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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (25) Show 25 proteins XML

enzymes (25) Show 25 proteins

Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2008-09-16 13:20:19 UTC

Update Date

2022-03-07 02:50:54 UTC

HMDB ID

HMDB0010405

Secondary Accession Numbers

HMDB10405

Metabolite Identification

Common Name

LysoPC(24:0/0:0)

Description

LysoPC(24:0) is a lysophospholipid (LyP). It is a monoglycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. Lysophosphatidylcholines can have different combinations of fatty acids of varying lengths and saturation attached at the C-1 (sn-1) position. Fatty acids containing 16, 18 and 20 carbons are the most common. LysoPC(24:0), in particular, consists of one chain of lignoceric acid at the C-1 position. The lignoceric acid moiety is derived from groundnut oil. Lysophosphatidylcholine is found in small amounts in most tissues. It is formed by hydrolysis of phosphatidylcholine by the enzyme phospholipase A2, as part of the de-acylation/re-acylation cycle that controls its overall molecular species composition. It can also be formed inadvertently during extraction of lipids from tissues if the phospholipase is activated by careless handling. In blood plasma significant amounts of lysophosphatidylcholine are formed by a specific enzyme system, lecithin:cholesterol acyltransferase (LCAT), which is secreted from the liver. The enzyme catalyzes the transfer of the fatty acids of position sn-2 of phosphatidylcholine to the free cholesterol in plasma, with formation of cholesterol esters and lysophosphatidylcholine. Lysophospholipids have a role in lipid signaling by acting on lysophospholipid receptors (LPL-R). LPL-R's are members of the G protein-coupled receptor family of integral membrane proteins.

Structure

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


  Mrv1652303132023262D          

 42 41  0  0  1  0            999 V2000
   22.5645   -7.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8593   -7.4934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.1541   -7.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2697   -7.4934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4490   -7.4934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9748   -7.0863    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   24.3820   -7.7915    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   23.5677   -6.3811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6800   -6.6791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3852   -7.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0904   -6.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7956   -7.0863    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   26.3884   -7.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4482   -6.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5007   -7.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3015   -7.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0160   -7.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305   -7.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450   -7.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1595   -7.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8739   -7.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5884   -7.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3029   -7.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0173   -7.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7319   -7.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4463   -7.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1608   -7.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8753   -7.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5897   -7.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3042   -7.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0187   -7.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7331   -7.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4477   -7.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1621   -7.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8766   -7.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5911   -7.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3055   -7.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0200   -7.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7345   -7.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7345   -6.2559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7663   -8.0046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3029   -8.0438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  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
 12 14  1  0  0  0  0
 12 15  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  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39  5  1  0  0  0  0
 39 40  2  0  0  0  0
  2 41  1  1  0  0  0
  2 42  1  6  0  0  0
M  CHG  2   7  -1  12   1
M  END

HMDB0010405
     RDKit          3D
LysoPC(24:0/0:0)
107106  0  0  0  0  0  0  0  0999 V2000
  -14.4580    0.2544    2.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3326    0.0218    1.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7217    0.8247    0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9289    0.8967   -1.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5060    1.2797   -0.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6989    0.0824   -0.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3300    0.5239   -0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3765   -0.5365    0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9579   -1.4290   -0.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5367   -0.5291   -2.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4203   -0.8819   -2.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1219   -0.7465   -2.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7439   -1.6614   -1.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7144   -0.8488   -0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6477   -0.3276   -1.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7068    0.6068   -0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7110    1.0644   -1.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1630   -0.1284   -1.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0011   -0.4943   -0.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0145    0.6036   -0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7213    0.6517    0.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2868   -0.6320    1.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0649   -0.1576    2.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2287    0.6205    1.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8940    1.4586    2.6574 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5417    0.3889    0.7362 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3853    0.6859   -0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8031    0.3155    0.0005 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4991    1.2222    0.8362 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6513   -0.9053    1.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9469   -1.3514    1.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2948   -1.2785    2.8751 P   0  0  0  0  0  5  0  0  0  0  0  0
    8.1052   -0.8674    3.6654 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1271   -2.5217    3.4593 O   0  0  0  0  0  1  0  0  0  0  0  0
   10.3868    0.1711    2.7413 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2134   -0.3223    1.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1266    0.6814    1.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9666    0.0673    0.0863 N   0  0  0  0  0  4  0  0  0  0  0  0
   13.5038   -1.2092    0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2512   -0.1608   -1.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0709    0.9915   -0.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1658   -0.2468    3.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4462    1.3758    2.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3867   -0.0889    1.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2147   -1.0582    1.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4456    0.4148    1.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9108    1.8850    0.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7491    0.4031   -0.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4747    1.5069   -1.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9724   -0.1615   -1.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0906    1.6426   -1.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3794    2.1286   -0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1641   -0.4778    0.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6810   -0.5888   -1.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9226    1.3220   -0.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4899    1.1038    0.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4065   -0.0915    0.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6933   -1.2065    1.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9014   -2.0274   -1.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3033   -2.1852   -0.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2203    0.4928   -1.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4017   -0.2005   -2.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3690   -0.1448   -3.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5143   -1.8893   -3.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1086    0.3486   -1.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2674   -0.7122   -2.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1079   -2.5023   -1.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4092   -2.1661   -0.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3538   -1.5596    0.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2675   -0.0168    0.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0495   -1.1485   -1.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0977    0.3485   -1.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2641    0.0693    0.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3074    1.4651   -0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2559    1.3932   -2.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1066    1.8518   -1.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8901    0.2900   -2.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3116   -0.9827   -2.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4833   -1.4679   -0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4090   -0.6918    0.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7940    0.3922   -1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6512    1.6182   -0.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0832    1.0680    1.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5477    1.4183    0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0446   -1.0593    0.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5396   -1.3832    1.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4064    0.5466    3.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3477   -0.9820    3.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3462    1.8188   -0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0112    0.2183   -1.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3931   -0.0620   -0.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9901    2.0570    0.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2903   -0.5460    1.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939   -1.5735    0.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7682   -1.1603    2.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5955   -0.7340    0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6913    1.3109    1.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4422    1.3858    0.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0980   -1.1388    1.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6933   -1.9802    0.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1592   -1.5511   -0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3474    0.7432   -1.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7454   -1.0238   -1.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2040   -0.4627   -0.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9867    0.5069   -0.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2232    1.5454    0.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6993    1.7429   -0.8838 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  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  2 46  1  0
  3 47  1  0
  3 48  1  0
  4 49  1  0
  4 50  1  0
  5 51  1  0
  5 52  1  0
  6 53  1  0
  6 54  1  0
  7 55  1  0
  7 56  1  0
  8 57  1  0
  8 58  1  0
  9 59  1  0
  9 60  1  0
 10 61  1  0
 10 62  1  0
 11 63  1  0
 11 64  1  0
 12 65  1  0
 12 66  1  0
 13 67  1  0
 13 68  1  0
 14 69  1  0
 14 70  1  0
 15 71  1  0
 15 72  1  0
 16 73  1  0
 16 74  1  0
 17 75  1  0
 17 76  1  0
 18 77  1  0
 18 78  1  0
 19 79  1  0
 19 80  1  0
 20 81  1  0
 20 82  1  0
 21 83  1  0
 21 84  1  0
 22 85  1  0
 22 86  1  0
 23 87  1  0
 23 88  1  0
 27 89  1  0
 27 90  1  0
 28 91  1  6
 29 92  1  0
 30 93  1  0
 30 94  1  0
 36 95  1  0
 36 96  1  0
 37 97  1  0
 37 98  1  0
 39 99  1  0
 39100  1  0
 39101  1  0
 40102  1  0
 40103  1  0
 40104  1  0
 41105  1  0
 41106  1  0
 41107  1  0
M  CHG  2  34  -1  38   1
M  END


  Mrv1652303132023262D          

 42 41  0  0  1  0            999 V2000
   22.5645   -7.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8593   -7.4934    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.1541   -7.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2697   -7.4934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4490   -7.4934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.9748   -7.0863    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   24.3820   -7.7915    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   23.5677   -6.3811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6800   -6.6791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.3852   -7.0863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0904   -6.6791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7956   -7.0863    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   26.3884   -7.7915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4482   -6.2338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5007   -7.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3015   -7.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0160   -7.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305   -7.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450   -7.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1595   -7.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8739   -7.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5884   -7.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3029   -7.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0173   -7.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7319   -7.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4463   -7.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1608   -7.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8753   -7.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5897   -7.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3042   -7.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0187   -7.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7331   -7.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4477   -7.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1621   -7.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8766   -7.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5911   -7.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3055   -7.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0200   -7.4934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7345   -7.0809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7345   -6.2559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7663   -8.0046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.3029   -8.0438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  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
 12 14  1  0  0  0  0
 12 15  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  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39  5  1  0  0  0  0
 39 40  2  0  0  0  0
  2 41  1  1  0  0  0
  2 42  1  6  0  0  0
M  CHG  2   7  -1  12   1
M  END
> <DATABASE_ID>
HMDB0010405

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C32H66NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-32(35)38-29-31(34)30-40-41(36,37)39-28-27-33(2,3)4/h31,34H,5-30H2,1-4H3/t31-/m1/s1

> <INCHI_KEY>
SKJMUADLQLZAGH-WJOKGBTCSA-N

> <FORMULA>
C32H66NO7P

> <MOLECULAR_WEIGHT>
607.8427

> <EXACT_MASS>
607.457689983

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
75.22966359239064

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
4.24

> <JCHEM_LOGP>
4.7492917968615895

> <ALOGPS_LOGS>
-7.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.655609236411614

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8553406136270887

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4040033707844772

> <JCHEM_POLAR_SURFACE_AREA>
105.11999999999999

> <JCHEM_REFRACTIVITY>
179.08170000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
32

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.46e-05 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0010405
     RDKit          3D
LysoPC(24:0/0:0)
107106  0  0  0  0  0  0  0  0999 V2000
  -14.4580    0.2544    2.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3326    0.0218    1.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7217    0.8247    0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9289    0.8967   -1.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5060    1.2797   -0.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6989    0.0824   -0.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3300    0.5239   -0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3765   -0.5365    0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9579   -1.4290   -0.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5367   -0.5291   -2.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4203   -0.8819   -2.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1219   -0.7465   -2.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7439   -1.6614   -1.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7144   -0.8488   -0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6477   -0.3276   -1.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7068    0.6068   -0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7110    1.0644   -1.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1630   -0.1284   -1.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0011   -0.4943   -0.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0145    0.6036   -0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7213    0.6517    0.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2868   -0.6320    1.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0649   -0.1576    2.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2287    0.6205    1.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8940    1.4586    2.6574 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5417    0.3889    0.7362 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3853    0.6859   -0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8031    0.3155    0.0005 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4991    1.2222    0.8362 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6513   -0.9053    1.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9469   -1.3514    1.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2948   -1.2785    2.8751 P   0  0  0  0  0  5  0  0  0  0  0  0
    8.1052   -0.8674    3.6654 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1271   -2.5217    3.4593 O   0  0  0  0  0  1  0  0  0  0  0  0
   10.3868    0.1711    2.7413 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2134   -0.3223    1.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1266    0.6814    1.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9666    0.0673    0.0863 N   0  0  0  0  0  4  0  0  0  0  0  0
   13.5038   -1.2092    0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2512   -0.1608   -1.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0709    0.9915   -0.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1658   -0.2468    3.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4462    1.3758    2.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3867   -0.0889    1.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2147   -1.0582    1.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4456    0.4148    1.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9108    1.8850    0.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7491    0.4031   -0.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4747    1.5069   -1.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9724   -0.1615   -1.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0906    1.6426   -1.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3794    2.1286   -0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1641   -0.4778    0.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6810   -0.5888   -1.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9226    1.3220   -0.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4899    1.1038    0.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4065   -0.0915    0.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6933   -1.2065    1.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9014   -2.0274   -1.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3033   -2.1852   -0.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2203    0.4928   -1.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4017   -0.2005   -2.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3690   -0.1448   -3.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5143   -1.8893   -3.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1086    0.3486   -1.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2674   -0.7122   -2.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1079   -2.5023   -1.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4092   -2.1661   -0.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3538   -1.5596    0.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2675   -0.0168    0.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0495   -1.1485   -1.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0977    0.3485   -1.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2641    0.0693    0.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3074    1.4651   -0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2559    1.3932   -2.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1066    1.8518   -1.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8901    0.2900   -2.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3116   -0.9827   -2.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4833   -1.4679   -0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4090   -0.6918    0.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7940    0.3922   -1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6512    1.6182   -0.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0832    1.0680    1.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5477    1.4183    0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0446   -1.0593    0.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5396   -1.3832    1.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4064    0.5466    3.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3477   -0.9820    3.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3462    1.8188   -0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0112    0.2183   -1.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3931   -0.0620   -0.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9901    2.0570    0.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2903   -0.5460    1.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939   -1.5735    0.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7682   -1.1603    2.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5955   -0.7340    0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6913    1.3109    1.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4422    1.3858    0.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0980   -1.1388    1.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6933   -1.9802    0.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1592   -1.5511   -0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3474    0.7432   -1.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7454   -1.0238   -1.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2040   -0.4627   -0.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9867    0.5069   -0.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2232    1.5454    0.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6993    1.7429   -0.8838 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  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  2 46  1  0
  3 47  1  0
  3 48  1  0
  4 49  1  0
  4 50  1  0
  5 51  1  0
  5 52  1  0
  6 53  1  0
  6 54  1  0
  7 55  1  0
  7 56  1  0
  8 57  1  0
  8 58  1  0
  9 59  1  0
  9 60  1  0
 10 61  1  0
 10 62  1  0
 11 63  1  0
 11 64  1  0
 12 65  1  0
 12 66  1  0
 13 67  1  0
 13 68  1  0
 14 69  1  0
 14 70  1  0
 15 71  1  0
 15 72  1  0
 16 73  1  0
 16 74  1  0
 17 75  1  0
 17 76  1  0
 18 77  1  0
 18 78  1  0
 19 79  1  0
 19 80  1  0
 20 81  1  0
 20 82  1  0
 21 83  1  0
 21 84  1  0
 22 85  1  0
 22 86  1  0
 23 87  1  0
 23 88  1  0
 27 89  1  0
 27 90  1  0
 28 91  1  6
 29 92  1  0
 30 93  1  0
 30 94  1  0
 36 95  1  0
 36 96  1  0
 37 97  1  0
 37 98  1  0
 39 99  1  0
 39100  1  0
 39101  1  0
 40102  1  0
 40103  1  0
 40104  1  0
 41105  1  0
 41106  1  0
 41107  1  0
M  CHG  2  34  -1  38   1
M  END

HEADER    PROTEIN                                 13-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-MAR-20         0                                  
HETATM    1  C   UNK     0      42.120 -13.228   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      40.804 -13.988   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      39.488 -13.228   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      43.437 -13.988   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      38.171 -13.988   0.000  0.00  0.00           O+0
HETATM    6  P   UNK     0      44.753 -13.228   0.000  0.00  0.00           P+0
HETATM    7  O   UNK     0      45.513 -14.544   0.000  0.00  0.00           O-1
HETATM    8  O   UNK     0      43.993 -11.911   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      46.069 -12.468   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      47.386 -13.228   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      48.702 -12.468   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      50.018 -13.228   0.000  0.00  0.00           N+1
HETATM   13  C   UNK     0      49.258 -14.544   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      51.237 -11.636   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      51.335 -13.988   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.163 -13.988   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.497 -13.218   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.830 -13.988   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.164 -13.218   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.498 -13.988   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.831 -13.218   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.165 -13.988   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.499 -13.218   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.832 -13.988   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.166 -13.218   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      19.500 -13.988   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      20.833 -13.218   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      22.167 -13.988   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      23.501 -13.218   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      24.835 -13.988   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      26.168 -13.218   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      27.502 -13.988   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      28.836 -13.218   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      30.169 -13.988   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      31.503 -13.218   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      32.837 -13.988   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      34.170 -13.218   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      35.504 -13.988   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      36.838 -13.218   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      36.838 -11.678   0.000  0.00  0.00           O+0
HETATM   41  H   UNK     0      42.497 -14.942   0.000  0.00  0.00           H+0
HETATM   42  O   UNK     0      39.765 -15.015   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    3   41   42                                             
CONECT    3    2    5                                                       
CONECT    4    1    6                                                       
CONECT    5    3   39                                                       
CONECT    6    4    7    8    9                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    6   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14   15                                             
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   12                                                            
CONECT   16   17                                                            
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38    5   40                                                  
CONECT   40   39                                                            
CONECT   41    2                                                            
CONECT   42    2                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   82    0
END

COMPND    HMDB0010405
HETATM    1  C1  UNL     1     -14.458   0.254   2.350  1.00  0.00           C  
HETATM    2  C2  UNL     1     -13.333   0.022   1.285  1.00  0.00           C  
HETATM    3  C3  UNL     1     -13.722   0.825   0.130  1.00  0.00           C  
HETATM    4  C4  UNL     1     -12.929   0.897  -1.114  1.00  0.00           C  
HETATM    5  C5  UNL     1     -11.506   1.280  -0.933  1.00  0.00           C  
HETATM    6  C6  UNL     1     -10.699   0.082  -0.470  1.00  0.00           C  
HETATM    7  C7  UNL     1      -9.330   0.524  -0.088  1.00  0.00           C  
HETATM    8  C8  UNL     1      -8.376  -0.536   0.222  1.00  0.00           C  
HETATM    9  C9  UNL     1      -7.958  -1.429  -0.953  1.00  0.00           C  
HETATM   10  C10 UNL     1      -7.537  -0.529  -2.011  1.00  0.00           C  
HETATM   11  C11 UNL     1      -6.420  -0.882  -2.966  1.00  0.00           C  
HETATM   12  C12 UNL     1      -5.122  -0.746  -2.191  1.00  0.00           C  
HETATM   13  C13 UNL     1      -4.744  -1.661  -1.139  1.00  0.00           C  
HETATM   14  C14 UNL     1      -3.714  -0.849  -0.273  1.00  0.00           C  
HETATM   15  C15 UNL     1      -2.648  -0.328  -1.167  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.707   0.607  -0.374  1.00  0.00           C  
HETATM   17  C17 UNL     1      -0.711   1.064  -1.437  1.00  0.00           C  
HETATM   18  C18 UNL     1       0.163  -0.128  -1.833  1.00  0.00           C  
HETATM   19  C19 UNL     1       1.001  -0.494  -0.590  1.00  0.00           C  
HETATM   20  C20 UNL     1       2.015   0.604  -0.498  1.00  0.00           C  
HETATM   21  C21 UNL     1       2.721   0.652   0.787  1.00  0.00           C  
HETATM   22  C22 UNL     1       3.287  -0.632   1.309  1.00  0.00           C  
HETATM   23  C23 UNL     1       4.065  -0.158   2.574  1.00  0.00           C  
HETATM   24  C24 UNL     1       5.229   0.621   1.990  1.00  0.00           C  
HETATM   25  O1  UNL     1       5.894   1.459   2.657  1.00  0.00           O  
HETATM   26  O2  UNL     1       5.542   0.389   0.736  1.00  0.00           O  
HETATM   27  C25 UNL     1       6.385   0.686  -0.275  1.00  0.00           C  
HETATM   28  C26 UNL     1       7.803   0.315   0.001  1.00  0.00           C  
HETATM   29  O3  UNL     1       8.499   1.222   0.836  1.00  0.00           O  
HETATM   30  C27 UNL     1       7.651  -0.905   1.056  1.00  0.00           C  
HETATM   31  O4  UNL     1       8.947  -1.351   1.178  1.00  0.00           O  
HETATM   32  P1  UNL     1       9.295  -1.279   2.875  1.00  0.00           P  
HETATM   33  O5  UNL     1       8.105  -0.867   3.665  1.00  0.00           O  
HETATM   34  O6  UNL     1      10.127  -2.522   3.459  1.00  0.00           O1-
HETATM   35  O7  UNL     1      10.387   0.171   2.741  1.00  0.00           O  
HETATM   36  C28 UNL     1      11.213  -0.322   1.711  1.00  0.00           C  
HETATM   37  C29 UNL     1      12.127   0.681   1.123  1.00  0.00           C  
HETATM   38  N1  UNL     1      12.967   0.067   0.086  1.00  0.00           N1+
HETATM   39  C30 UNL     1      13.504  -1.209   0.494  1.00  0.00           C  
HETATM   40  C31 UNL     1      12.251  -0.161  -1.146  1.00  0.00           C  
HETATM   41  C32 UNL     1      14.071   0.992  -0.129  1.00  0.00           C  
HETATM   42  H1  UNL     1     -14.166  -0.247   3.265  1.00  0.00           H  
HETATM   43  H2  UNL     1     -14.446   1.376   2.453  1.00  0.00           H  
HETATM   44  H3  UNL     1     -15.387  -0.089   1.870  1.00  0.00           H  
HETATM   45  H4  UNL     1     -13.215  -1.058   1.175  1.00  0.00           H  
HETATM   46  H5  UNL     1     -12.446   0.415   1.848  1.00  0.00           H  
HETATM   47  H6  UNL     1     -13.911   1.885   0.471  1.00  0.00           H  
HETATM   48  H7  UNL     1     -14.749   0.403  -0.206  1.00  0.00           H  
HETATM   49  H8  UNL     1     -13.475   1.507  -1.852  1.00  0.00           H  
HETATM   50  H9  UNL     1     -12.972  -0.161  -1.560  1.00  0.00           H  
HETATM   51  H10 UNL     1     -11.091   1.643  -1.889  1.00  0.00           H  
HETATM   52  H11 UNL     1     -11.379   2.129  -0.202  1.00  0.00           H  
HETATM   53  H12 UNL     1     -11.164  -0.478   0.307  1.00  0.00           H  
HETATM   54  H13 UNL     1     -10.681  -0.589  -1.387  1.00  0.00           H  
HETATM   55  H14 UNL     1      -8.923   1.322  -0.747  1.00  0.00           H  
HETATM   56  H15 UNL     1      -9.490   1.104   0.903  1.00  0.00           H  
HETATM   57  H16 UNL     1      -7.406  -0.091   0.594  1.00  0.00           H  
HETATM   58  H17 UNL     1      -8.693  -1.207   1.068  1.00  0.00           H  
HETATM   59  H18 UNL     1      -8.901  -2.027  -1.254  1.00  0.00           H  
HETATM   60  H19 UNL     1      -7.303  -2.185  -0.596  1.00  0.00           H  
HETATM   61  H20 UNL     1      -7.220   0.493  -1.597  1.00  0.00           H  
HETATM   62  H21 UNL     1      -8.402  -0.201  -2.683  1.00  0.00           H  
HETATM   63  H22 UNL     1      -6.369  -0.145  -3.806  1.00  0.00           H  
HETATM   64  H23 UNL     1      -6.514  -1.889  -3.404  1.00  0.00           H  
HETATM   65  H24 UNL     1      -5.109   0.349  -1.848  1.00  0.00           H  
HETATM   66  H25 UNL     1      -4.267  -0.712  -2.969  1.00  0.00           H  
HETATM   67  H26 UNL     1      -4.108  -2.502  -1.602  1.00  0.00           H  
HETATM   68  H27 UNL     1      -5.409  -2.166  -0.486  1.00  0.00           H  
HETATM   69  H28 UNL     1      -3.354  -1.560   0.514  1.00  0.00           H  
HETATM   70  H29 UNL     1      -4.267  -0.017   0.222  1.00  0.00           H  
HETATM   71  H30 UNL     1      -2.050  -1.148  -1.542  1.00  0.00           H  
HETATM   72  H31 UNL     1      -3.098   0.349  -1.918  1.00  0.00           H  
HETATM   73  H32 UNL     1      -1.264   0.069   0.455  1.00  0.00           H  
HETATM   74  H33 UNL     1      -2.307   1.465  -0.065  1.00  0.00           H  
HETATM   75  H34 UNL     1      -1.256   1.393  -2.338  1.00  0.00           H  
HETATM   76  H35 UNL     1      -0.107   1.852  -1.024  1.00  0.00           H  
HETATM   77  H36 UNL     1       0.890   0.290  -2.591  1.00  0.00           H  
HETATM   78  H37 UNL     1      -0.312  -0.983  -2.227  1.00  0.00           H  
HETATM   79  H38 UNL     1       1.483  -1.468  -0.891  1.00  0.00           H  
HETATM   80  H39 UNL     1       0.409  -0.692   0.275  1.00  0.00           H  
HETATM   81  H40 UNL     1       2.794   0.392  -1.325  1.00  0.00           H  
HETATM   82  H41 UNL     1       1.651   1.618  -0.746  1.00  0.00           H  
HETATM   83  H42 UNL     1       2.083   1.068   1.601  1.00  0.00           H  
HETATM   84  H43 UNL     1       3.548   1.418   0.671  1.00  0.00           H  
HETATM   85  H44 UNL     1       4.045  -1.059   0.621  1.00  0.00           H  
HETATM   86  H45 UNL     1       2.540  -1.383   1.546  1.00  0.00           H  
HETATM   87  H46 UNL     1       3.406   0.547   3.080  1.00  0.00           H  
HETATM   88  H47 UNL     1       4.348  -0.982   3.183  1.00  0.00           H  
HETATM   89  H48 UNL     1       6.346   1.819  -0.469  1.00  0.00           H  
HETATM   90  H49 UNL     1       6.011   0.218  -1.211  1.00  0.00           H  
HETATM   91  H50 UNL     1       8.393  -0.062  -0.780  1.00  0.00           H  
HETATM   92  H51 UNL     1       7.990   2.057   0.934  1.00  0.00           H  
HETATM   93  H52 UNL     1       7.290  -0.546   1.984  1.00  0.00           H  
HETATM   94  H53 UNL     1       6.994  -1.573   0.490  1.00  0.00           H  
HETATM   95  H54 UNL     1      11.768  -1.160   2.225  1.00  0.00           H  
HETATM   96  H55 UNL     1      10.596  -0.734   0.879  1.00  0.00           H  
HETATM   97  H56 UNL     1      12.691   1.311   1.809  1.00  0.00           H  
HETATM   98  H57 UNL     1      11.442   1.386   0.514  1.00  0.00           H  
HETATM   99  H58 UNL     1      14.098  -1.139   1.397  1.00  0.00           H  
HETATM  100  H59 UNL     1      12.693  -1.980   0.560  1.00  0.00           H  
HETATM  101  H60 UNL     1      14.159  -1.551  -0.340  1.00  0.00           H  
HETATM  102  H61 UNL     1      12.347   0.743  -1.812  1.00  0.00           H  
HETATM  103  H62 UNL     1      12.745  -1.024  -1.696  1.00  0.00           H  
HETATM  104  H63 UNL     1      11.204  -0.463  -0.990  1.00  0.00           H  
HETATM  105  H64 UNL     1      14.987   0.507  -0.476  1.00  0.00           H  
HETATM  106  H65 UNL     1      14.223   1.545   0.821  1.00  0.00           H  
HETATM  107  H66 UNL     1      13.699   1.743  -0.884  1.00  0.00           H  
CONECT    1    2   42   43   44
CONECT    2    3   45   46
CONECT    3    4   47   48
CONECT    4    5   49   50
CONECT    5    6   51   52
CONECT    6    7   53   54
CONECT    7    8   55   56
CONECT    8    9   57   58
CONECT    9   10   59   60
CONECT   10   11   61   62
CONECT   11   12   63   64
CONECT   12   13   65   66
CONECT   13   14   67   68
CONECT   14   15   69   70
CONECT   15   16   71   72
CONECT   16   17   73   74
CONECT   17   18   75   76
CONECT   18   19   77   78
CONECT   19   20   79   80
CONECT   20   21   81   82
CONECT   21   22   83   84
CONECT   22   23   85   86
CONECT   23   24   87   88
CONECT   24   25   25   26
CONECT   26   27
CONECT   27   28   89   90
CONECT   28   29   30   91
CONECT   29   92
CONECT   30   31   93   94
CONECT   31   32
CONECT   32   33   33   34   35
CONECT   35   36
CONECT   36   37   95   96
CONECT   37   38   97   98
CONECT   38   39   40   41
CONECT   39   99  100  101
CONECT   40  102  103  104
CONECT   41  105  106  107
END

HMDB0010405
     RDKit          3D
LysoPC(24:0/0:0)
107106  0  0  0  0  0  0  0  0999 V2000
  -14.4580    0.2544    2.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3326    0.0218    1.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7217    0.8247    0.1300 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9289    0.8967   -1.1142 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5060    1.2797   -0.9328 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6989    0.0824   -0.4702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3300    0.5239   -0.0877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3765   -0.5365    0.2222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9579   -1.4290   -0.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5367   -0.5291   -2.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4203   -0.8819   -2.9661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1219   -0.7465   -2.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7439   -1.6614   -1.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7144   -0.8488   -0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6477   -0.3276   -1.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7068    0.6068   -0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7110    1.0644   -1.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1630   -0.1284   -1.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0011   -0.4943   -0.5905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0145    0.6036   -0.4983 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7213    0.6517    0.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2868   -0.6320    1.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0649   -0.1576    2.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2287    0.6205    1.9896 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8940    1.4586    2.6574 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5417    0.3889    0.7362 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3853    0.6859   -0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8031    0.3155    0.0005 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4991    1.2222    0.8362 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6513   -0.9053    1.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9469   -1.3514    1.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2948   -1.2785    2.8751 P   0  0  0  0  0  5  0  0  0  0  0  0
    8.1052   -0.8674    3.6654 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1271   -2.5217    3.4593 O   0  0  0  0  0  1  0  0  0  0  0  0
   10.3868    0.1711    2.7413 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2134   -0.3223    1.7111 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1266    0.6814    1.1227 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9666    0.0673    0.0863 N   0  0  0  0  0  4  0  0  0  0  0  0
   13.5038   -1.2092    0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2512   -0.1608   -1.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0709    0.9915   -0.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1658   -0.2468    3.2647 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4462    1.3758    2.4535 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3867   -0.0889    1.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2147   -1.0582    1.1754 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4456    0.4148    1.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9108    1.8850    0.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7491    0.4031   -0.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4747    1.5069   -1.8519 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9724   -0.1615   -1.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0906    1.6426   -1.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.3794    2.1286   -0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1641   -0.4778    0.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6810   -0.5888   -1.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9226    1.3220   -0.7470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4899    1.1038    0.9033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4065   -0.0915    0.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6933   -1.2065    1.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9014   -2.0274   -1.2545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3033   -2.1852   -0.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2203    0.4928   -1.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4017   -0.2005   -2.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3690   -0.1448   -3.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5143   -1.8893   -3.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1086    0.3486   -1.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2674   -0.7122   -2.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1079   -2.5023   -1.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4092   -2.1661   -0.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3538   -1.5596    0.5140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2675   -0.0168    0.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0495   -1.1485   -1.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0977    0.3485   -1.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2641    0.0693    0.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3074    1.4651   -0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2559    1.3932   -2.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1066    1.8518   -1.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8901    0.2900   -2.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3116   -0.9827   -2.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4833   -1.4679   -0.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4090   -0.6918    0.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7940    0.3922   -1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6512    1.6182   -0.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0832    1.0680    1.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5477    1.4183    0.6715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0446   -1.0593    0.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5396   -1.3832    1.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4064    0.5466    3.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3477   -0.9820    3.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3462    1.8188   -0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0112    0.2183   -1.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3931   -0.0620   -0.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9901    2.0570    0.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2903   -0.5460    1.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9939   -1.5735    0.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7682   -1.1603    2.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5955   -0.7340    0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6913    1.3109    1.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4422    1.3858    0.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0980   -1.1388    1.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6933   -1.9802    0.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1592   -1.5511   -0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3474    0.7432   -1.8121 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7454   -1.0238   -1.6959 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2040   -0.4627   -0.9904 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9867    0.5069   -0.4758 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2232    1.5454    0.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6993    1.7429   -0.8838 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  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  2  0
 32 34  1  0
 32 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 38 40  1  0
 38 41  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  2 46  1  0
  3 47  1  0
  3 48  1  0
  4 49  1  0
  4 50  1  0
  5 51  1  0
  5 52  1  0
  6 53  1  0
  6 54  1  0
  7 55  1  0
  7 56  1  0
  8 57  1  0
  8 58  1  0
  9 59  1  0
  9 60  1  0
 10 61  1  0
 10 62  1  0
 11 63  1  0
 11 64  1  0
 12 65  1  0
 12 66  1  0
 13 67  1  0
 13 68  1  0
 14 69  1  0
 14 70  1  0
 15 71  1  0
 15 72  1  0
 16 73  1  0
 16 74  1  0
 17 75  1  0
 17 76  1  0
 18 77  1  0
 18 78  1  0
 19 79  1  0
 19 80  1  0
 20 81  1  0
 20 82  1  0
 21 83  1  0
 21 84  1  0
 22 85  1  0
 22 86  1  0
 23 87  1  0
 23 88  1  0
 27 89  1  0
 27 90  1  0
 28 91  1  6
 29 92  1  0
 30 93  1  0
 30 94  1  0
 36 95  1  0
 36 96  1  0
 37 97  1  0
 37 98  1  0
 39 99  1  0
 39100  1  0
 39101  1  0
 40102  1  0
 40103  1  0
 40104  1  0
 41105  1  0
 41106  1  0
 41107  1  0
M  CHG  2  34  -1  38   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1-Lignoceroyl-glycero-3-phosphocholine	ChEBI
1-Lignoceroyl-GPC	ChEBI
1-Lignoceroyl-GPC (24:0)	ChEBI
GPC(24:0)	ChEBI
GPC(24:0/0:0)	ChEBI
LPC(24:0)	ChEBI
LPC(24:0/0:0)	ChEBI
LyPC(24:0)	ChEBI
LyPC(24:0/0:0)	ChEBI
LysoPC(24:0)	ChEBI
Lysophosphatidylcholine(24:0)	ChEBI
Lysophosphatidylcholine(24:0/0:0)	ChEBI
PC(24:0)	ChEBI
PC(24:0/0:0)	ChEBI
LysoPC a C24:0	HMDB
1-Tetracosanoyl-glycero-3-phosphocholine	HMDB
1-Lignoceroylglycerophosphocholine	HMDB
1-Tetracosanoylglycerophosphocholine	HMDB
LysoPC(24:0/0:0)	Lipid Annotator, HMDB, ChEBI

Chemical Formula

C₃₂H₆₆NO₇P

Average Molecular Weight

607.8427

Monoisotopic Molecular Weight

607.457689983

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C32H66NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-32(35)38-29-31(34)30-40-41(36,37)39-28-27-33(2,3)4/h31,34H,5-30H2,1-4H3/t31-/m1/s1

InChI Key

SKJMUADLQLZAGH-WJOKGBTCSA-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

1-O-acyl-sn-glycero-3-phosphocholine (CHEBI:86260 )
lysophosphatidylcholine 24:0 (CHEBI:86260 )
Monoacylglycerophosphocholines (LMGP01050057 )

Ontology

Disposition

Biological location

Cellular substructure

Extracellular

Non-excretory biofluid

Blood

Excreta

Feces
Urine

Physical Properties

State

Solid

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
Water Solubility	5.5e-05 g/L	ALOGPS
logP	4.24	ALOGPS
logP	4.75	ChemAxon
logS	-7.1	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	32	ChemAxon
Refractivity	179.08 m³·mol⁻¹	ChemAxon
Polarizability	75.23 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]+	240.063	30932474
DeepCCS	[M-H]-	236.611	30932474
DeepCCS	[M-2H]-	271.562	30932474
DeepCCS	[M+Na]+	247.853	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
LysoPC(24:0/0:0)	[H][C@@](O)(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C	3924.9	Standard polar	33892256
LysoPC(24:0/0:0)	[H][C@@](O)(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C	3753.4	Standard non polar	33892256
LysoPC(24:0/0:0)	[H][C@@](O)(COC(=O)CCCCCCCCCCCCCCCCCCCCCCC)COP([O-])(=O)OCC[N+](C)(C)C	4157.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
LysoPC(24:0/0:0),1TMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O[Si](C)(C)C	4083.2	Semi standard non polar	33892256
LysoPC(24:0/0:0),1TBDMS,isomer #1	CCCCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O[Si](C)(C)C(C)(C)C	4366.7	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 - LysoPC(24:0/0:0) GC-MS (Non-derivatized) - 70eV, Positive	splash10-00ea-5932020000-206da1ea4af3d1e0820c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LysoPC(24:0/0:0) GC-MS (1 TMS) - 70eV, Positive	splash10-0229-9403001000-110a69c48212616f5867	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LysoPC(24:0/0:0) GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-16	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - LysoPC(24:0/0:0) GC-MS ("LysoPC(24:0/0:0),1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-20	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - LysoPC(24:0/0:0) 10V, Positive-QTOF	splash10-000i-9123222000-d38c634f398a30d5c91d	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - LysoPC(24:0/0:0) 20V, Positive-QTOF	splash10-0zgr-9326310000-5184f12a25309308311a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - LysoPC(24:0/0:0) 40V, Positive-QTOF	splash10-0a5i-9004100000-f4eb5e28ab3b8a8dbbf4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - LysoPC(24:0/0:0) 10V, Negative-QTOF	splash10-066s-0009014000-16c097a225d08ecfbbb1	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - LysoPC(24:0/0:0) 20V, Negative-QTOF	splash10-014j-0009010000-45e3bdb6ed452e78a360	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - LysoPC(24:0/0:0) 40V, Negative-QTOF	splash10-016s-4109000000-9e9deae71743882e5fe6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - LysoPC(24:0/0:0) 10V, Negative-QTOF	splash10-0a4i-0001009000-c86e62867520a136ccbe	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - LysoPC(24:0/0:0) 20V, Negative-QTOF	splash10-014i-1009000000-12526482252d89793653	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - LysoPC(24:0/0:0) 40V, Negative-QTOF	splash10-014i-0009000000-74b62f28fc1b27c8453f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - LysoPC(24:0/0:0) 10V, Negative-QTOF	splash10-0006-0000019000-0866cbbd07c821fe70b4	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - LysoPC(24:0/0:0) 20V, Negative-QTOF	splash10-014l-0009007000-9f92425084a1f05a316a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - LysoPC(24:0/0:0) 40V, Negative-QTOF	splash10-014i-0039003000-9371d5329b0aa042ef1d	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - LysoPC(24:0/0:0) 10V, Positive-QTOF	splash10-001i-0000019000-cda204e10aa6471ce0ba	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - LysoPC(24:0/0:0) 20V, Positive-QTOF	splash10-00e9-0000196000-656bf92686405dd0c197	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - LysoPC(24:0/0:0) 40V, Positive-QTOF	splash10-0fdk-1600971000-416c688bd70d19cf36cf	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - LysoPC(24:0/0:0) 10V, Positive-QTOF	splash10-03di-0000019000-b33c70e309bff4d698ea	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - LysoPC(24:0/0:0) 20V, Positive-QTOF	splash10-0di0-0000299000-c0910df895ea316dd76c	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - LysoPC(24:0/0:0) 40V, Positive-QTOF	splash10-0ke9-0300940000-d85208b14683e43a6b10	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - LysoPC(24:0/0:0) 10V, Positive-QTOF	splash10-0a4l-0100069000-f827392299ef34f04402	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - LysoPC(24:0/0:0) 20V, Positive-QTOF	splash10-053r-0900015000-4fd09fc4fb4711fbe4ea	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - LysoPC(24:0/0:0) 40V, Positive-QTOF	splash10-0f8c-0910030000-631836d0a10a5e4c3205	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Blood
Feces
Urine

Tissue Locations

All Tissues

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	0.38 (0.11-2.54) uM	Adolescent (13-18 years old)	Both	Normal	28959601	details
Blood	Detected and Quantified	0.19 uM	Adult (>18 years old)	Both	Normal	21359215	details
Blood	Detected and Quantified	0.07 +/- 0.35 uM	Adult (>18 years old)	Both	Normal	21359215	details
Blood	Detected and Quantified	0.070-0.420 uM	Adult (>18 years old)	Both	Normal	Molecular You	details
Blood	Detected and Quantified	0.703 +/- 0.352 uM	Adult (>18 years old)	Both	Normal	18953024	details
Blood	Detected and Quantified	0.16 +/- 0.04 uM	Adult (>18 years old)	Both	Normal	28278231	details
Feces	Detected and Quantified	0.3 +/- 0.22 nmol/g wet feces	Adult (>18 years old)	Both	Normal	27624970	details
Feces	Detected and Quantified	0.35 +/- 0.17 nmol/g wet feces	Adult (>18 years old)	Both	Normal	27624970	details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	27543620	details
Urine	Detected and Quantified	0.0-0.05 umol/mmol creatinine	Newborn (0-30 days old)	Both	Normal	32340350	details
Urine	Detected and Quantified	0.02 +/- 0.01 umol/mmol creatinine	Newborn (0-30 days old)	Female	Normal	32340350	details
Urine	Detected and Quantified	0.02 +/- 0.01 umol/mmol creatinine	Newborn (0-30 days old)	Male	Normal	32340350	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	0.43 (0.29-1.02) uM	Adolescent (13-18 years old)	Both	Pain or fever	28959601	details
Blood	Detected and Quantified	0.28 (0.16-0.47) uM	Adolescent (13-18 years old)	Both	Acetaminophen overdose	28959601	details

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

FDB027556

KNApSAcK ID

Not Available

Chemspider ID

24766539

KEGG Compound ID

C04230

BioCyc ID

PHOSPHATIDYLCHOLINE

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24779481

PDB ID

Not Available

ChEBI ID

86260

Food Biomarker Ontology

Not Available

VMH ID

PCHOLN24_HS

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Only showing the first 10 proteins. There are 25 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details

1. Acyl-protein thioesterase 1

General function:: Involved in hydrolase activity
Specific function:: Hydrolyzes fatty acids from S-acylated cysteine residues in proteins such as trimeric G alpha proteins or HRAS. Has depalmitoylating activity and also low lysophospholipase activity.
Gene Name:: LYPLA1
Uniprot ID:: O75608
Molecular weight:: 24669.355

Enzyme Details

2. Group XV phospholipase A2

General function:: Involved in phosphatidylcholine-sterol O-acyltransferase activity
Specific function:: Has transacylase and calcium-independent phospholipase A2 activity. Catalyzes the formation of 1-O-acyl-N-acetylsphingosine and the concomitant release of a lyso-phospholipid (By similarity). May have weak lysophospholipase activity.
Gene Name:: PLA2G15
Uniprot ID:: Q8NCC3
Molecular weight:: Not Available

Enzyme Details

3. Calcium-dependent phospholipase A2

General function:: Involved in phospholipase A2 activity
Specific function:: PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. This isozyme hydrolyzes more efficiently L-alpha-1-palmitoyl-2-oleoyl phosphatidylcholine than L-alpha-1-palmitoyl-2-arachidonyl phosphatidylcholine, L-alpha-1-palmitoyl-2-arachidonyl phosphatidylethanolamine, or L-alpha-1-stearoyl-2-arachidonyl phosphatidylinositol. May be involved in the production of lung surfactant, the remodeling or regulation of cardiac muscle.
Gene Name:: PLA2G5
Uniprot ID:: P39877
Molecular weight:: 15674.065

Enzyme Details

4. Group IIF secretory phospholipase A2

General function:: Involved in phospholipase A2 activity
Specific function:: PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. Hydrolyzes phosphatidylglycerol versus phosphatidylcholine with a 15-fold preference.
Gene Name:: PLA2G2F
Uniprot ID:: Q9BZM2
Molecular weight:: 23256.29

Enzyme Details

5. Cytosolic phospholipase A2

General function:: Involved in metabolic process
Specific function:: Selectively hydrolyzes arachidonyl phospholipids in the sn-2 position releasing arachidonic acid. Together with its lysophospholipid activity, it is implicated in the initiation of the inflammatory response.
Gene Name:: PLA2G4A
Uniprot ID:: P47712
Molecular weight:: 85210.19

Enzyme Details

6. Phospholipase A2

General function:: Involved in phospholipase A2 activity
Specific function:: PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides.
Gene Name:: PLA2G1B
Uniprot ID:: P04054
Molecular weight:: 16359.535

Enzyme Details

7. Group XIIB secretory phospholipase A2-like protein

General function:: Involved in phospholipase A2 activity
Specific function:: Not known; does not seem to have catalytic activity.
Gene Name:: PLA2G12B
Uniprot ID:: Q9BX93
Molecular weight:: Not Available

Enzyme Details

8. Group 10 secretory phospholipase A2

General function:: Involved in phospholipase A2 activity
Specific function:: PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. Has a powerful potency for releasing arachidonic acid from cell membrane phospholipids. Prefers phosphatidylethanolamine and phosphatidylcholine liposomes to those of phosphatidylserine.
Gene Name:: PLA2G10
Uniprot ID:: O15496
Molecular weight:: 18153.04

Enzyme Details

9. Group IIE secretory phospholipase A2

General function:: Involved in phospholipase A2 activity
Specific function:: PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. Has a preference for arachidonic-containing phospholipids.
Gene Name:: PLA2G2E
Uniprot ID:: Q9NZK7
Molecular weight:: 15988.525

Enzyme Details

10. Acyl-protein thioesterase 2

General function:: Involved in hydrolase activity
Specific function:: May hydrolyze fatty acids from S-acylated cysteine residues in proteins such as trimeric G alpha proteins or HRAS. Has lysophospholipase activity (By similarity). Deacylates GAP43.
Gene Name:: LYPLA2
Uniprot ID:: O95372
Molecular weight:: 24736.71

Only showing the first 10 proteins. There are 25 proteins in total.

Show all enzymes and transporters

Showing metabocard for LysoPC(24:0/0:0) (HMDB0010405)

MOL for HMDB0010405 (LysoPC(24:0/0:0))

3D MOL for HMDB0010405 (LysoPC(24:0/0:0))

3D SDF for HMDB0010405 (LysoPC(24:0/0:0))

3D-SDF for HMDB0010405 (LysoPC(24:0/0:0))

PDB for HMDB0010405 (LysoPC(24:0/0:0))

3D PDB for HMDB0010405 (LysoPC(24:0/0:0))

SMILES for HMDB0010405 (LysoPC(24:0/0:0))

INCHI for HMDB0010405 (LysoPC(24:0/0:0))

Structure for HMDB0010405 (LysoPC(24:0/0:0))

3D Structure for HMDB0010405 (LysoPC(24:0/0:0))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes