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Showing metabocard for PC(P-18:0/18:1(11Z)) (HMDB0011242)

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enzymes (71)transporters (1) Show 72 proteins
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2008-12-10 02:06:11 UTC
Update Date2022-03-07 02:51:04 UTC
HMDB IDHMDB0011242
Secondary Accession Numbers
  • HMDB11242
Metabolite Identification
Common NamePC(P-18:0/18:1(11Z))
DescriptionPC(P-18:0/18:1(11Z)) 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(P-18:0/18:1(11Z)), in particular, consists of one chain of plasmalogen 18:0 at the C-1 position and one chain of vaccenic acid at the C-2 position. The plasmalogen 18:0 moiety is derived from animal fats, liver and kidney, while the vaccenic acid moiety is derived from butter fat and animal fat. 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. Plasmalogens are glycerol ether phospholipids. They are of two types, alkyl ether (-O-CH2-) and alkenyl ether (-O-CH=CH-). Dihydroxyacetone phosphate (DHAP) serves as the glycerol precursor for the synthesis of plasmalogens. Three major classes of plasmalogens have been identified: choline, ethanolamine and serine derivatives. Ethanolamine plasmalogen is prevalent in myelin. Choline plasmalogen is abundant in cardiac tissue. Usually, the highest proportion of the plasmalogen form is in the ethanolamine class with rather less in choline, and commonly little or none in other phospholipids such as phosphatidylinositol. In choline plasmalogens of most tissues, a higher proportion is often of the O-alkyl rather than the O-alkenyl form, but the reverse tends to be true in heart lipids. In animal tissues, the alkyl and alkenyl moieties in both non-polar and phospholipids tend to be rather simple in composition with 16:0, 18:0 and 18:1 (double bond in position 9) predominating. Ether analogues of triacylglycerols, i.e. 1-alkyldiacyl-sn-glycerols, are present at trace levels only if at all in most animal tissues, but they can be major components of some marine lipids.
Structure
Data?1582752884
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0011242 (PC(P-18:0/18:1(11Z)))


  Mrv0541 02241201252D          

 54 53  0  0  1  0            999 V2000
   20.5707   -8.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8655   -9.3693    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.1603   -8.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2759   -9.3693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4552   -9.3693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.9811   -8.9622    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.3882   -9.6673    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   21.5739   -8.2570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6862   -8.5550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3914   -8.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0966   -8.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8018   -8.9622    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   24.3946   -9.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4544   -8.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5069   -9.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1814  -10.0081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5269   -9.7920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7381   -8.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0211   -8.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3040   -9.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5869   -8.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8699   -9.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1528   -8.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4358   -9.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7302   -8.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0131   -9.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2960   -8.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5790   -9.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8619   -8.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1449   -9.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4278   -8.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7108   -9.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9933   -8.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2763   -9.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5588   -8.9613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3209  -10.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0353  -10.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7498  -10.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4643  -10.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1787  -10.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8933  -10.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6077  -10.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3222  -10.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0367  -10.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7511  -10.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4656  -10.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1801  -10.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8946  -10.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6091  -10.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3235  -10.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0380  -10.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7525  -10.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4670  -10.4205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4670  -11.2456    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
  2 16  1  6  0  0  0
  2 17  1  1  0  0  0
 19 18  2  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
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 23 22  1  0  0  0  0
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 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
 33 32  1  0  0  0  0
  5 18  1  0  0  0  0
 34 33  1  0  0  0  0
 35 34  1  0  0  0  0
 37 36  1  0  0  0  0
 38 37  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43 42  2  0  0  0  0
 44 43  1  0  0  0  0
 45 44  1  0  0  0  0
 46 45  1  0  0  0  0
 47 46  1  0  0  0  0
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 49 48  1  0  0  0  0
 50 49  1  0  0  0  0
 51 50  1  0  0  0  0
 52 51  1  0  0  0  0
 53 52  1  0  0  0  0
 54 53  2  0  0  0  0
 16 53  1  0  0  0  0
M  CHG  2   7  -1  12   1
M  END
Download

3D MOL for HMDB0011242 (PC(P-18:0/18:1(11Z)))

HMDB0011242
     RDKit          3D
PC(P-18:0/18:1(11Z))
139138  0  0  0  0  0  0  0  0999 V2000
   -4.6854   -0.7607    9.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4989   -1.8930    8.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2756   -3.2162    9.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1005   -3.3348   10.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7535   -3.1466    9.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4415   -4.1772    8.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0701   -3.9072    8.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3822   -3.5840    7.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5411   -3.4419    5.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4714   -2.0211    5.2892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8120   -1.0887    6.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8543    0.3448    6.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3612    0.9611    5.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5943    0.9660    6.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7496    1.6479    5.6314 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1424    0.9973    4.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2479    1.8429    3.7090 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5731    1.1169    2.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4049   -0.1361    2.3461 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0583    1.7223    1.2964 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3465    1.0249    0.1214 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6568    1.3916   -0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9118    0.6758   -1.6585 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9990    0.8420   -2.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8455    0.3676   -3.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5721   -0.2744   -4.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6947    0.5541   -5.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4325   -0.2894   -5.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3900    0.4374   -6.0611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2019   -0.4880   -6.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0321    0.0787   -6.9026 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5814    1.3025   -6.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6500    1.9620   -6.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9545    3.1478   -5.8451 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6306    3.8625   -6.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8225    2.9179   -6.5893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0471    2.3462   -5.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2563    1.4308   -5.2946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5693    0.7997   -3.9570 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2603    1.2612   -0.9408 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0552    0.8139   -0.4039 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7641    0.9723   -1.4783 P   0  0  0  0  0  5  0  0  0  0  0  0
    0.5840    1.4923   -0.7258 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2117    2.0819   -2.6708 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.4522   -0.4951   -2.2649 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3577   -1.1586   -1.7474 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2286   -2.4578   -2.5486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8905   -3.2392   -2.0916 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.7061   -4.5860   -2.5782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1073   -2.7165   -2.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9517   -3.2490   -0.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6122   -1.0624   10.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9830    0.0906    9.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6960   -0.3312    9.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4694   -2.0121    8.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7663   -1.6056    8.0574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1701   -3.5671   10.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1369   -3.9595    8.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1176   -4.3883   10.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1510   -2.6996   11.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5614   -2.1520    9.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9815   -3.3084   10.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4715   -5.1953    9.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1505   -4.1046    7.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7088   -3.9905    9.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4756   -3.4132    6.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5769   -3.6664    6.1137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1948   -4.1349    5.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4988   -1.8374    4.8264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2914   -1.9813    4.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1464   -1.3333    7.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8316   -1.3752    6.7519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6803    0.4711    5.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2136    0.9052    6.9690 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1071    2.0394    5.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5268    0.5163    4.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4018    1.5505    7.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9163   -0.0397    6.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6222    1.6383    6.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5195    2.7125    5.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6035   -0.0039    4.4798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3064    0.8709    3.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9244    2.8684    3.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1521    1.8344    4.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2696   -0.0559    0.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6437    2.4999   -0.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4653    1.2452    0.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9207    1.3208   -2.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6537    0.4811   -4.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7710   -1.2528   -4.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0091   -0.5034   -3.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
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 53138  1  0
 53139  1  0
M  CHG  2  46  -1  50   1
M  END
Download

3D SDF for HMDB0011242 (PC(P-18:0/18:1(11Z)))


  Mrv0541 02241201252D          

 54 53  0  0  1  0            999 V2000
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   21.2759   -9.3693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.4552   -9.3693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   22.3882   -9.6673    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
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   24.0966   -8.5550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5 18  1  0  0  0  0
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 43 42  2  0  0  0  0
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 53 52  1  0  0  0  0
 54 53  2  0  0  0  0
 16 53  1  0  0  0  0
M  CHG  2   7  -1  12   1
M  END
> <DATABASE_ID>
HMDB0011242

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCCCCCCCC\C=C/OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/CCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h17,19,36,39,43H,6-16,18,20-35,37-38,40-42H2,1-5H3/b19-17-,39-36-/t43-/m1/s1

> <INCHI_KEY>
JDTHSYITWRQVSV-CESBNGMCSA-N

> <FORMULA>
C44H86NO7P

> <MOLECULAR_WEIGHT>
772.1299

> <EXACT_MASS>
771.614190623

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
96.8271136761231

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trimethyl(2-{[(2R)-3-[(1Z)-octadec-1-en-1-yloxy]-2-[(11Z)-octadec-11-enoyloxy]propyl phosphonato]oxy}ethyl)azanium

> <ALOGPS_LOGP>
6.24

> <JCHEM_LOGP>
9.922924023528257

> <ALOGPS_LOGS>
-7.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550574852835355

> <JCHEM_PKA_STRONGEST_BASIC>
-4.731743075587598

> <JCHEM_POLAR_SURFACE_AREA>
94.12

> <JCHEM_REFRACTIVITY>
235.72420000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
42

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.51e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trimethyl(2-{[(2R)-3-[(1Z)-octadec-1-en-1-yloxy]-2-[(11Z)-octadec-11-enoyloxy]propyl phosphonato]oxy}ethyl)azanium

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0011242 (PC(P-18:0/18:1(11Z)))

HMDB0011242
     RDKit          3D
PC(P-18:0/18:1(11Z))
139138  0  0  0  0  0  0  0  0999 V2000
   -4.6854   -0.7607    9.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4989   -1.8930    8.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2756   -3.2162    9.4663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1005   -3.3348   10.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7535   -3.1466    9.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4415   -4.1772    8.6533 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0701   -3.9072    8.2104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3822   -3.5840    7.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5411   -3.4419    5.8848 C   0  0  0  0  0  0  0  0  0  0  0  0
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 53139  1  0
M  CHG  2  46  -1  50   1
M  END
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PDB for HMDB0011242 (PC(P-18:0/18:1(11Z)))

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
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HETATM   40  C   UNK     0      17.134 -19.452   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      18.467 -18.682   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      19.801 -19.452   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      21.135 -19.452   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      22.469 -18.682   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      23.802 -19.452   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      25.136 -18.682   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      26.470 -19.452   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      27.803 -18.682   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      29.137 -19.452   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      30.471 -18.682   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      31.804 -19.452   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      33.138 -18.682   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      34.472 -19.452   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      34.472 -20.992   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    3   16   17                                             
CONECT    3    2    5                                                       
CONECT    4    1    6                                                       
CONECT    5    3   18                                                       
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    2   53                                                       
CONECT   17    2                                                            
CONECT   18   19    5                                                       
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                                                            
CONECT   36   37                                                            
CONECT   37   36   38                                                       
CONECT   38   37   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   16                                                  
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  106    0
END
Download

3D PDB for HMDB0011242 (PC(P-18:0/18:1(11Z)))

COMPND    HMDB0011242
HETATM    1  C1  UNL     1      -4.685  -0.761   9.760  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.499  -1.893   8.806  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.276  -3.216   9.466  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.100  -3.335  10.349  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.753  -3.147   9.760  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.442  -4.177   8.653  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.070  -3.907   8.210  1.00  0.00           C  
HETATM    8  C8  UNL     1       0.382  -3.584   7.023  1.00  0.00           C  
HETATM    9  C9  UNL     1      -0.541  -3.442   5.885  1.00  0.00           C  
HETATM   10  C10 UNL     1      -0.471  -2.021   5.289  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.812  -1.089   6.418  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.854   0.345   6.053  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.361   0.961   5.490  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.594   0.966   6.340  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.750   1.648   5.631  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.142   0.997   4.369  1.00  0.00           C  
HETATM   17  C17 UNL     1       4.248   1.843   3.709  1.00  0.00           C  
HETATM   18  C18 UNL     1       4.573   1.117   2.441  1.00  0.00           C  
HETATM   19  O1  UNL     1       4.405  -0.136   2.346  1.00  0.00           O  
HETATM   20  O2  UNL     1       5.058   1.722   1.296  1.00  0.00           O  
HETATM   21  C19 UNL     1       5.347   1.025   0.121  1.00  0.00           C  
HETATM   22  C20 UNL     1       6.657   1.392  -0.478  1.00  0.00           C  
HETATM   23  O3  UNL     1       6.912   0.676  -1.659  1.00  0.00           O  
HETATM   24  C21 UNL     1       7.999   0.842  -2.485  1.00  0.00           C  
HETATM   25  C22 UNL     1       7.845   0.368  -3.743  1.00  0.00           C  
HETATM   26  C23 UNL     1       6.572  -0.274  -4.109  1.00  0.00           C  
HETATM   27  C24 UNL     1       5.695   0.554  -5.024  1.00  0.00           C  
HETATM   28  C25 UNL     1       4.432  -0.289  -5.226  1.00  0.00           C  
HETATM   29  C26 UNL     1       3.390   0.437  -6.061  1.00  0.00           C  
HETATM   30  C27 UNL     1       2.202  -0.488  -6.172  1.00  0.00           C  
HETATM   31  C28 UNL     1       1.032   0.079  -6.903  1.00  0.00           C  
HETATM   32  C29 UNL     1       0.581   1.303  -6.132  1.00  0.00           C  
HETATM   33  C30 UNL     1      -0.650   1.962  -6.750  1.00  0.00           C  
HETATM   34  C31 UNL     1      -0.954   3.148  -5.845  1.00  0.00           C  
HETATM   35  C32 UNL     1      -2.152   3.935  -6.258  1.00  0.00           C  
HETATM   36  C33 UNL     1      -3.409   3.098  -6.243  1.00  0.00           C  
HETATM   37  C34 UNL     1      -4.631   3.862  -6.639  1.00  0.00           C  
HETATM   38  C35 UNL     1      -5.822   2.918  -6.589  1.00  0.00           C  
HETATM   39  C36 UNL     1      -6.047   2.346  -5.209  1.00  0.00           C  
HETATM   40  C37 UNL     1      -7.256   1.431  -5.295  1.00  0.00           C  
HETATM   41  C38 UNL     1      -7.569   0.800  -3.957  1.00  0.00           C  
HETATM   42  C39 UNL     1       4.260   1.261  -0.941  1.00  0.00           C  
HETATM   43  O4  UNL     1       3.055   0.814  -0.404  1.00  0.00           O  
HETATM   44  P1  UNL     1       1.764   0.972  -1.478  1.00  0.00           P  
HETATM   45  O5  UNL     1       0.584   1.492  -0.726  1.00  0.00           O  
HETATM   46  O6  UNL     1       2.212   2.082  -2.671  1.00  0.00           O1-
HETATM   47  O7  UNL     1       1.452  -0.495  -2.265  1.00  0.00           O  
HETATM   48  C40 UNL     1       0.358  -1.159  -1.747  1.00  0.00           C  
HETATM   49  C41 UNL     1       0.229  -2.458  -2.549  1.00  0.00           C  
HETATM   50  N1  UNL     1      -0.891  -3.239  -2.092  1.00  0.00           N1+
HETATM   51  C42 UNL     1      -0.706  -4.586  -2.578  1.00  0.00           C  
HETATM   52  C43 UNL     1      -2.107  -2.716  -2.681  1.00  0.00           C  
HETATM   53  C44 UNL     1      -0.952  -3.249  -0.632  1.00  0.00           C  
HETATM   54  H1  UNL     1      -4.612  -1.062  10.825  1.00  0.00           H  
HETATM   55  H2  UNL     1      -3.983   0.091   9.517  1.00  0.00           H  
HETATM   56  H3  UNL     1      -5.696  -0.331   9.625  1.00  0.00           H  
HETATM   57  H4  UNL     1      -5.469  -2.012   8.226  1.00  0.00           H  
HETATM   58  H5  UNL     1      -3.766  -1.606   8.057  1.00  0.00           H  
HETATM   59  H6  UNL     1      -5.170  -3.567  10.005  1.00  0.00           H  
HETATM   60  H7  UNL     1      -4.137  -3.959   8.625  1.00  0.00           H  
HETATM   61  H8  UNL     1      -3.118  -4.388  10.770  1.00  0.00           H  
HETATM   62  H9  UNL     1      -3.151  -2.700  11.264  1.00  0.00           H  
HETATM   63  H10 UNL     1      -1.561  -2.152   9.334  1.00  0.00           H  
HETATM   64  H11 UNL     1      -0.982  -3.308  10.537  1.00  0.00           H  
HETATM   65  H12 UNL     1      -1.472  -5.195   9.143  1.00  0.00           H  
HETATM   66  H13 UNL     1      -2.150  -4.105   7.843  1.00  0.00           H  
HETATM   67  H14 UNL     1       0.709  -3.991   9.007  1.00  0.00           H  
HETATM   68  H15 UNL     1       1.476  -3.413   6.854  1.00  0.00           H  
HETATM   69  H16 UNL     1      -1.577  -3.666   6.114  1.00  0.00           H  
HETATM   70  H17 UNL     1      -0.195  -4.135   5.069  1.00  0.00           H  
HETATM   71  H18 UNL     1       0.499  -1.837   4.826  1.00  0.00           H  
HETATM   72  H19 UNL     1      -1.291  -1.981   4.544  1.00  0.00           H  
HETATM   73  H20 UNL     1      -0.146  -1.333   7.270  1.00  0.00           H  
HETATM   74  H21 UNL     1      -1.832  -1.375   6.752  1.00  0.00           H  
HETATM   75  H22 UNL     1      -1.680   0.471   5.308  1.00  0.00           H  
HETATM   76  H23 UNL     1      -1.214   0.905   6.969  1.00  0.00           H  
HETATM   77  H24 UNL     1       0.107   2.039   5.266  1.00  0.00           H  
HETATM   78  H25 UNL     1       0.527   0.516   4.484  1.00  0.00           H  
HETATM   79  H26 UNL     1       1.402   1.551   7.261  1.00  0.00           H  
HETATM   80  H27 UNL     1       1.916  -0.040   6.663  1.00  0.00           H  
HETATM   81  H28 UNL     1       3.622   1.638   6.334  1.00  0.00           H  
HETATM   82  H29 UNL     1       2.519   2.713   5.434  1.00  0.00           H  
HETATM   83  H30 UNL     1       3.604  -0.004   4.480  1.00  0.00           H  
HETATM   84  H31 UNL     1       2.306   0.871   3.652  1.00  0.00           H  
HETATM   85  H32 UNL     1       3.924   2.868   3.547  1.00  0.00           H  
HETATM   86  H33 UNL     1       5.152   1.834   4.348  1.00  0.00           H  
HETATM   87  H34 UNL     1       5.270  -0.056   0.318  1.00  0.00           H  
HETATM   88  H35 UNL     1       6.644   2.500  -0.656  1.00  0.00           H  
HETATM   89  H36 UNL     1       7.465   1.245   0.299  1.00  0.00           H  
HETATM   90  H37 UNL     1       8.921   1.321  -2.160  1.00  0.00           H  
HETATM   91  H38 UNL     1       8.654   0.481  -4.414  1.00  0.00           H  
HETATM   92  H39 UNL     1       6.771  -1.253  -4.620  1.00  0.00           H  
HETATM   93  H40 UNL     1       6.009  -0.503  -3.206  1.00  0.00           H  
HETATM   94  H41 UNL     1       5.441   1.530  -4.608  1.00  0.00           H  
HETATM   95  H42 UNL     1       6.244   0.688  -5.958  1.00  0.00           H  
HETATM   96  H43 UNL     1       4.734  -1.238  -5.712  1.00  0.00           H  
HETATM   97  H44 UNL     1       4.016  -0.574  -4.239  1.00  0.00           H  
HETATM   98  H45 UNL     1       3.822   0.632  -7.065  1.00  0.00           H  
HETATM   99  H46 UNL     1       3.143   1.378  -5.534  1.00  0.00           H  
HETATM  100  H47 UNL     1       2.544  -1.429  -6.663  1.00  0.00           H  
HETATM  101  H48 UNL     1       1.944  -0.760  -5.105  1.00  0.00           H  
HETATM  102  H49 UNL     1       0.217  -0.632  -7.058  1.00  0.00           H  
HETATM  103  H50 UNL     1       1.379   0.441  -7.897  1.00  0.00           H  
HETATM  104  H51 UNL     1       1.350   2.082  -6.112  1.00  0.00           H  
HETATM  105  H52 UNL     1       0.313   1.072  -5.087  1.00  0.00           H  
HETATM  106  H53 UNL     1      -0.453   2.289  -7.787  1.00  0.00           H  
HETATM  107  H54 UNL     1      -1.506   1.267  -6.750  1.00  0.00           H  
HETATM  108  H55 UNL     1      -1.229   2.672  -4.856  1.00  0.00           H  
HETATM  109  H56 UNL     1      -0.067   3.744  -5.636  1.00  0.00           H  
HETATM  110  H57 UNL     1      -2.300   4.734  -5.506  1.00  0.00           H  
HETATM  111  H58 UNL     1      -2.030   4.458  -7.239  1.00  0.00           H  
HETATM  112  H59 UNL     1      -3.541   2.788  -5.165  1.00  0.00           H  
HETATM  113  H60 UNL     1      -3.317   2.149  -6.813  1.00  0.00           H  
HETATM  114  H61 UNL     1      -4.877   4.655  -5.870  1.00  0.00           H  
HETATM  115  H62 UNL     1      -4.568   4.398  -7.589  1.00  0.00           H  
HETATM  116  H63 UNL     1      -6.748   3.436  -6.891  1.00  0.00           H  
HETATM  117  H64 UNL     1      -5.623   2.025  -7.251  1.00  0.00           H  
HETATM  118  H65 UNL     1      -6.265   3.144  -4.467  1.00  0.00           H  
HETATM  119  H66 UNL     1      -5.222   1.735  -4.829  1.00  0.00           H  
HETATM  120  H67 UNL     1      -7.075   0.660  -6.045  1.00  0.00           H  
HETATM  121  H68 UNL     1      -8.162   2.008  -5.585  1.00  0.00           H  
HETATM  122  H69 UNL     1      -7.983  -0.235  -4.137  1.00  0.00           H  
HETATM  123  H70 UNL     1      -8.332   1.386  -3.407  1.00  0.00           H  
HETATM  124  H71 UNL     1      -6.672   0.650  -3.334  1.00  0.00           H  
HETATM  125  H72 UNL     1       4.253   2.272  -1.333  1.00  0.00           H  
HETATM  126  H73 UNL     1       4.502   0.569  -1.766  1.00  0.00           H  
HETATM  127  H74 UNL     1      -0.573  -0.570  -1.802  1.00  0.00           H  
HETATM  128  H75 UNL     1       0.484  -1.462  -0.689  1.00  0.00           H  
HETATM  129  H76 UNL     1       1.164  -3.050  -2.458  1.00  0.00           H  
HETATM  130  H77 UNL     1       0.113  -2.241  -3.626  1.00  0.00           H  
HETATM  131  H78 UNL     1       0.366  -4.847  -2.693  1.00  0.00           H  
HETATM  132  H79 UNL     1      -1.161  -4.738  -3.582  1.00  0.00           H  
HETATM  133  H80 UNL     1      -1.193  -5.322  -1.910  1.00  0.00           H  
HETATM  134  H81 UNL     1      -2.816  -3.515  -2.988  1.00  0.00           H  
HETATM  135  H82 UNL     1      -2.614  -2.103  -1.912  1.00  0.00           H  
HETATM  136  H83 UNL     1      -1.833  -2.155  -3.585  1.00  0.00           H  
HETATM  137  H84 UNL     1       0.082  -3.426  -0.258  1.00  0.00           H  
HETATM  138  H85 UNL     1      -1.636  -4.069  -0.323  1.00  0.00           H  
HETATM  139  H86 UNL     1      -1.329  -2.292  -0.269  1.00  0.00           H  
CONECT    1    2   54   55   56
CONECT    2    3   57   58
CONECT    3    4   59   60
CONECT    4    5   61   62
CONECT    5    6   63   64
CONECT    6    7   65   66
CONECT    7    8    8   67
CONECT    8    9   68
CONECT    9   10   69   70
CONECT   10   11   71   72
CONECT   11   12   73   74
CONECT   12   13   75   76
CONECT   13   14   77   78
CONECT   14   15   79   80
CONECT   15   16   81   82
CONECT   16   17   83   84
CONECT   17   18   85   86
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   42   87
CONECT   22   23   88   89
CONECT   23   24
CONECT   24   25   25   90
CONECT   25   26   91
CONECT   26   27   92   93
CONECT   27   28   94   95
CONECT   28   29   96   97
CONECT   29   30   98   99
CONECT   30   31  100  101
CONECT   31   32  102  103
CONECT   32   33  104  105
CONECT   33   34  106  107
CONECT   34   35  108  109
CONECT   35   36  110  111
CONECT   36   37  112  113
CONECT   37   38  114  115
CONECT   38   39  116  117
CONECT   39   40  118  119
CONECT   40   41  120  121
CONECT   41  122  123  124
CONECT   42   43  125  126
CONECT   43   44
CONECT   44   45   45   46   47
CONECT   47   48
CONECT   48   49  127  128
CONECT   49   50  129  130
CONECT   50   51   52   53
CONECT   51  131  132  133
CONECT   52  134  135  136
CONECT   53  137  138  139
END
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SMILES for HMDB0011242 (PC(P-18:0/18:1(11Z)))

CCCCCCCCCCCCCCCC\C=C/OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/CCCCCC
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INCHI for HMDB0011242 (PC(P-18:0/18:1(11Z)))

InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h17,19,36,39,43H,6-16,18,20-35,37-38,40-42H2,1-5H3/b19-17-,39-36-/t43-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-(1-Enyl-stearoyl)-2-vaccenoyl-sn-glycero-3-phosphocholineHMDB
Gpcho(18:0/18:1)HMDB
Gpcho(18:0/18:1n7)HMDB
Gpcho(18:0/18:1W7)HMDB
Gpcho(36:1)HMDB
1-(1Z-Octadecenyl)-2-cis-vaccenoyl-GPCHMDB
1-(1Z-Octadecenyl)-2-cis-vaccenoyl-sn-glycero-3-phosphocholineHMDB
1-(1Z-Octadecenyl)-2-cis-vaccenoyl-sn-glycero-phosphatidylcholineHMDB
GPC(18:1/18:1)HMDB
GPC(36:2)HMDB
GPC(O-18:1(1Z)/18:1(11Z))HMDB
GPC(O-18:1(1Z)/18:1n7)HMDB
GPC(O-18:1(1Z)/18:1W7)HMDB
GPC(p-18:0/18:1(11Z))HMDB
GPC(p-18:0/18:1n7)HMDB
GPC(p-18:0/18:1W7)HMDB
GPCho(18:1/18:1)HMDB
GPCho(36:2)HMDB
GPCho(O-18:1(1Z)/18:1(11Z))HMDB
GPCho(O-18:1(1Z)/18:1n7)HMDB
GPCho(O-18:1(1Z)/18:1W7)HMDB
GPCho(p-18:0/18:1(11Z))HMDB
GPCho(p-18:0/18:1n7)HMDB
GPCho(p-18:0/18:1W7)HMDB
PC(18:1/18:1)HMDB
PC(36:2)HMDB
PC(O-18:1(1Z)/18:1(11Z))HMDB
PC(O-18:1(1Z)/18:1n7)HMDB
PC(O-18:1(1Z)/18:1W7)HMDB
PC(p-18:0/18:1n7)HMDB
PC(p-18:0/18:1W7)HMDB
Phosphatidylcholine(18:1/18:1)HMDB
Phosphatidylcholine(36:2)HMDB
Phosphatidylcholine(O-18:1(1Z)/18:1(11Z))HMDB
Phosphatidylcholine(O-18:1(1Z)/18:1n7)HMDB
Phosphatidylcholine(O-18:1(1Z)/18:1W7)HMDB
Phosphatidylcholine(p-18:0/18:1(11Z))HMDB
Phosphatidylcholine(p-18:0/18:1n7)HMDB
Phosphatidylcholine(p-18:0/18:1W7)HMDB
Chemical FormulaC44H86NO7P
Average Molecular Weight772.1299
Monoisotopic Molecular Weight771.614190623
IUPAC Nametrimethyl(2-{[(2R)-3-[(1Z)-octadec-1-en-1-yloxy]-2-[(11Z)-octadec-11-enoyloxy]propyl phosphonato]oxy}ethyl)azanium
Traditional Nametrimethyl(2-{[(2R)-3-[(1Z)-octadec-1-en-1-yloxy]-2-[(11Z)-octadec-11-enoyloxy]propyl phosphonato]oxy}ethyl)azanium
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCC\C=C/OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/CCCCCC
InChI Identifier
InChI=1S/C44H86NO7P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-39-49-41-43(42-51-53(47,48)50-40-38-45(3,4)5)52-44(46)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h17,19,36,39,43H,6-16,18,20-35,37-38,40-42H2,1-5H3/b19-17-,39-36-/t43-/m1/s1
InChI KeyJDTHSYITWRQVSV-CESBNGMCSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1-(1z-alkenyl),2-acyl-glycerophosphocholines. These are glycerophosphocholines that carry exactly one acyl chain attached to the glycerol moiety through an ester linkage at the O2-position, and one 1Z-alkenyl chain attached through an ether linkage at the O1-position.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphocholines
Direct Parent1-(1Z-alkenyl),2-acyl-glycerophosphocholines
Alternative Parents
Substituents
  • 1-(1z-alkenyl),2-acyl-glycerophosphocholine
  • Phosphocholine
  • Glycerol vinyl ether
  • Fatty acid ester
  • Dialkyl phosphate
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Alkyl phosphate
  • Fatty acyl
  • Quaternary ammonium salt
  • Tetraalkylammonium salt
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Amine
  • Organic oxide
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic salt
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Health effect
Disposition
Biological locationSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility2.5e-05 g/LALOGPS
logP6.24ALOGPS
logP9.92ChemAxon
logS-7.5ALOGPS
pKa (Strongest Acidic)1.86ChemAxon
pKa (Strongest Basic)-4.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area94.12 ŲChemAxon
Rotatable Bond Count42ChemAxon
Refractivity235.72 m³·mol⁻¹ChemAxon
Polarizability96.83 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+287.46530932474
DeepCCS[M-H]-285.6430932474
DeepCCS[M-2H]-318.88330932474
DeepCCS[M+Na]+293.07130932474
AllCCS[M+H]+295.632859911
AllCCS[M+H-H2O]+295.532859911
AllCCS[M+NH4]+295.732859911
AllCCS[M+Na]+295.732859911
AllCCS[M-H]-286.332859911
AllCCS[M+Na-2H]-290.632859911
AllCCS[M+HCOO]-295.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PC(P-18:0/18:1(11Z))CCCCCCCCCCCCCCCC\C=C/OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/CCCCCC5071.7Standard polar33892256
PC(P-18:0/18:1(11Z))CCCCCCCCCCCCCCCC\C=C/OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/CCCCCC4449.0Standard non polar33892256
PC(P-18:0/18:1(11Z))CCCCCCCCCCCCCCCC\C=C/OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC\C=C/CCCCCC5114.3Semi standard non polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(P-18:0/18:1(11Z)) 10V, Positive-QTOFsplash10-000i-9161231300-9f197f3c66e2afac45df2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(P-18:0/18:1(11Z)) 20V, Positive-QTOFsplash10-0uy0-4293131000-25f0b220d425bba98a8a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(P-18:0/18:1(11Z)) 40V, Positive-QTOFsplash10-000i-9085031100-a2dfbd319be052e68c2b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(P-18:0/18:1(11Z)) 10V, Negative-QTOFsplash10-00e9-0090001600-168cacb41346472c57372017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(P-18:0/18:1(11Z)) 20V, Negative-QTOFsplash10-014r-1090103100-ad6d94b5f7321c3f8d842017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(P-18:0/18:1(11Z)) 40V, Negative-QTOFsplash10-02d0-3090100000-61aab7d1c26b6da079d92017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(P-18:0/18:1(11Z)) 10V, Negative-QTOFsplash10-00di-0000000900-afeccba552b4299f629b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(P-18:0/18:1(11Z)) 20V, Negative-QTOFsplash10-0229-0040010900-e640514c715d39755ffe2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(P-18:0/18:1(11Z)) 40V, Negative-QTOFsplash10-003r-4090401000-a573a199398ebbd5be5c2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(P-18:0/18:1(11Z)) 10V, Positive-QTOFsplash10-00di-0000000900-c9ee98592191a777e9e52021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(P-18:0/18:1(11Z)) 20V, Positive-QTOFsplash10-0089-0900000500-53bbedc27651cf3994732021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(P-18:0/18:1(11Z)) 40V, Positive-QTOFsplash10-023r-0500120900-12590304215ae75bba312021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(P-18:0/18:1(11Z)) 10V, Negative-QTOFsplash10-0a4i-0000000090-4bddad7d3cb753a851a72021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(P-18:0/18:1(11Z)) 20V, Negative-QTOFsplash10-0a4i-0000000090-4bddad7d3cb753a851a72021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(P-18:0/18:1(11Z)) 40V, Negative-QTOFsplash10-0ac3-0030911510-8e372753ce2db820d0112021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Blood
  • Feces
  • Saliva
  • Urine
Tissue Locations
  • All Tissues
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified60.62(19.39) uMAdult (>18 years old)BothNormal details
BloodDetected and Quantified19.8 (16.9-22.8) uMNewborn (0-30 days old)Not Available
Normal		 details
BloodDetected and Quantified40.80 (33.8-47.9) uMInfant (0-1 year old)Not Available
Normal		 details
BloodDetected and Quantified57.1 +/- 13.5 uMAdult (>18 years old)BothNormal details
FecesDetected and Quantified0.48 +/- 0.51 nmol/g wet fecesAdult (>18 years old)Both
Normal		 details
FecesDetected and Quantified0.88 +/- 1.01 nmol/g wet fecesAdult (>18 years old)Both
Normal		 details
SalivaDetected and Quantified0.109 +/- 0.052 uMAdult (>18 years old)Both
Normal
    • Zerihun T. Dame, ...
 details
UrineDetected and Quantified2.35 +/- 0.13 umol/mmol creatinineAdolescent (13-18 years old)Both
Normal		 details
UrineDetected and Quantified0.0034 (0.0006-0.025) umol/mmol creatinineAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified49.24(14.45) uMAdult (>18 years old)BothHeart failure with preserved ejection fraction details
BloodDetected and Quantified38.8 +/- 13.3 uMChildren (1-13 years old)Both
Obesity
    • Metabolomics reve...
 details
BloodDetected and Quantified47.7 +/- 15.4 uMChildren (1-13 years old)Both
Obesity
    • Metabolomics reve...
 details
BloodDetected and Quantified34.645 (31.864) uMAdult (>18 years old)FemalePregnancy with fetus having congenital heart defect details
BloodDetected and Quantified65.276 (21.905) uMAdult (>18 years old)FemalePregnancy details
FecesDetected but not QuantifiedNot QuantifiedNewborn (0-30 days old)Not Specified
Premature neonates		 details
UrineDetected and Quantified1.75 +/- 0.10 umol/mmol creatinineAdolescent (13-18 years old)Both
Obese		 details
Predicted Concentrations
BiospecimenValueOriginal ageOriginal sexOriginal conditionComments
Blood11.722 +/- 0.235 uMAdult (>18 years old)BothNormal (Upper Limit)Concentration data updated from parsing Nick's...
Blood0.096 +/- 0.011 uMAdult (>18 years old)BothNormal (Most Probable)Concentration data updated from parsing Nick's...
Associated Disorders and Diseases
Disease References
Pregnancy
  1. Bahado-Singh RO, Ertl R, Mandal R, Bjorndahl TC, Syngelaki A, Han B, Dong E, Liu PB, Alpay-Savasan Z, Wishart DS, Nicolaides KH: Metabolomic prediction of fetal congenital heart defect in the first trimester. Am J Obstet Gynecol. 2014 Sep;211(3):240.e1-240.e14. doi: 10.1016/j.ajog.2014.03.056. Epub 2014 Apr 1. [PubMed:24704061 ]
Obesity
  1. Cho K, Moon JS, Kang JH, Jang HB, Lee HJ, Park SI, Yu KS, Cho JY: Combined untargeted and targeted metabolomic profiling reveals urinary biomarkers for discriminating obese from normal-weight adolescents. Pediatr Obes. 2017 Apr;12(2):93-101. doi: 10.1111/ijpo.12114. Epub 2016 Feb 22. [PubMed:26910390 ]
  2. Simone Wahl, Christina Holzapfel, Zhonghao Yu, Michaela Breier, Ivan Kondofersky, Christiane Fuchs, Paula Singmann, Cornelia Prehn, Jerzy Adamski, Harald Grallert, Thomas Illig, Rui Wang-Sattler, Thomas Reinehr (2013). Metabolomics reveals determinants of weight loss during lifestyle intervention in obese children. Metabolomics.
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB027993
KNApSAcK IDNot Available
Chemspider ID24767517
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53480707
PDB IDNot Available
ChEBI ID89973
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDMDB00000813
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. Divecha N, Irvine RF: Phospholipid signaling. Cell. 1995 Jan 27;80(2):269-78. [PubMed:7834746 ]
  6. Cevc, Gregor (1993). Phospholipids Handbook. Marcel Dekker.
  7. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Only showing the first 10 proteins. There are 72 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details
1. 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
2. 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
3. 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
4. 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
5. 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
6. 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
7. Group XIIA 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. Does not exhibit detectable activity toward sn-2-arachidonoyl- or linoleoyl-phosphatidylcholine or -phosphatidylethanolamine.
Gene Name:
PLA2G12A
Uniprot ID:
Q9BZM1
Molecular weight:
21066.99
Enzyme Details
8. 85/88 kDa calcium-independent phospholipase A2
General function:
Involved in metabolic process
Specific function:
Catalyzes the release of fatty acids from phospholipids. It has been implicated in normal phospholipid remodeling, nitric oxide-induced or vasopressin-induced arachidonic acid release and in leukotriene and prostaglandin production. May participate in fas mediated apoptosis and in regulating transmembrane ion flux in glucose-stimulated B-cells. Has a role in cardiolipin (CL) deacylation. Required for both speed and directionality of monocyte MCP1/CCL2-induced chemotaxis through regulation of F-actin polymerization at the pseudopods. Isoform ankyrin-iPLA2-1 and isoform ankyrin-iPLA2-2, which lack the catalytic domain, are probably involved in the negative regulation of iPLA2 activity.
Gene Name:
PLA2G6
Uniprot ID:
O60733
Molecular weight:
84092.635
Enzyme Details
9. Phosphatidylcholine-sterol acyltransferase
General function:
Involved in phosphatidylcholine-sterol O-acyltransferase activity
Specific function:
Central enzyme in the extracellular metabolism of plasma lipoproteins. Synthesized mainly in the liver and secreted into plasma where it converts cholesterol and phosphatidylcholines (lecithins) to cholesteryl esters and lysophosphatidylcholines on the surface of high and low density lipoproteins (HDLs and LDLs). The cholesterol ester is then transported back to the liver. Has a preference for plasma 16:0-18:2 or 18:O-18:2 phosphatidylcholines. Also produced in the brain by primary astrocytes, and esterifies free cholesterol on nascent APOE-containing lipoproteins secreted from glia and influences cerebral spinal fluid (CSF) APOE- and APOA1 levels. Together with APOE and the cholesterol transporter ABCA1, plays a key role in the maturation of glial-derived, nascent lipoproteins. Required for remodeling high-density lipoprotein particles into their spherical forms.
Gene Name:
LCAT
Uniprot ID:
P04180
Molecular weight:
49577.545
Enzyme Details
10. Phospholipase A2, membrane associated
General function:
Involved in phospholipase A2 activity
Specific function:
Thought to participate in the regulation of the phospholipid metabolism in biomembranes including eicosanoid biosynthesis. Catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides.
Gene Name:
PLA2G2A
Uniprot ID:
P14555
Molecular weight:
16082.525

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 72 proteins in total.

Show all enzymes and transporters