.6154    0.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2047    1.7311    1.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5431    2.1596   -0.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2241    0.5672    1.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8338    2.1731    1.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5056   -0.2905   -0.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0966    1.4286   -0.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5192    1.4719    0.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9360   -0.2477    1.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8966    0.6800   -1.4463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3935   -0.9803   -1.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0476   -0.8377   -0.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6667   -0.9645    0.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5617    1.3942    1.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0494    0.7764    0.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7263    2.8985   -0.1486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7739    2.4409   -0.9687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5014    0.8476   -2.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0301    2.5361   -2.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8861    1.7011   -0.6787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5163    1.3530    1.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3510   -0.6627   -1.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0464   -1.4975    1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0645   -1.7872   -0.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6274   -0.0857   -0.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0859   -1.2721    1.6993 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2111   -1.3177    0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3132    0.8901   -0.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2418    0.7966    1.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9676    0.7036   -2.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2712   -0.5837   -1.8270 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2609    0.8547   -0.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9441   -2.2059   -1.7727 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4157   -1.2826   -1.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7693   -2.5081   -0.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5996   -1.5863    0.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8263   -0.4657    1.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1194   -2.0849    1.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 26 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
  1 36  1  0
  1 37  1  0
  1 38  1  0
  2 39  1  0
  2 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  0
  5 46  1  0
  6 47  1  0
  6 48  1  0
  7 49  1  0
  7 50  1  0
  8 51  1  0
  8 52  1  0
  9 53  1  0
  9 54  1  0
 10 55  1  0
 10 56  1  0
 11 57  1  0
 11 58  1  0
 12 59  1  0
 12 60  1  0
 13 61  1  0
 13 62  1  0
 14 63  1  0
 14 64  1  0
 15 65  1  0
 15 66  1  0
 16 67  1  0
 16 68  1  0
 17 69  1  0
 17 70  1  0
 21 71  1  0
 21 72  1  0
 22 73  1  0
 23 74  1  0
 24 75  1  0
 24 76  1  0
 30 77  1  0
 30 78  1  0
 31 79  1  0
 31 80  1  0
 33 81  1  0
 33 82  1  0
 33 83  1  0
 34 84  1  0
 34 85  1  0
 34 86  1  0
 35 87  1  0
 35 88  1  0
 35 89  1  0
M  CHG  2  28  -1  32   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Stearoyl alpha-lysolecithin	MeSH
Stearoyl alpha-lysolecithin, (+-)-isomer	MeSH
Stearoyl alpha-lysolecithin, (R)-isomer	MeSH
Stearoyllysophosphatidylcholine	MeSH
Stearoyl L-alpha-lysolecithin	MeSH
1-Stearoyl-2-hydroxy-sn-glycero-3-phosphocholine	MeSH
1-Stearoyl-sn-glycero-3-phosphorylcholine	MeSH
1-Octadecyl-glycero-3-phosphocholine	MeSH
1-Octadecylglycerophosphocholine	HMDB

Chemical Formula

C₂₆H₅₄NO₇P

Average Molecular Weight

523.692

Monoisotopic Molecular Weight

523.363790081

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCCCCC(=O)OCC(O)COP([O-])(=O)OCC[N+](C)(C)C

InChI Identifier

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

InChI Key

IHNKQIMGVNPMTC-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphocholines

Direct Parent

1-acyl-sn-glycero-3-phosphocholines

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

lysophosphatidylcholine-18:0 (CPD-8345 )

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	2.53	ALOGPS
logP	2.08	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	105.12 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	151.48 m³·mol⁻¹	ChemAxon
Polarizability	63.05 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	227.414	30932474
DeepCCS	[M-H]-	224.154	30932474
DeepCCS	[M-2H]-	258.682	30932474
DeepCCS	[M+Na]+	234.911	30932474
AllCCS	[M+H]+	240.9	32859911
AllCCS	[M+H-H2O]+	239.7	32859911
AllCCS	[M+NH4]+	242.0	32859911
AllCCS	[M+Na]+	242.3	32859911
AllCCS	[M-H]-	234.9	32859911
AllCCS	[M+Na-2H]-	237.4	32859911
AllCCS	[M+HCOO]-	240.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Lysophosphatidylcholine	CCCCCCCCCCCCCCCCCC(=O)OCC(O)COP([O-])(=O)OCC[N+](C)(C)C	3564.2	Standard polar	33892256
2-Lysophosphatidylcholine	CCCCCCCCCCCCCCCCCC(=O)OCC(O)COP([O-])(=O)OCC[N+](C)(C)C	3191.9	Standard non polar	33892256
2-Lysophosphatidylcholine	CCCCCCCCCCCCCCCCCC(=O)OCC(O)COP([O-])(=O)OCC[N+](C)(C)C	3508.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Lysophosphatidylcholine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Lysophosphatidylcholine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

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

78066

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

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 2-Lysophosphatidylcholine (HMDB0258493)

MOL for HMDB0258493 (2-Lysophosphatidylcholine)

3D MOL for HMDB0258493 (2-Lysophosphatidylcholine)

3D SDF for HMDB0258493 (2-Lysophosphatidylcholine)

3D-SDF for HMDB0258493 (2-Lysophosphatidylcholine)

PDB for HMDB0258493 (2-Lysophosphatidylcholine)

3D PDB for HMDB0258493 (2-Lysophosphatidylcholine)

SMILES for HMDB0258493 (2-Lysophosphatidylcholine)

INCHI for HMDB0258493 (2-Lysophosphatidylcholine)

Structure for HMDB0258493 (2-Lysophosphatidylcholine)

3D Structure for HMDB0258493 (2-Lysophosphatidylcholine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra