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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (77)transporters (1) Show 78 proteins XML

enzymes (77)transporters (1) Show 78 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2008-09-12 01:37:07 UTC

Update Date

2022-11-30 19:03:12 UTC

HMDB ID

HMDB0008443

Secondary Accession Numbers

HMDB08443

Metabolite Identification

Common Name

PC(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z))

Description

PC(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z)) is a phosphatidylcholine (PC or GPCho). It is a glycerophospholipid in which a phosphorylcholine moiety occupies a glycerol substitution site. As is the case with diacylglycerols, glycerophosphocholines can have many different combinations of fatty acids of varying lengths and saturation attached at the C-1 and C-2 positions. Fatty acids containing 16, 18 and 20 carbons are the most common. PC(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z)), in particular, consists of two chains of arachidonic acid at the C-1 and C-2 positions. The arachidonic acid moieties are derived from animal fats and eggs. Phospholipids, are ubiquitous in nature and are key components of the lipid bilayer of cells, as well as being involved in metabolism and signaling.While most phospholipids have a saturated fatty acid on C-1 and an unsaturated fatty acid on C-2 of the glycerol backbone, the fatty acid distribution at the C-1 and C-2 positions of glycerol within phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. PCs can be synthesized via three different routes. In one route, choline is activated first by phosphorylation and then by coupling to CDP prior to attachment to phosphatidic acid. PCs can also synthesized by the addition of choline to CDP-activated 1,2-diacylglycerol. A third route to PC synthesis involves the conversion of either PS or PE to PC.

Structure

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


  Mrv0541 02231222262D          

 59 58  0  0  1  0            999 V2000
   23.4587   -7.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7534   -7.6507    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.0482   -7.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1638   -7.6507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3431   -7.6507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7534   -8.4650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.8690   -7.2436    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.2762   -7.9487    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   24.4619   -6.5383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.5742   -6.8364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2794   -7.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9846   -6.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6898   -7.2436    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   27.2826   -7.9487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3424   -6.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3950   -7.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0533   -7.6541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7676   -7.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4823   -7.6537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1966   -7.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9112   -7.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6256   -7.2405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3402   -7.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0546   -7.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7692   -7.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4836   -7.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1982   -7.6523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9125   -7.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6272   -7.2423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3415   -7.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0561   -7.2428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7705   -7.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4851   -7.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1995   -7.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9141   -7.6511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6285   -7.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6283   -6.4134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4636   -8.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1780   -8.8743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8926   -8.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6070   -8.8747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3216   -8.4624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0360   -8.8752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7506   -8.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4649   -8.4611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1796   -8.8734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8939   -8.8756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6085   -8.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3229   -8.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0375   -8.8733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7519   -8.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4665   -8.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1808   -8.8764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8955   -8.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6099   -8.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3245   -8.4645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0388   -8.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0386   -9.7023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5426   -8.4761    0.0000 H   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
  2  6  1  6  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 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
 13 15  1  0  0  0  0
 13 16  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  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 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  5  1  0  0  0  0
 36 37  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57  6  1  0  0  0  0
 57 58  2  0  0  0  0
  2 59  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END

HMDB0008443
     RDKit          3D
PC(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z))
138137  0  0  0  0  0  0  0  0999 V2000
    8.5947    1.5011   -6.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3977    2.3355   -6.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0810    1.9222   -4.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9073    2.6822   -4.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7275    2.1388   -2.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6331    2.7767   -2.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5696    2.2260   -1.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1978    0.8349   -1.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0477   -0.2136   -2.2452 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7142   -0.9502   -3.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4555   -0.8055   -4.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7492   -2.1021   -3.9900 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5578   -2.2696   -3.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2388   -1.1347   -2.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5387   -1.4311   -1.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7409   -1.5122   -1.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9613   -1.3222   -1.8113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8503   -2.5534   -1.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2957   -3.0045   -0.4866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0964   -2.0290    0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3396   -2.0501    0.2351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4583   -1.0863    1.0489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1345   -0.1102    1.8417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0774    0.7627    2.5287 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2863    1.4492    1.4412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1167    2.2684    0.7121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2878    3.0936   -0.5101 P   0  0  0  0  0  5  0  0  0  0  0  0
   -1.8109    2.7488   -0.4640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4602    4.7355   -0.2237 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.8422    2.7212   -2.0522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0967    3.9068   -2.7275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5991    3.6583   -4.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6506    2.9268   -4.9369 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.5899    3.8142   -5.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0718    1.8004   -4.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3319    2.4473   -6.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2221   -0.0456    3.2541 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9628   -0.0469    4.6051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5838    0.7993    5.3010 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0025   -0.9976    5.1861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7796   -0.8533    6.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7391   -1.9061    7.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4037   -1.8631    8.4918 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7755   -1.6311    9.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9437   -1.3696    8.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5717   -0.0712    8.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6213    0.8696    7.5095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0740    0.7785    6.1676 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1374    0.9500    5.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4788    0.1247    4.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7894   -1.1623    4.0348 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7104   -2.3051    4.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9315   -3.1640    3.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2929   -3.0992    1.8760 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4470   -4.3282    1.5626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3453   -4.5399    2.5492 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5759   -5.7767    2.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5400   -5.9971    3.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7433    1.5604   -7.9017 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4277    0.4410   -6.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5351    1.8218   -6.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5566    2.1651   -7.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7074    3.3949   -6.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8499    0.8198   -4.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9805    1.9977   -4.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0026    2.5863   -4.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2189    3.7412   -4.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8341    1.0877   -3.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6895    2.4985   -2.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7388    3.9170   -2.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8304    2.9594   -1.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0787    0.5766   -0.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1108    0.6757   -2.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0171   -0.4908   -1.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4171   -1.7480   -3.6285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927   -0.6892   -5.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8891    0.0874   -3.9062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2475   -3.0275   -4.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1199   -3.3004   -3.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2258   -1.2271   -3.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2136   -0.1753   -3.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3014   -1.5931   -0.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8746   -1.7453    0.0313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5813   -0.5653   -1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9266   -0.8986   -2.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2834   -3.3849   -2.2888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7398   -2.3804   -2.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4665   -3.4185    0.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9679   -3.8943   -0.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8278    0.4890    1.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6888   -0.6675    2.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6273    1.5035    3.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4085    1.9810    1.8700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9172    0.6480    0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8955    4.5111   -2.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
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 58136  1  0
 58137  1  0
 58138  1  0
M  CHG  2  29  -1  33   1
M  END


  Mrv0541 02231222262D          

 59 58  0  0  1  0            999 V2000
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   25.2762   -7.9487    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   25.5742   -6.8364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.2794   -7.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9846   -6.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6898   -7.2436    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
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 36  5  1  0  0  0  0
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 56 57  1  0  0  0  0
 57  6  1  0  0  0  0
 57 58  2  0  0  0  0
  2 59  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
HMDB0008443

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C48H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,26-29,32-35,46H,6-13,18-19,24-25,30-31,36-45H2,1-5H3/b16-14-,17-15-,22-20-,23-21-,28-26-,29-27-,34-32-,35-33-/t46-/m1/s1

> <INCHI_KEY>
LZLVZIFMYXDKCN-QJWFYWCHSA-N

> <FORMULA>
C48H80NO8P

> <MOLECULAR_WEIGHT>
830.1245

> <EXACT_MASS>
829.562155053

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
96.81169648150026

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2,3-bis[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.67

> <JCHEM_LOGP>
8.774972445861588

> <ALOGPS_LOGS>
-7.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064465483

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744276955093055

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
261.6059000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
40

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.50e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diarachidonyl lecithin

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0008443
     RDKit          3D
PC(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z))
138137  0  0  0  0  0  0  0  0999 V2000
    8.5947    1.5011   -6.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3977    2.3355   -6.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0810    1.9222   -4.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9073    2.6822   -4.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5696    2.2260   -1.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  29  -1  33   1
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
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HETATM   38  C   UNK     0      15.799 -15.795   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      17.132 -16.565   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      18.466 -15.796   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      19.800 -16.566   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      21.134 -15.796   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      22.467 -16.567   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      23.801 -16.564   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      25.134 -15.794   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      26.469 -16.564   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      27.802 -16.568   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      29.136 -15.798   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      30.469 -16.569   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      31.803 -16.563   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      33.137 -15.793   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      34.471 -16.563   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      35.804 -16.569   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      37.138 -15.800   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      38.472 -16.570   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      39.806 -15.800   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      41.139 -16.571   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      41.139 -18.111   0.000  0.00  0.00           O+0
HETATM   59  H   UNK     0      43.946 -15.822   0.000  0.00  0.00           H+0
CONECT    1    2    4                                                       
CONECT    2    1    3    6   59                                             
CONECT    3    2    5                                                       
CONECT    4    1    7                                                       
CONECT    5    3   36                                                       
CONECT    6    2   57                                                       
CONECT    7    4    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
CONECT   17   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    5   37                                                  
CONECT   37   36                                                            
CONECT   38   39                                                            
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56    6   58                                                  
CONECT   58   57                                                            
CONECT   59    2                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  116    0
END

COMPND    HMDB0008443
HETATM    1  C1  UNL     1       8.595   1.501  -6.814  1.00  0.00           C  
HETATM    2  C2  UNL     1       7.398   2.335  -6.350  1.00  0.00           C  
HETATM    3  C3  UNL     1       7.081   1.922  -4.940  1.00  0.00           C  
HETATM    4  C4  UNL     1       5.907   2.682  -4.362  1.00  0.00           C  
HETATM    5  C5  UNL     1       5.728   2.139  -2.928  1.00  0.00           C  
HETATM    6  C6  UNL     1       4.633   2.777  -2.247  1.00  0.00           C  
HETATM    7  C7  UNL     1       3.570   2.226  -1.753  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.198   0.835  -1.745  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.048  -0.214  -2.245  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.714  -0.950  -3.290  1.00  0.00           C  
HETATM   11  C11 UNL     1       2.456  -0.806  -4.077  1.00  0.00           C  
HETATM   12  C12 UNL     1       1.749  -2.102  -3.990  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.558  -2.270  -3.504  1.00  0.00           C  
HETATM   14  C14 UNL     1      -0.239  -1.135  -2.969  1.00  0.00           C  
HETATM   15  C15 UNL     1      -0.539  -1.431  -1.540  1.00  0.00           C  
HETATM   16  C16 UNL     1      -1.741  -1.512  -1.046  1.00  0.00           C  
HETATM   17  C17 UNL     1      -2.961  -1.322  -1.811  1.00  0.00           C  
HETATM   18  C18 UNL     1      -3.850  -2.553  -1.832  1.00  0.00           C  
HETATM   19  C19 UNL     1      -4.296  -3.004  -0.487  1.00  0.00           C  
HETATM   20  C20 UNL     1      -5.096  -2.029   0.278  1.00  0.00           C  
HETATM   21  O1  UNL     1      -6.340  -2.050   0.235  1.00  0.00           O  
HETATM   22  O2  UNL     1      -4.458  -1.086   1.049  1.00  0.00           O  
HETATM   23  C21 UNL     1      -5.135  -0.110   1.842  1.00  0.00           C  
HETATM   24  C22 UNL     1      -4.077   0.763   2.529  1.00  0.00           C  
HETATM   25  C23 UNL     1      -3.286   1.449   1.441  1.00  0.00           C  
HETATM   26  O3  UNL     1      -4.117   2.268   0.712  1.00  0.00           O  
HETATM   27  P1  UNL     1      -3.288   3.094  -0.510  1.00  0.00           P  
HETATM   28  O4  UNL     1      -1.811   2.749  -0.464  1.00  0.00           O  
HETATM   29  O5  UNL     1      -3.460   4.736  -0.224  1.00  0.00           O1-
HETATM   30  O6  UNL     1      -3.842   2.721  -2.052  1.00  0.00           O  
HETATM   31  C24 UNL     1      -4.097   3.907  -2.728  1.00  0.00           C  
HETATM   32  C25 UNL     1      -4.599   3.658  -4.136  1.00  0.00           C  
HETATM   33  N1  UNL     1      -3.651   2.927  -4.937  1.00  0.00           N1+
HETATM   34  C26 UNL     1      -2.590   3.814  -5.401  1.00  0.00           C  
HETATM   35  C27 UNL     1      -3.072   1.800  -4.269  1.00  0.00           C  
HETATM   36  C28 UNL     1      -4.332   2.447  -6.130  1.00  0.00           C  
HETATM   37  O7  UNL     1      -3.222  -0.046   3.254  1.00  0.00           O  
HETATM   38  C29 UNL     1      -2.963  -0.047   4.605  1.00  0.00           C  
HETATM   39  O8  UNL     1      -3.584   0.799   5.301  1.00  0.00           O  
HETATM   40  C30 UNL     1      -2.003  -0.998   5.186  1.00  0.00           C  
HETATM   41  C31 UNL     1      -1.780  -0.853   6.662  1.00  0.00           C  
HETATM   42  C32 UNL     1      -0.739  -1.906   7.080  1.00  0.00           C  
HETATM   43  C33 UNL     1      -0.404  -1.863   8.492  1.00  0.00           C  
HETATM   44  C34 UNL     1       0.776  -1.631   9.022  1.00  0.00           C  
HETATM   45  C35 UNL     1       1.944  -1.370   8.132  1.00  0.00           C  
HETATM   46  C36 UNL     1       2.572  -0.071   8.398  1.00  0.00           C  
HETATM   47  C37 UNL     1       2.621   0.870   7.510  1.00  0.00           C  
HETATM   48  C38 UNL     1       2.074   0.778   6.168  1.00  0.00           C  
HETATM   49  C39 UNL     1       3.137   0.950   5.155  1.00  0.00           C  
HETATM   50  C40 UNL     1       3.479   0.125   4.211  1.00  0.00           C  
HETATM   51  C41 UNL     1       2.789  -1.162   4.035  1.00  0.00           C  
HETATM   52  C42 UNL     1       3.710  -2.305   4.148  1.00  0.00           C  
HETATM   53  C43 UNL     1       3.931  -3.164   3.191  1.00  0.00           C  
HETATM   54  C44 UNL     1       3.293  -3.099   1.876  1.00  0.00           C  
HETATM   55  C45 UNL     1       2.447  -4.328   1.563  1.00  0.00           C  
HETATM   56  C46 UNL     1       1.345  -4.540   2.549  1.00  0.00           C  
HETATM   57  C47 UNL     1       0.576  -5.777   2.112  1.00  0.00           C  
HETATM   58  C48 UNL     1      -0.540  -5.997   3.095  1.00  0.00           C  
HETATM   59  H1  UNL     1       8.743   1.560  -7.902  1.00  0.00           H  
HETATM   60  H2  UNL     1       8.428   0.441  -6.499  1.00  0.00           H  
HETATM   61  H3  UNL     1       9.535   1.822  -6.335  1.00  0.00           H  
HETATM   62  H4  UNL     1       6.557   2.165  -7.025  1.00  0.00           H  
HETATM   63  H5  UNL     1       7.707   3.395  -6.353  1.00  0.00           H  
HETATM   64  H6  UNL     1       6.850   0.820  -4.980  1.00  0.00           H  
HETATM   65  H7  UNL     1       7.980   1.998  -4.302  1.00  0.00           H  
HETATM   66  H8  UNL     1       5.003   2.586  -4.957  1.00  0.00           H  
HETATM   67  H9  UNL     1       6.219   3.741  -4.257  1.00  0.00           H  
HETATM   68  H10 UNL     1       5.834   1.088  -3.011  1.00  0.00           H  
HETATM   69  H11 UNL     1       6.690   2.499  -2.422  1.00  0.00           H  
HETATM   70  H12 UNL     1       4.739   3.917  -2.142  1.00  0.00           H  
HETATM   71  H13 UNL     1       2.830   2.959  -1.253  1.00  0.00           H  
HETATM   72  H14 UNL     1       3.079   0.577  -0.606  1.00  0.00           H  
HETATM   73  H15 UNL     1       2.111   0.676  -2.053  1.00  0.00           H  
HETATM   74  H16 UNL     1       5.017  -0.491  -1.743  1.00  0.00           H  
HETATM   75  H17 UNL     1       4.417  -1.748  -3.628  1.00  0.00           H  
HETATM   76  H18 UNL     1       2.793  -0.689  -5.183  1.00  0.00           H  
HETATM   77  H19 UNL     1       1.889   0.087  -3.906  1.00  0.00           H  
HETATM   78  H20 UNL     1       2.248  -3.028  -4.362  1.00  0.00           H  
HETATM   79  H21 UNL     1       0.120  -3.300  -3.488  1.00  0.00           H  
HETATM   80  H22 UNL     1      -1.226  -1.227  -3.529  1.00  0.00           H  
HETATM   81  H23 UNL     1       0.214  -0.175  -3.126  1.00  0.00           H  
HETATM   82  H24 UNL     1       0.301  -1.593  -0.840  1.00  0.00           H  
HETATM   83  H25 UNL     1      -1.875  -1.745   0.031  1.00  0.00           H  
HETATM   84  H26 UNL     1      -3.581  -0.565  -1.204  1.00  0.00           H  
HETATM   85  H27 UNL     1      -2.927  -0.899  -2.796  1.00  0.00           H  
HETATM   86  H28 UNL     1      -3.283  -3.385  -2.289  1.00  0.00           H  
HETATM   87  H29 UNL     1      -4.740  -2.380  -2.457  1.00  0.00           H  
HETATM   88  H30 UNL     1      -3.467  -3.418   0.135  1.00  0.00           H  
HETATM   89  H31 UNL     1      -4.968  -3.894  -0.663  1.00  0.00           H  
HETATM   90  H32 UNL     1      -5.828   0.489   1.251  1.00  0.00           H  
HETATM   91  H33 UNL     1      -5.689  -0.667   2.625  1.00  0.00           H  
HETATM   92  H34 UNL     1      -4.627   1.503   3.158  1.00  0.00           H  
HETATM   93  H35 UNL     1      -2.408   1.981   1.870  1.00  0.00           H  
HETATM   94  H36 UNL     1      -2.917   0.648   0.763  1.00  0.00           H  
HETATM   95  H37 UNL     1      -4.895   4.511  -2.221  1.00  0.00           H  
HETATM   96  H38 UNL     1      -3.178   4.508  -2.719  1.00  0.00           H  
HETATM   97  H39 UNL     1      -5.592   3.152  -4.094  1.00  0.00           H  
HETATM   98  H40 UNL     1      -4.774   4.624  -4.663  1.00  0.00           H  
HETATM   99  H41 UNL     1      -2.233   4.422  -4.543  1.00  0.00           H  
HETATM  100  H42 UNL     1      -1.786   3.191  -5.809  1.00  0.00           H  
HETATM  101  H43 UNL     1      -3.000   4.422  -6.210  1.00  0.00           H  
HETATM  102  H44 UNL     1      -2.601   1.160  -5.070  1.00  0.00           H  
HETATM  103  H45 UNL     1      -3.835   1.169  -3.790  1.00  0.00           H  
HETATM  104  H46 UNL     1      -2.222   2.072  -3.597  1.00  0.00           H  
HETATM  105  H47 UNL     1      -3.678   1.723  -6.664  1.00  0.00           H  
HETATM  106  H48 UNL     1      -5.305   2.033  -5.835  1.00  0.00           H  
HETATM  107  H49 UNL     1      -4.530   3.280  -6.856  1.00  0.00           H  
HETATM  108  H50 UNL     1      -0.995  -0.923   4.698  1.00  0.00           H  
HETATM  109  H51 UNL     1      -2.360  -2.022   4.934  1.00  0.00           H  
HETATM  110  H52 UNL     1      -2.725  -1.141   7.161  1.00  0.00           H  
HETATM  111  H53 UNL     1      -1.525   0.153   6.983  1.00  0.00           H  
HETATM  112  H54 UNL     1      -1.320  -2.884   6.933  1.00  0.00           H  
HETATM  113  H55 UNL     1       0.064  -1.978   6.353  1.00  0.00           H  
HETATM  114  H56 UNL     1      -1.230  -2.047   9.204  1.00  0.00           H  
HETATM  115  H57 UNL     1       0.965  -1.616  10.091  1.00  0.00           H  
HETATM  116  H58 UNL     1       1.808  -1.616   7.090  1.00  0.00           H  
HETATM  117  H59 UNL     1       2.714  -2.140   8.494  1.00  0.00           H  
HETATM  118  H60 UNL     1       3.012   0.078   9.411  1.00  0.00           H  
HETATM  119  H61 UNL     1       3.112   1.822   7.776  1.00  0.00           H  
HETATM  120  H62 UNL     1       1.341   0.007   5.994  1.00  0.00           H  
HETATM  121  H63 UNL     1       1.449   1.750   6.049  1.00  0.00           H  
HETATM  122  H64 UNL     1       3.723   1.898   5.197  1.00  0.00           H  
HETATM  123  H65 UNL     1       4.302   0.380   3.518  1.00  0.00           H  
HETATM  124  H66 UNL     1       2.295  -1.184   3.045  1.00  0.00           H  
HETATM  125  H67 UNL     1       1.930  -1.262   4.747  1.00  0.00           H  
HETATM  126  H68 UNL     1       4.240  -2.432   5.112  1.00  0.00           H  
HETATM  127  H69 UNL     1       4.650  -3.973   3.421  1.00  0.00           H  
HETATM  128  H70 UNL     1       4.177  -3.128   1.129  1.00  0.00           H  
HETATM  129  H71 UNL     1       2.782  -2.194   1.620  1.00  0.00           H  
HETATM  130  H72 UNL     1       1.969  -4.225   0.559  1.00  0.00           H  
HETATM  131  H73 UNL     1       3.142  -5.186   1.484  1.00  0.00           H  
HETATM  132  H74 UNL     1       1.713  -4.673   3.591  1.00  0.00           H  
HETATM  133  H75 UNL     1       0.631  -3.697   2.579  1.00  0.00           H  
HETATM  134  H76 UNL     1       0.200  -5.599   1.082  1.00  0.00           H  
HETATM  135  H77 UNL     1       1.296  -6.622   2.079  1.00  0.00           H  
HETATM  136  H78 UNL     1      -1.194  -6.802   2.687  1.00  0.00           H  
HETATM  137  H79 UNL     1      -1.087  -5.019   3.173  1.00  0.00           H  
HETATM  138  H80 UNL     1      -0.109  -6.234   4.079  1.00  0.00           H  
CONECT    1    2   59   60   61
CONECT    2    3   62   63
CONECT    3    4   64   65
CONECT    4    5   66   67
CONECT    5    6   68   69
CONECT    6    7    7   70
CONECT    7    8   71
CONECT    8    9   72   73
CONECT    9   10   10   74
CONECT   10   11   75
CONECT   11   12   76   77
CONECT   12   13   13   78
CONECT   13   14   79
CONECT   14   15   80   81
CONECT   15   16   16   82
CONECT   16   17   83
CONECT   17   18   84   85
CONECT   18   19   86   87
CONECT   19   20   88   89
CONECT   20   21   21   22
CONECT   22   23
CONECT   23   24   90   91
CONECT   24   25   37   92
CONECT   25   26   93   94
CONECT   26   27
CONECT   27   28   28   29   30
CONECT   30   31
CONECT   31   32   95   96
CONECT   32   33   97   98
CONECT   33   34   35   36
CONECT   34   99  100  101
CONECT   35  102  103  104
CONECT   36  105  106  107
CONECT   37   38
CONECT   38   39   39   40
CONECT   40   41  108  109
CONECT   41   42  110  111
CONECT   42   43  112  113
CONECT   43   44   44  114
CONECT   44   45  115
CONECT   45   46  116  117
CONECT   46   47   47  118
CONECT   47   48  119
CONECT   48   49  120  121
CONECT   49   50   50  122
CONECT   50   51  123
CONECT   51   52  124  125
CONECT   52   53   53  126
CONECT   53   54  127
CONECT   54   55  128  129
CONECT   55   56  130  131
CONECT   56   57  132  133
CONECT   57   58  134  135
CONECT   58  136  137  138
END

HMDB0008443
     RDKit          3D
PC(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z))
138137  0  0  0  0  0  0  0  0999 V2000
    8.5947    1.5011   -6.8139 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3977    2.3355   -6.3504 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0810    1.9222   -4.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9073    2.6822   -4.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7275    2.1388   -2.9285 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6331    2.7767   -2.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  29  -1  33   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,2-Di-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine	ChEBI
1,2-Diarachidonoyl-glycero-3-phosphocholine	ChEBI
1,2-Diarachidonoyl-sn-glycero-3-phosphocholine	ChEBI
1,2-Diarachidonyl-L-alpha-glycerophosphorylcholine	ChEBI
1,2-Diarachidonylphosphatidylcholine	ChEBI
1,2-Diarachidyl-3-phosphatidylcholine	ChEBI
DAPC	ChEBI
Diarachidonoylphosphatidylcholine	ChEBI
Diarachidonyl lecithin	ChEBI
Diarachidonyl phosphatidylcholine	ChEBI
PC(20:4/20:4)	ChEBI
1,2-Diarachidonyl-L-a-glycerophosphorylcholine	Generator
1,2-Diarachidonyl-L-α-glycerophosphorylcholine	Generator
1,2-Diradyl-3-phosphatidylcholine	HMDB
PC(40:8)	HMDB
Phosphatidylcholine(20:4/20:4)	HMDB
Phosphatidylcholine(40:8)	HMDB
Lecithin	HMDB
GPCho(20:4/20:4)	HMDB
GPCho(40:8)	HMDB
1,2-Di(5Z,8Z,11Z,14Z-eicosatetraenoyl)-rac-glycero-3-phosphocholine	HMDB
1,2-Diarachidonoyl-rac-glycero-3-phosphocholine	HMDB
PC(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z))	Lipid Annotator

Chemical Formula

C₄₈H₈₀NO₈P

Average Molecular Weight

830.1245

Monoisotopic Molecular Weight

829.562155053

IUPAC Name

(2-{[(2R)-2,3-bis[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

Traditional Name

diarachidonyl lecithin

CAS Registry Number

Not Available

SMILES

CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC

InChI Identifier

InChI=1S/C48H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h14-17,20-23,26-29,32-35,46H,6-13,18-19,24-25,30-31,36-45H2,1-5H3/b16-14-,17-15-,22-20-,23-21-,28-26-,29-27-,34-32-,35-33-/t46-/m1/s1

InChI Key

LZLVZIFMYXDKCN-QJWFYWCHSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phosphatidylcholines. These are glycerophosphocholines in which the two free -OH are attached to one fatty acid each through an ester linkage.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphocholines

Direct Parent

Phosphatidylcholines

Alternative Parents

Substituents

Diacylglycero-3-phosphocholine
Phosphocholine
Fatty acid ester
Dialkyl phosphate
Dicarboxylic acid or derivatives
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Fatty acyl
Quaternary ammonium salt
Tetraalkylammonium salt
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Amine
Organic salt
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

1,2-diacyl-sn-glycero-3-phosphocholine (CHEBI:60657 )
Diacylglycerophosphocholines (LMGP01011052 )

Ontology

Not Available

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	3.5e-05 g/L	ALOGPS
logP	5.67	ALOGPS
logP	8.77	ChemAxon
logS	-7.4	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	111.19 Å²	ChemAxon
Rotatable Bond Count	40	ChemAxon
Refractivity	261.61 m³·mol⁻¹	ChemAxon
Polarizability	96.81 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]+	272.227	30932474
DeepCCS	[M-H]-	270.369	30932474
DeepCCS	[M-2H]-	304.4	30932474
DeepCCS	[M+Na]+	278.415	30932474
AllCCS	[M+H]+	298.6	32859911
AllCCS	[M+H-H2O]+	298.5	32859911
AllCCS	[M+NH4]+	298.7	32859911
AllCCS	[M+Na]+	298.7	32859911
AllCCS	[M-H]-	284.4	32859911
AllCCS	[M+Na-2H]-	289.8	32859911
AllCCS	[M+HCOO]-	295.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	4.19 minutes	32390414
Predicted by Siyang on May 30, 2022	42.9879 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	1.91 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	68.5 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	6134.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	514.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	395.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	390.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1350.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	2291.7 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	1140.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	271.2 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	4636.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	1409.9 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	3785.2 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	1448.3 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	914.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	286.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	620.3 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	12.6 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
PC(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z))	CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC	6086.2	Standard polar	33892256
PC(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z))	CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC	4719.0	Standard non polar	33892256
PC(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z))	CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC	5502.4	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 - PC(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z)) GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-13	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 - PC(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z)) 10V, Positive-QTOF	splash10-001i-0000000090-6b9fc011848cc9c89204	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PC(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z)) 20V, Positive-QTOF	splash10-001i-0600000090-2474fb0095b51b5e823c	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PC(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z)) 40V, Positive-QTOF	splash10-001i-1900021120-30b28ce182d3bfa88618	2017-10-04	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PC(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z)) 10V, Positive-QTOF	splash10-000i-0000000090-1023bafff7fb8b4a46bf	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PC(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z)) 20V, Positive-QTOF	splash10-000i-0000000190-4a5c55b4ef6aa69ab843	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PC(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z)) 40V, Positive-QTOF	splash10-0udi-0200249220-3e420ddb8f3c8ca82ebb	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PC(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z)) 10V, Positive-QTOF	splash10-001i-0000000090-1057516eaf51445afea3	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PC(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z)) 20V, Positive-QTOF	splash10-001i-0600000090-4e0b1f0b79372e5fc6ff	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PC(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z)) 40V, Positive-QTOF	splash10-001i-1900021120-f5d410d0c1a5a7185826	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PC(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z)) 10V, Negative-QTOF	splash10-004i-0000000090-fa2bf6c3c89cea47a840	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PC(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z)) 20V, Negative-QTOF	splash10-0fb9-0019003370-d8343fee5bbc7220870d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PC(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z)) 40V, Negative-QTOF	splash10-0udi-5159000000-e5e506b5c3be8c4eb282	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PC(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z)) 10V, Negative-QTOF	splash10-03di-0000000090-f258085e9de304c2430e	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PC(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z)) 20V, Negative-QTOF	splash10-03di-0001000090-dfd14407121a66f239c0	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PC(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z)) 40V, Negative-QTOF	splash10-0xr0-0009000090-55d3d9096b601785849d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PC(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z)) 10V, Positive-QTOF	splash10-0udi-0000000090-cb15d5da1da59dd58588	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PC(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z)) 20V, Positive-QTOF	splash10-0udi-0000000190-ee3451433bac9c082aa2	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PC(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z)) 40V, Positive-QTOF	splash10-014k-0900139110-925d5702488a0492b2ad	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	2022-08-20	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

All Tissues

Pathways

Name	SMPDB/PathBank	KEGG
Phosphatidylcholine Biosynthesis PC(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z))		Not Available
Phosphatidylethanolamine Biosynthesis PE(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z))		Not Available

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Predicted Concentrations

Biospecimen	Value	Original age	Original sex	Original condition	Comments
Blood	17.955 +/- 2.667 uM	Adult (>18 years old)	Both	Normal (Most Probable)	Calculated using MetaboAnalyst
Blood	167.500 +/- 4.856 uM	Adult (>18 years old)	Both	Normal (Upper Limit)	Calculated using MetaboAnalyst

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

FDB025633

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24779076

PDB ID

Not Available

ChEBI ID

60657

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

Not Available

Only showing the first 10 proteins. There are 78 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

Transporters

Enzyme Details

1. Multidrug resistance protein 3

General function:: Involved in ATP binding
Specific function:: Mediates ATP-dependent export of organic anions and drugs from the cytoplasm. Hydrolyzes ATP with low efficiency. Human MDR3 is not capable of conferring drug resistance. Mediates the translocation of phosphatidylcholine across the canalicular membrane of the hepatocyte
Gene Name:: ABCB4
Uniprot ID:: P21439
Molecular weight:: 141521.8

Only showing the first 10 proteins. There are 78 proteins in total.

Show all enzymes and transporters

Showing metabocard for PC(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z)) (HMDB0008443)

MOL for HMDB0008443 (PC(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z)))

3D MOL for HMDB0008443 (PC(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z)))

3D SDF for HMDB0008443 (PC(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z)))

3D-SDF for HMDB0008443 (PC(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z)))

PDB for HMDB0008443 (PC(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z)))

3D PDB for HMDB0008443 (PC(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z)))

SMILES for HMDB0008443 (PC(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z)))

INCHI for HMDB0008443 (PC(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z)))

Structure for HMDB0008443 (PC(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z)))

3D Structure for HMDB0008443 (PC(20:4(5Z,8Z,11Z,14Z)/20:4(5Z,8Z,11Z,14Z)))

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

Transporters