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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (81)transporters (1) Show 82 proteins XML

enzymes (81)transporters (1) Show 82 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2008-10-29 14:26:08 UTC

Update Date

2022-11-30 19:03:55 UTC

HMDB ID

HMDB0011148

Secondary Accession Numbers

HMDB11148

Metabolite Identification

Common Name

PC(18:1(9Z)e/2:0)

Description

2-Acetyl-1-(9Z-octadecenyl)-sn-glycero-3-phosphocholine is an intermediate in ether lipid metabolism. 2-Acetyl-1-(9Z-octadecenyl)-sn-glycero-3-phosphocholine is converted from 2-acetyl-1-octadecyl-sn-glycerol via diacylglycerol cholinephosphotransferase (EC: 2.7.8.2). This is an ether lipid with platelet-activating factor functions which has an acetyl group instead of an acyl chain at the second position (SN-2). Ether lipids are lipids in which one or more of the carbon atoms on glycerol is bonded to an alkyl chain via an ether linkage, as opposed to the usual ester linkage.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 02241201212D          

 38 37  0  0  1  0            999 V2000
   23.5989   -5.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9239   -5.7429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.2487   -5.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3109   -5.7526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5736   -5.7429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3970   -6.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5116   -6.5522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9681   -6.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6826   -6.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6826   -7.7600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7130   -5.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4275   -5.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1419   -5.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8564   -5.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5709   -5.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2854   -5.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9999   -5.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7144   -5.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4288   -5.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1433   -5.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8578   -5.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5722   -5.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2868   -5.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0012   -5.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7157   -5.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4302   -5.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1446   -5.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8591   -5.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0181   -5.3445    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   25.4316   -6.0459    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   24.6043   -4.6431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.7195   -4.9309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.4259   -5.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1330   -4.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8451   -5.3273    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   27.4400   -6.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2501   -4.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5569   -5.7323    0.0000 C   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
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
  6  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 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
  5 28  1  0  0  0  0
  4 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
M  CHG  2  30  -1  35   1
M  END

HMDB0011148
     RDKit          3D
PC(18:1(9Z)e/2:0)
 93 92  0  0  0  0  0  0  0  0999 V2000
   12.4200   -0.8002    0.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5789   -1.8735    1.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1652   -1.5508    1.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3375   -1.3027    0.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7322   -0.1888   -0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7413   -0.0711   -1.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3000    0.2083   -0.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2232    1.4502   -0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0087    1.9923    0.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7853    1.5975    0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3105    0.4201   -0.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3352    0.7887   -1.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1537    1.4849   -1.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1258    1.8828   -2.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5770    0.7044   -2.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0863   -0.3113   -1.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2759    0.1979   -1.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3610    0.7302   -2.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4358    1.2325   -1.5126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3594    0.7309   -0.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9703    0.3218    0.6482 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2504   -0.1526    1.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1120    0.9145    1.4107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5353    0.5598    2.2137 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.2933   -0.5940    3.1686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9327    1.8998    3.1799 O   0  0  0  0  0  1  0  0  0  0  0  0
   -8.7660    0.2086    1.1246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3079   -0.6649    0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3943   -1.0083   -0.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5412   -1.6336   -0.2649 N   0  0  0  0  0  4  0  0  0  0  0  0
  -10.7104   -1.3892    1.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4056   -3.0790   -0.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7366   -1.1519   -0.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4411    1.4390    1.3538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2927    1.4305    2.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8292    2.6445    2.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6369    0.3827    2.1876 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7408   -1.0871   -0.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3825   -0.6674    1.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9833    0.1977    0.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0999   -2.2142    2.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6142   -2.8125    0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0627   -0.6624    2.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6771   -2.3984    2.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2703   -1.2159    0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2967   -2.2488   -0.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7747    0.7778    0.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7108   -0.4023   -0.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0516    0.6988   -2.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7657   -1.0384   -1.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7511    0.3441   -1.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0395   -0.6824   -0.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8798    2.2747   -0.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9029    1.2437    0.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0987    2.9605    0.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9828    2.2304    0.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5671   -0.0737    0.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9450   -0.3871   -0.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8419    1.3178   -2.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0001   -0.1890   -2.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7027    0.9186   -0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5038    2.4653   -0.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3005    2.3793   -1.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5462    2.5922   -2.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3809    0.2072   -3.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1324    1.0892   -3.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5669   -0.8355   -1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5051   -1.0956   -2.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6840   -0.7578   -0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9874    0.9255   -0.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8524    1.5452   -2.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6465   -0.0816   -2.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9356   -0.1325   -1.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2287    1.4807   -0.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952   -0.5164    0.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8901   -0.4518    2.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5857   -1.0485    0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8924   -1.6033    0.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4886   -0.1823   -0.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9240   -1.6727   -1.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6689   -0.0347   -1.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8689   -1.7461    1.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0196   -0.3464    1.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5908   -2.0181    1.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4601   -3.3449    0.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2339   -3.5686    0.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2901   -3.3826   -1.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4119   -0.6067   -0.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2747   -2.0232   -1.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5205   -0.4616   -1.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2894    2.4056    3.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1365    3.2447    2.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7466    3.2419    3.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 21 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  2 42  1  0
  3 43  1  0
  3 44  1  0
  4 45  1  0
  4 46  1  0
  5 47  1  0
  5 48  1  0
  6 49  1  0
  6 50  1  0
  7 51  1  0
  7 52  1  0
  8 53  1  0
  8 54  1  0
  9 55  1  0
 10 56  1  0
 11 57  1  0
 11 58  1  0
 12 59  1  0
 12 60  1  0
 13 61  1  0
 13 62  1  0
 14 63  1  0
 14 64  1  0
 15 65  1  0
 15 66  1  0
 16 67  1  0
 16 68  1  0
 17 69  1  0
 17 70  1  0
 18 71  1  0
 18 72  1  0
 20 73  1  0
 20 74  1  0
 21 75  1  6
 22 76  1  0
 22 77  1  0
 28 78  1  0
 28 79  1  0
 29 80  1  0
 29 81  1  0
 31 82  1  0
 31 83  1  0
 31 84  1  0
 32 85  1  0
 32 86  1  0
 32 87  1  0
 33 88  1  0
 33 89  1  0
 33 90  1  0
 36 91  1  0
 36 92  1  0
 36 93  1  0
M  CHG  2  26  -1  30   1
M  END


  Mrv0541 02241201212D          

 38 37  0  0  1  0            999 V2000
   23.5989   -5.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9239   -5.7429    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.2487   -5.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3109   -5.7526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5736   -5.7429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.3970   -6.5225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5116   -6.5522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.9681   -6.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6826   -6.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6826   -7.7600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7130   -5.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4275   -5.7429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1419   -5.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.9999   -5.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.4288   -5.3304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.4316   -6.0459    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   24.6043   -4.6431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   26.4259   -5.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.1330   -4.9278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8451   -5.3273    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   27.4400   -6.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2501   -4.6209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5569   -5.7323    0.0000 C   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
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  9  8  1  0  0  0  0
 10  9  2  0  0  0  0
  6  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 15 14  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 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
  5 28  1  0  0  0  0
  4 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
M  CHG  2  30  -1  35   1
M  END
> <DATABASE_ID>
HMDB0011148

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C28H56NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-33-25-28(36-27(2)30)26-35-37(31,32)34-24-22-29(3,4)5/h13-14,28H,6-12,15-26H2,1-5H3/b14-13-/t28-/m1/s1

> <INCHI_KEY>
ZBOQHUSCQCEBGK-JLRCLJKCSA-N

> <FORMULA>
C28H56NO7P

> <MOLECULAR_WEIGHT>
549.7205

> <EXACT_MASS>
549.379439663

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
64.6210039667134

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-(acetyloxy)-3-[(9Z)-octadec-9-en-1-yloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
2.541879156528256

> <ALOGPS_LOGS>
-6.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550607605084153

> <JCHEM_PKA_STRONGEST_BASIC>
-4.140951302162491

> <JCHEM_POLAR_SURFACE_AREA>
94.12000000000002

> <JCHEM_REFRACTIVITY>
161.98919999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.50e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
platelet-activating factor

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0011148
     RDKit          3D
PC(18:1(9Z)e/2:0)
 93 92  0  0  0  0  0  0  0  0999 V2000
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  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
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  9 10  2  0
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 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 21 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  2 42  1  0
  3 43  1  0
  3 44  1  0
  4 45  1  0
  4 46  1  0
  5 47  1  0
  5 48  1  0
  6 49  1  0
  6 50  1  0
  7 51  1  0
  7 52  1  0
  8 53  1  0
  8 54  1  0
  9 55  1  0
 10 56  1  0
 11 57  1  0
 11 58  1  0
 12 59  1  0
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 13 61  1  0
 13 62  1  0
 14 63  1  0
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 15 65  1  0
 15 66  1  0
 16 67  1  0
 16 68  1  0
 17 69  1  0
 17 70  1  0
 18 71  1  0
 18 72  1  0
 20 73  1  0
 20 74  1  0
 21 75  1  6
 22 76  1  0
 22 77  1  0
 28 78  1  0
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 29 80  1  0
 29 81  1  0
 31 82  1  0
 31 83  1  0
 31 84  1  0
 32 85  1  0
 32 86  1  0
 32 87  1  0
 33 88  1  0
 33 89  1  0
 33 90  1  0
 36 91  1  0
 36 92  1  0
 36 93  1  0
M  CHG  2  26  -1  30   1
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      44.051  -9.992   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      42.791 -10.720   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      41.531  -9.992   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      45.380 -10.738   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      40.271 -10.720   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      41.808 -12.175   0.000  0.00  0.00           O+0
HETATM    7  H   UNK     0      43.888 -12.231   0.000  0.00  0.00           H+0
HETATM    8  C   UNK     0      39.140 -12.175   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      40.474 -12.945   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      40.474 -14.485   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      16.264  -9.950   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      17.598 -10.720   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      18.932  -9.950   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.265 -10.720   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      21.599  -9.950   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.933 -10.720   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      24.266  -9.950   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      25.600 -10.720   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      26.934  -9.950   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      28.267  -9.950   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      29.601 -10.720   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      30.935  -9.950   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      32.269 -10.720   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      33.602  -9.950   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      34.936 -10.720   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      36.270  -9.950   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      37.603 -10.720   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      38.937  -9.950   0.000  0.00  0.00           C+0
HETATM   29  P   UNK     0      46.700  -9.976   0.000  0.00  0.00           P+0
HETATM   30  O   UNK     0      47.472 -11.286   0.000  0.00  0.00           O-1
HETATM   31  O   UNK     0      45.928  -8.667   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      48.010  -9.204   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      49.328  -9.960   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      50.648  -9.199   0.000  0.00  0.00           C+0
HETATM   35  N   UNK     0      51.978  -9.944   0.000  0.00  0.00           N+1
HETATM   36  C   UNK     0      51.221 -11.263   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      52.734  -8.626   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      53.306 -10.700   0.000  0.00  0.00           C+0
CONECT    1    2    4                                                       
CONECT    2    1    3    6    7                                             
CONECT    3    2    5                                                       
CONECT    4    1   29                                                       
CONECT    5    3   28                                                       
CONECT    6    2    9                                                       
CONECT    7    2                                                            
CONECT    8    9                                                            
CONECT    9    8   10    6                                                  
CONECT   10    9                                                            
CONECT   11   12                                                            
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
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    5                                                       
CONECT   29    4   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   29   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37   38                                             
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   35                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   74    0
END

COMPND    HMDB0011148
HETATM    1  C1  UNL     1      12.420  -0.800   0.932  1.00  0.00           C  
HETATM    2  C2  UNL     1      11.579  -1.873   1.547  1.00  0.00           C  
HETATM    3  C3  UNL     1      10.165  -1.551   1.808  1.00  0.00           C  
HETATM    4  C4  UNL     1       9.338  -1.303   0.599  1.00  0.00           C  
HETATM    5  C5  UNL     1       9.732  -0.189  -0.294  1.00  0.00           C  
HETATM    6  C6  UNL     1       8.741  -0.071  -1.437  1.00  0.00           C  
HETATM    7  C7  UNL     1       7.300   0.208  -0.966  1.00  0.00           C  
HETATM    8  C8  UNL     1       7.223   1.450  -0.181  1.00  0.00           C  
HETATM    9  C9  UNL     1       6.009   1.992   0.336  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.785   1.597   0.239  1.00  0.00           C  
HETATM   11  C11 UNL     1       4.310   0.420  -0.472  1.00  0.00           C  
HETATM   12  C12 UNL     1       3.335   0.789  -1.606  1.00  0.00           C  
HETATM   13  C13 UNL     1       2.154   1.485  -1.032  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.126   1.883  -2.059  1.00  0.00           C  
HETATM   15  C15 UNL     1       0.577   0.704  -2.816  1.00  0.00           C  
HETATM   16  C16 UNL     1      -0.086  -0.311  -1.970  1.00  0.00           C  
HETATM   17  C17 UNL     1      -1.276   0.198  -1.165  1.00  0.00           C  
HETATM   18  C18 UNL     1      -2.361   0.730  -2.055  1.00  0.00           C  
HETATM   19  O1  UNL     1      -3.436   1.233  -1.513  1.00  0.00           O  
HETATM   20  C19 UNL     1      -4.359   0.731  -0.725  1.00  0.00           C  
HETATM   21  C20 UNL     1      -3.970   0.322   0.648  1.00  0.00           C  
HETATM   22  C21 UNL     1      -5.250  -0.153   1.420  1.00  0.00           C  
HETATM   23  O2  UNL     1      -6.112   0.914   1.411  1.00  0.00           O  
HETATM   24  P1  UNL     1      -7.535   0.560   2.214  1.00  0.00           P  
HETATM   25  O3  UNL     1      -7.293  -0.594   3.169  1.00  0.00           O  
HETATM   26  O4  UNL     1      -7.933   1.900   3.180  1.00  0.00           O1-
HETATM   27  O5  UNL     1      -8.766   0.209   1.125  1.00  0.00           O  
HETATM   28  C22 UNL     1      -8.308  -0.665   0.155  1.00  0.00           C  
HETATM   29  C23 UNL     1      -9.394  -1.008  -0.847  1.00  0.00           C  
HETATM   30  N1  UNL     1     -10.541  -1.634  -0.265  1.00  0.00           N1+
HETATM   31  C24 UNL     1     -10.710  -1.389   1.146  1.00  0.00           C  
HETATM   32  C25 UNL     1     -10.406  -3.079  -0.423  1.00  0.00           C  
HETATM   33  C26 UNL     1     -11.737  -1.152  -0.931  1.00  0.00           C  
HETATM   34  O6  UNL     1      -3.441   1.439   1.354  1.00  0.00           O  
HETATM   35  C27 UNL     1      -2.293   1.431   2.098  1.00  0.00           C  
HETATM   36  C28 UNL     1      -1.829   2.645   2.790  1.00  0.00           C  
HETATM   37  O7  UNL     1      -1.637   0.383   2.188  1.00  0.00           O  
HETATM   38  H1  UNL     1      12.741  -1.087  -0.087  1.00  0.00           H  
HETATM   39  H2  UNL     1      13.383  -0.667   1.558  1.00  0.00           H  
HETATM   40  H3  UNL     1      11.983   0.198   0.953  1.00  0.00           H  
HETATM   41  H4  UNL     1      12.100  -2.214   2.481  1.00  0.00           H  
HETATM   42  H5  UNL     1      11.614  -2.812   0.897  1.00  0.00           H  
HETATM   43  H6  UNL     1      10.063  -0.662   2.514  1.00  0.00           H  
HETATM   44  H7  UNL     1       9.677  -2.398   2.388  1.00  0.00           H  
HETATM   45  H8  UNL     1       8.270  -1.216   0.951  1.00  0.00           H  
HETATM   46  H9  UNL     1       9.297  -2.249  -0.031  1.00  0.00           H  
HETATM   47  H10 UNL     1       9.775   0.778   0.233  1.00  0.00           H  
HETATM   48  H11 UNL     1      10.711  -0.402  -0.821  1.00  0.00           H  
HETATM   49  H12 UNL     1       9.052   0.699  -2.175  1.00  0.00           H  
HETATM   50  H13 UNL     1       8.766  -1.038  -1.978  1.00  0.00           H  
HETATM   51  H14 UNL     1       6.751   0.344  -1.929  1.00  0.00           H  
HETATM   52  H15 UNL     1       7.040  -0.682  -0.396  1.00  0.00           H  
HETATM   53  H16 UNL     1       7.880   2.275  -0.673  1.00  0.00           H  
HETATM   54  H17 UNL     1       7.903   1.244   0.738  1.00  0.00           H  
HETATM   55  H18 UNL     1       6.099   2.961   0.960  1.00  0.00           H  
HETATM   56  H19 UNL     1       3.983   2.230   0.765  1.00  0.00           H  
HETATM   57  H20 UNL     1       3.567  -0.074   0.285  1.00  0.00           H  
HETATM   58  H21 UNL     1       4.945  -0.387  -0.723  1.00  0.00           H  
HETATM   59  H22 UNL     1       3.842   1.318  -2.411  1.00  0.00           H  
HETATM   60  H23 UNL     1       3.000  -0.189  -2.019  1.00  0.00           H  
HETATM   61  H24 UNL     1       1.703   0.919  -0.220  1.00  0.00           H  
HETATM   62  H25 UNL     1       2.504   2.465  -0.592  1.00  0.00           H  
HETATM   63  H26 UNL     1       0.301   2.379  -1.528  1.00  0.00           H  
HETATM   64  H27 UNL     1       1.546   2.592  -2.781  1.00  0.00           H  
HETATM   65  H28 UNL     1       1.381   0.207  -3.402  1.00  0.00           H  
HETATM   66  H29 UNL     1      -0.132   1.089  -3.569  1.00  0.00           H  
HETATM   67  H30 UNL     1       0.567  -0.836  -1.266  1.00  0.00           H  
HETATM   68  H31 UNL     1      -0.505  -1.096  -2.651  1.00  0.00           H  
HETATM   69  H32 UNL     1      -1.684  -0.758  -0.713  1.00  0.00           H  
HETATM   70  H33 UNL     1      -0.987   0.925  -0.412  1.00  0.00           H  
HETATM   71  H34 UNL     1      -1.852   1.545  -2.665  1.00  0.00           H  
HETATM   72  H35 UNL     1      -2.646  -0.082  -2.808  1.00  0.00           H  
HETATM   73  H36 UNL     1      -4.936  -0.132  -1.238  1.00  0.00           H  
HETATM   74  H37 UNL     1      -5.229   1.481  -0.616  1.00  0.00           H  
HETATM   75  H38 UNL     1      -3.295  -0.516   0.779  1.00  0.00           H  
HETATM   76  H39 UNL     1      -4.890  -0.452   2.415  1.00  0.00           H  
HETATM   77  H40 UNL     1      -5.586  -1.048   0.896  1.00  0.00           H  
HETATM   78  H41 UNL     1      -7.892  -1.603   0.597  1.00  0.00           H  
HETATM   79  H42 UNL     1      -7.489  -0.182  -0.408  1.00  0.00           H  
HETATM   80  H43 UNL     1      -8.924  -1.673  -1.607  1.00  0.00           H  
HETATM   81  H44 UNL     1      -9.669  -0.035  -1.340  1.00  0.00           H  
HETATM   82  H45 UNL     1      -9.869  -1.746   1.765  1.00  0.00           H  
HETATM   83  H46 UNL     1     -11.020  -0.346   1.376  1.00  0.00           H  
HETATM   84  H47 UNL     1     -11.591  -2.018   1.459  1.00  0.00           H  
HETATM   85  H48 UNL     1      -9.460  -3.345   0.131  1.00  0.00           H  
HETATM   86  H49 UNL     1     -11.234  -3.569   0.112  1.00  0.00           H  
HETATM   87  H50 UNL     1     -10.290  -3.383  -1.469  1.00  0.00           H  
HETATM   88  H51 UNL     1     -12.412  -0.607  -0.235  1.00  0.00           H  
HETATM   89  H52 UNL     1     -12.275  -2.023  -1.380  1.00  0.00           H  
HETATM   90  H53 UNL     1     -11.521  -0.462  -1.768  1.00  0.00           H  
HETATM   91  H54 UNL     1      -1.289   2.406   3.724  1.00  0.00           H  
HETATM   92  H55 UNL     1      -1.136   3.245   2.155  1.00  0.00           H  
HETATM   93  H56 UNL     1      -2.747   3.242   3.039  1.00  0.00           H  
CONECT    1    2   38   39   40
CONECT    2    3   41   42
CONECT    3    4   43   44
CONECT    4    5   45   46
CONECT    5    6   47   48
CONECT    6    7   49   50
CONECT    7    8   51   52
CONECT    8    9   53   54
CONECT    9   10   10   55
CONECT   10   11   56
CONECT   11   12   57   58
CONECT   12   13   59   60
CONECT   13   14   61   62
CONECT   14   15   63   64
CONECT   15   16   65   66
CONECT   16   17   67   68
CONECT   17   18   69   70
CONECT   18   19   71   72
CONECT   19   20
CONECT   20   21   73   74
CONECT   21   22   34   75
CONECT   22   23   76   77
CONECT   23   24
CONECT   24   25   25   26   27
CONECT   27   28
CONECT   28   29   78   79
CONECT   29   30   80   81
CONECT   30   31   32   33
CONECT   31   82   83   84
CONECT   32   85   86   87
CONECT   33   88   89   90
CONECT   34   35
CONECT   35   36   37   37
CONECT   36   91   92   93
END

HMDB0011148
     RDKit          3D
PC(18:1(9Z)e/2:0)
 93 92  0  0  0  0  0  0  0  0999 V2000
   12.4200   -0.8002    0.9319 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5789   -1.8735    1.5469 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1652   -1.5508    1.8084 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3375   -1.3027    0.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7322   -0.1888   -0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7413   -0.0711   -1.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3000    0.2083   -0.9663 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2232    1.4502   -0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0087    1.9923    0.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7853    1.5975    0.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3105    0.4201   -0.4719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3352    0.7887   -1.6063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1537    1.4849   -1.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1258    1.8828   -2.0591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5770    0.7044   -2.8164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0863   -0.3113   -1.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2759    0.1979   -1.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3610    0.7302   -2.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4358    1.2325   -1.5126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3594    0.7309   -0.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9703    0.3218    0.6482 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.2504   -0.1526    1.4198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1120    0.9145    1.4107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5353    0.5598    2.2137 P   0  0  0  0  0  5  0  0  0  0  0  0
   -7.2933   -0.5940    3.1686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9327    1.8998    3.1799 O   0  0  0  0  0  1  0  0  0  0  0  0
   -8.7660    0.2086    1.1246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3079   -0.6649    0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3943   -1.0083   -0.8466 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5412   -1.6336   -0.2649 N   0  0  0  0  0  4  0  0  0  0  0  0
  -10.7104   -1.3892    1.1459 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4056   -3.0790   -0.4232 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7366   -1.1519   -0.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4411    1.4390    1.3538 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2927    1.4305    2.0978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8292    2.6445    2.7896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6369    0.3827    2.1876 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7408   -1.0871   -0.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3825   -0.6674    1.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9833    0.1977    0.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0999   -2.2142    2.4806 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6142   -2.8125    0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0627   -0.6624    2.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6771   -2.3984    2.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2703   -1.2159    0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2967   -2.2488   -0.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7747    0.7778    0.2328 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7108   -0.4023   -0.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0516    0.6988   -2.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7657   -1.0384   -1.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7511    0.3441   -1.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0395   -0.6824   -0.3963 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8798    2.2747   -0.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9029    1.2437    0.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0987    2.9605    0.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9828    2.2304    0.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5671   -0.0737    0.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9450   -0.3871   -0.7234 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8419    1.3178   -2.4108 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0001   -0.1890   -2.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7027    0.9186   -0.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5038    2.4653   -0.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3005    2.3793   -1.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5462    2.5922   -2.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3809    0.2072   -3.4025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1324    1.0892   -3.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5669   -0.8355   -1.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5051   -1.0956   -2.6514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6840   -0.7578   -0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9874    0.9255   -0.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8524    1.5452   -2.6647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6465   -0.0816   -2.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9356   -0.1325   -1.2380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2287    1.4807   -0.6157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2952   -0.5164    0.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8901   -0.4518    2.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5857   -1.0485    0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8924   -1.6033    0.5972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4886   -0.1823   -0.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9240   -1.6727   -1.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6689   -0.0347   -1.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8689   -1.7461    1.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0196   -0.3464    1.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5908   -2.0181    1.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4601   -3.3449    0.1308 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2339   -3.5686    0.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2901   -3.3826   -1.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4119   -0.6067   -0.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2747   -2.0232   -1.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5205   -0.4616   -1.7680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2894    2.4056    3.7240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1365    3.2447    2.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7466    3.2419    3.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  1  0
 30 33  1  0
 21 34  1  0
 34 35  1  0
 35 36  1  0
 35 37  2  0
  1 38  1  0
  1 39  1  0
  1 40  1  0
  2 41  1  0
  2 42  1  0
  3 43  1  0
  3 44  1  0
  4 45  1  0
  4 46  1  0
  5 47  1  0
  5 48  1  0
  6 49  1  0
  6 50  1  0
  7 51  1  0
  7 52  1  0
  8 53  1  0
  8 54  1  0
  9 55  1  0
 10 56  1  0
 11 57  1  0
 11 58  1  0
 12 59  1  0
 12 60  1  0
 13 61  1  0
 13 62  1  0
 14 63  1  0
 14 64  1  0
 15 65  1  0
 15 66  1  0
 16 67  1  0
 16 68  1  0
 17 69  1  0
 17 70  1  0
 18 71  1  0
 18 72  1  0
 20 73  1  0
 20 74  1  0
 21 75  1  6
 22 76  1  0
 22 77  1  0
 28 78  1  0
 28 79  1  0
 29 80  1  0
 29 81  1  0
 31 82  1  0
 31 83  1  0
 31 84  1  0
 32 85  1  0
 32 86  1  0
 32 87  1  0
 33 88  1  0
 33 89  1  0
 33 90  1  0
 36 91  1  0
 36 92  1  0
 36 93  1  0
M  CHG  2  26  -1  30   1
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(2-Acetyloxy-3-octadec-9-enoxypropyl) 2-trimethylazaniumylethyl phosphate	HMDB
2-Acetyl-1-(9Z-octadecenyl)-sn-glycero-3-phosphocholine	HMDB
PC(O-18:1(9Z)/2:0)	HMDB

Chemical Formula

C₂₈H₅₆NO₇P

Average Molecular Weight

549.7205

Monoisotopic Molecular Weight

549.379439663

IUPAC Name

(2-{[(2R)-2-(acetyloxy)-3-[(9Z)-octadec-9-en-1-yloxy]propyl phosphonato]oxy}ethyl)trimethylazanium

Traditional Name

platelet-activating factor

CAS Registry Number

Not Available

SMILES

CCCCCCCC\C=C/CCCCCCCCOC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O

InChI Identifier

InChI=1S/C28H56NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-33-25-28(36-27(2)30)26-35-37(31,32)34-24-22-29(3,4)5/h13-14,28H,6-12,15-26H2,1-5H3/b14-13-/t28-/m1/s1

InChI Key

ZBOQHUSCQCEBGK-JLRCLJKCSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-alkyl,2-acetylglycero-3-phosphocholines. These are glycerophosphocholines that carry exactly one acetyl chain attached to the glycerol moiety through an ester linkage at the O2-position, and one alkyl chain attached through an ether linkage at the O1-position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Glycerophospholipids

Sub Class

Glycerophosphocholines

Direct Parent

1-alkyl,2-acetylglycero-3-phosphocholines

Alternative Parents

Substituents

1-alkyl,2-acetylglycero-3-phosphocholine
Phosphocholine
Glycerol ether
Dialkyl phosphate
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Tetraalkylammonium salt
Quaternary ammonium salt
Carboxylic acid ester
Carboxylic acid derivative
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Carbonyl group
Amine
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic salt
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

1-alkyl,2-acylglycerophosphocholines (LMGP01020154 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0011148)
Membrane (HMDB: HMDB0011148)

Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)
Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)

Equine

Horse (FooDB: FOOD00378)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Process

Not Available

Role

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	0.00015 g/L	ALOGPS
logP	3.14	ALOGPS
logP	2.54	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	1.86	ChemAxon
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	94.12 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	161.99 m³·mol⁻¹	ChemAxon
Polarizability	64.62 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]+	229.477	30932474
DeepCCS	[M-H]-	226.179	30932474
DeepCCS	[M-2H]-	260.429	30932474
DeepCCS	[M+Na]+	236.842	30932474
AllCCS	[M+H]+	243.1	32859911
AllCCS	[M+H-H2O]+	242.0	32859911
AllCCS	[M+NH4]+	244.1	32859911
AllCCS	[M+Na]+	244.4	32859911
AllCCS	[M-H]-	237.3	32859911
AllCCS	[M+Na-2H]-	240.7	32859911
AllCCS	[M+HCOO]-	244.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
PC(18:1(9Z)e/2:0)	CCCCCCCC\C=C/CCCCCCCCOC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O	3799.2	Standard polar	33892256
PC(18:1(9Z)e/2:0)	CCCCCCCC\C=C/CCCCCCCCOC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O	3163.2	Standard non polar	33892256
PC(18:1(9Z)e/2:0)	CCCCCCCC\C=C/CCCCCCCCOC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(C)=O	3464.9	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PC(18:1(9Z)e/2:0) 10V, Negative-QTOF	splash10-0002-2000090000-84f469e4bd59d199cb94	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PC(18:1(9Z)e/2:0) 20V, Negative-QTOF	splash10-0a4i-9000010000-952f2e9c39e8117ad1fa	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PC(18:1(9Z)e/2:0) 40V, Negative-QTOF	splash10-0a4i-9000000000-85cff02e4fdb79a1c253	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PC(18:1(9Z)e/2:0) 10V, Positive-QTOF	splash10-0udi-0000090000-6588c2f26ca1d1b5e3d1	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PC(18:1(9Z)e/2:0) 20V, Positive-QTOF	splash10-0udi-0000090000-6588c2f26ca1d1b5e3d1	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PC(18:1(9Z)e/2:0) 40V, Positive-QTOF	splash10-0f89-1913370000-d7f5323f0defed69ac48	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PC(18:1(9Z)e/2:0) 10V, Negative-QTOF	splash10-001i-0000090000-8ba907db3bef91bfc683	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PC(18:1(9Z)e/2:0) 20V, Negative-QTOF	splash10-001i-0000090000-8ba907db3bef91bfc683	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PC(18:1(9Z)e/2:0) 40V, Negative-QTOF	splash10-05fr-6000490000-0b979d1491b78d0bcdaf	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB027923

KNApSAcK ID

Not Available

Chemspider ID

24766792

KEGG Compound ID

C04598

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16759362

PDB ID

Not Available

ChEBI ID

847856

Food Biomarker Ontology

Not Available

VMH ID

PAF_HS

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
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 ]
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 ]
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 ]
Divecha N, Irvine RF: Phospholipid signaling. Cell. 1995 Jan 27;80(2):269-78. [PubMed:7834746 ]
Cevc, Gregor (1993). Phospholipids Handbook. Marcel Dekker.
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 82 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 82 proteins in total.

Show all enzymes and transporters

Showing metabocard for PC(18:1(9Z)e/2:0) (HMDB0011148)

MOL for HMDB0011148 (PC(18:1(9Z)e/2:0))

3D MOL for HMDB0011148 (PC(18:1(9Z)e/2:0))

3D SDF for HMDB0011148 (PC(18:1(9Z)e/2:0))

3D-SDF for HMDB0011148 (PC(18:1(9Z)e/2:0))

PDB for HMDB0011148 (PC(18:1(9Z)e/2:0))

3D PDB for HMDB0011148 (PC(18:1(9Z)e/2:0))

SMILES for HMDB0011148 (PC(18:1(9Z)e/2:0))

INCHI for HMDB0011148 (PC(18:1(9Z)e/2:0))

Structure for HMDB0011148 (PC(18:1(9Z)e/2:0))

3D Structure for HMDB0011148 (PC(18:1(9Z)e/2:0))

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra

Enzymes

Transporters