Hmdb loader

Showing metabocard for PC(36:1) (HMDB0007887)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (77)transporters (1) Show 78 proteinsXML
enzymes (77)transporters (1) Show 78 proteins
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2008-09-12 01:27:46 UTC
Update Date2023-07-07 20:53:58 UTC
HMDB IDHMDB0007887
Secondary Accession Numbers
  • HMDB07887
Metabolite Identification
Common NamePC(36:1)
DescriptionPC(14:0/22:1(13Z)) 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(14:0/22:1(13Z)), in particular, consists of one chain of myristic acid at the C-1 position and one chain of erucic acid at the C-2 position. The myristic acid moiety is derived from nutmeg and butter, while the erucic acid moiety is derived from seed oils and avocados. Phospholipids, are ubiquitous in nature and are key components of the lipid bilayer of cells, as well as being involved in metabolism and signaling.While most phospholipids have a saturated fatty acid on C-1 and an unsaturated fatty acid on C-2 of the glycerol backbone, the fatty acid distribution at the C-1 and C-2 positions of glycerol within phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. PCs can be synthesized via three different routes. In one route, choline is activated first by phosphorylation and then by coupling to CDP prior to attachment to phosphatidic acid. PCs can also synthesized by the addition of choline to CDP-activated 1,2-diacylglycerol. A third route to PC synthesis involves the conversion of either PS or PE to PC.
Structure
Data?1582752511
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0007887 (PC(36:1))


  Mrv0541 02231221492D          

 55 54  0  0  1  0            999 V2000
   18.3020  -11.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5967  -11.6675    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.8916  -11.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0071  -11.6675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1864  -11.6675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.5967  -12.4818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7123  -11.2604    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   20.1194  -11.9656    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   19.3052  -10.5552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4174  -10.8533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.1226  -11.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8278  -10.8533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5330  -11.2604    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   22.1258  -11.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1562  -10.3686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2382  -11.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1837  -11.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8982  -11.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6126  -11.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3271  -11.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0416  -11.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7561  -11.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4706  -11.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1851  -11.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8995  -11.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6140  -11.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3285  -11.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0429  -11.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7575  -11.6675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4719  -11.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4719  -10.4300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8782  -12.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5927  -12.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3072  -12.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0217  -12.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7362  -12.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4506  -12.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1651  -12.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8796  -12.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5940  -12.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3085  -12.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0230  -12.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7375  -12.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4520  -12.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1664  -12.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8809  -12.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5954  -12.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3099  -12.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0243  -12.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7389  -12.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4533  -12.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1678  -12.4818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8823  -12.8943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8823  -13.7193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2386  -12.3064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  6  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
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 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30  5  1  0  0  0  0
 30 31  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
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 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53  6  1  0  0  0  0
 53 54  2  0  0  0  0
  2 55  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
Download

3D MOL for HMDB0007887 (PC(36:1))

HMDB0007887
     RDKit          3D
PC(14:0/22:1(13Z))
140139  0  0  0  0  0  0  0  0999 V2000
   13.2137   -0.8767   -0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6578   -0.8137    1.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8788    0.0127    2.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8430    1.4579    2.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619    1.9031    0.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2467    3.4033    0.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4877    4.1473    1.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0118    3.9809    1.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5436    2.6407    1.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7786    1.9918    1.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2933    2.5384   -0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7586    1.7154   -1.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3204    0.3015   -1.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8280    0.0894   -1.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2256    0.7209   -2.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7268    0.5401   -2.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3007   -0.9063   -2.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7971   -0.9187   -2.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1834   -0.2526   -1.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5219   -0.9428   -0.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8346   -0.1478    0.7562 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3916   -0.1382    0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1488    0.8049   -0.2128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4103   -1.1728    0.8849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7991   -1.2190    0.6096 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6828   -1.2752    1.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0450   -1.3163    1.3735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6454   -0.3053    0.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9802    0.7242    0.3911 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0722   -0.4492    0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5831    0.7439   -0.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6056    2.0119    0.2887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5434    1.8366    1.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6014    3.0784    2.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5608    2.8602    3.4626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9435    2.5527    2.9624 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4712    3.6578    2.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8806    3.2778    1.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3433    4.4453    0.7493 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.7244    4.1297    0.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1316    5.3239   -0.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4991    5.1247   -1.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9891   -2.4682   -0.2637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2501   -2.3504   -1.4312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3980   -3.6647   -2.4577 P   0  0  0  0  0  5  0  0  0  0  0  0
   -0.1631   -4.5593   -2.4153 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4526   -3.0763   -4.0637 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.7818   -4.5672   -2.2231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5800   -5.7535   -1.5332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284   -6.4470   -1.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8372   -7.6921   -0.7132 N   0  0  0  0  0  4  0  0  0  0  0  0
   -5.1222   -8.3835   -0.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6659   -7.4722    0.7248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7925   -8.5468   -1.2265 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9058   -0.3681   -0.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1815   -0.5747   -0.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2292   -1.9930   -0.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7367   -0.4416    1.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7534   -1.8519    1.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2767   -0.1653    3.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7854   -0.3246    2.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8703    1.9380    2.0968 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2025    1.9093    2.8329 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3189    1.4796    0.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9856    1.5733   -0.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3146    3.8098    0.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9429    3.6640   -0.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8175    3.8498    2.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7131    5.2727    1.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6877    4.4635    0.7119 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5908    4.6942    2.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8589    2.1317    2.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4665    0.9660    1.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4682    3.6032   -0.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1617    2.4932   -0.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3985    2.2151   -2.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8592    1.7628   -1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7158   -0.2655   -0.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7246   -0.2045   -2.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3115    0.3783   -0.5067 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685   -1.0014   -1.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4287    1.8027   -2.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7397    0.2082   -3.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3607    1.1082   -3.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3496    1.0015   -1.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7624   -1.3417   -3.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6022   -1.4659   -1.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4275   -0.4851   -3.8035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4721   -1.9947   -2.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0728   -0.3361   -1.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3748    0.8154   -1.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9765   -1.9296   -0.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5867   -1.0591   -0.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9825   -0.7809    1.6688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2740    0.8629    0.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0229   -0.3086    0.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5039   -0.4987    2.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5152   -2.2538    2.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7134   -0.7816    1.0675 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  47  -1  51   1
M  END
Download

3D SDF for HMDB0007887 (PC(36:1))


  Mrv0541 02231221492D          

 55 54  0  0  1  0            999 V2000
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   19.0071  -11.6675    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5967  -12.4818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.7123  -11.2604    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
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 53  6  1  0  0  0  0
 53 54  2  0  0  0  0
  2 55  1  1  0  0  0
M  CHG  2   8  -1  13   1
M  END
> <DATABASE_ID>
HMDB0007887

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C44H86NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-17-15-13-11-9-7-2/h19-20,42H,6-18,21-41H2,1-5H3/b20-19-/t42-/m1/s1

> <INCHI_KEY>
LOVKBDFNFACEND-HSEDGGQWSA-N

> <FORMULA>
C44H86NO8P

> <MOLECULAR_WEIGHT>
788.1293

> <EXACT_MASS>
787.609105245

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
98.09693147551185

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-{[(2R)-2-[(13Z)-docos-13-enoyloxy]-3-(tetradecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

> <ALOGPS_LOGP>
5.88

> <JCHEM_LOGP>
9.53014938252825

> <ALOGPS_LOGS>
-7.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8550572064469137

> <JCHEM_PKA_STRONGEST_BASIC>
-6.744159309169687

> <JCHEM_POLAR_SURFACE_AREA>
111.19

> <JCHEM_REFRACTIVITY>
235.38570000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.95e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lecithin

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0007887 (PC(36:1))

HMDB0007887
     RDKit          3D
PC(14:0/22:1(13Z))
140139  0  0  0  0  0  0  0  0999 V2000
   13.2137   -0.8767   -0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6578   -0.8137    1.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8788    0.0127    2.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8430    1.4579    2.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619    1.9031    0.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2467    3.4033    0.6891 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4877    4.1473    1.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0118    3.9809    1.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5436    2.6407    1.8806 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7786    1.9918    1.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2933    2.5384   -0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7586    1.7154   -1.3874 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3204    0.3015   -1.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8280    0.0894   -1.4178 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2256    0.7209   -2.6669 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7268    0.5401   -2.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3916   -0.1382    0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1488    0.8049   -0.2128 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  47  -1  51   1
M  END
Download

PDB for HMDB0007887 (PC(36:1))

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
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HETATM   46  C   UNK     0      22.178 -23.299   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      23.511 -24.069   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      24.845 -23.299   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      26.179 -24.069   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      27.513 -23.299   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      28.846 -24.069   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      30.180 -23.299   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      31.514 -24.069   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      31.514 -25.609   0.000  0.00  0.00           O+0
HETATM   55  H   UNK     0      34.045 -22.972   0.000  0.00  0.00           H+0
CONECT    1    2    4                                                       
CONECT    2    1    3    6   55                                             
CONECT    3    2    5                                                       
CONECT    4    1    7                                                       
CONECT    5    3   30                                                       
CONECT    6    2   53                                                       
CONECT    7    4    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
CONECT   17   18                                                            
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29    5   31                                                  
CONECT   31   30                                                            
CONECT   32   33                                                            
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   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    6   54                                                  
CONECT   54   53                                                            
CONECT   55    2                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  108    0
END
Download

3D PDB for HMDB0007887 (PC(36:1))

COMPND    HMDB0007887
HETATM    1  C1  UNL     1      13.214  -0.877  -0.106  1.00  0.00           C  
HETATM    2  C2  UNL     1      13.658  -0.814   1.303  1.00  0.00           C  
HETATM    3  C3  UNL     1      12.879   0.013   2.224  1.00  0.00           C  
HETATM    4  C4  UNL     1      12.843   1.458   2.016  1.00  0.00           C  
HETATM    5  C5  UNL     1      12.262   1.903   0.718  1.00  0.00           C  
HETATM    6  C6  UNL     1      12.247   3.403   0.689  1.00  0.00           C  
HETATM    7  C7  UNL     1      11.488   4.147   1.698  1.00  0.00           C  
HETATM    8  C8  UNL     1      10.012   3.981   1.672  1.00  0.00           C  
HETATM    9  C9  UNL     1       9.544   2.641   1.881  1.00  0.00           C  
HETATM   10  C10 UNL     1       8.779   1.992   1.044  1.00  0.00           C  
HETATM   11  C11 UNL     1       8.293   2.538  -0.217  1.00  0.00           C  
HETATM   12  C12 UNL     1       8.759   1.715  -1.387  1.00  0.00           C  
HETATM   13  C13 UNL     1       8.320   0.302  -1.393  1.00  0.00           C  
HETATM   14  C14 UNL     1       6.828   0.089  -1.418  1.00  0.00           C  
HETATM   15  C15 UNL     1       6.226   0.721  -2.667  1.00  0.00           C  
HETATM   16  C16 UNL     1       4.727   0.540  -2.733  1.00  0.00           C  
HETATM   17  C17 UNL     1       4.301  -0.906  -2.770  1.00  0.00           C  
HETATM   18  C18 UNL     1       2.797  -0.919  -2.854  1.00  0.00           C  
HETATM   19  C19 UNL     1       2.183  -0.253  -1.662  1.00  0.00           C  
HETATM   20  C20 UNL     1       2.522  -0.943  -0.364  1.00  0.00           C  
HETATM   21  C21 UNL     1       1.835  -0.148   0.756  1.00  0.00           C  
HETATM   22  C22 UNL     1       0.392  -0.138   0.451  1.00  0.00           C  
HETATM   23  O1  UNL     1      -0.149   0.805  -0.213  1.00  0.00           O  
HETATM   24  O2  UNL     1      -0.410  -1.173   0.885  1.00  0.00           O  
HETATM   25  C23 UNL     1      -1.799  -1.219   0.610  1.00  0.00           C  
HETATM   26  C24 UNL     1      -2.683  -1.275   1.804  1.00  0.00           C  
HETATM   27  O3  UNL     1      -4.045  -1.316   1.373  1.00  0.00           O  
HETATM   28  C25 UNL     1      -4.645  -0.305   0.668  1.00  0.00           C  
HETATM   29  O4  UNL     1      -3.980   0.724   0.391  1.00  0.00           O  
HETATM   30  C26 UNL     1      -6.072  -0.449   0.240  1.00  0.00           C  
HETATM   31  C27 UNL     1      -6.583   0.744  -0.495  1.00  0.00           C  
HETATM   32  C28 UNL     1      -6.606   2.012   0.289  1.00  0.00           C  
HETATM   33  C29 UNL     1      -7.543   1.837   1.480  1.00  0.00           C  
HETATM   34  C30 UNL     1      -7.601   3.078   2.319  1.00  0.00           C  
HETATM   35  C31 UNL     1      -8.561   2.860   3.463  1.00  0.00           C  
HETATM   36  C32 UNL     1      -9.943   2.553   2.962  1.00  0.00           C  
HETATM   37  C33 UNL     1     -10.471   3.658   2.105  1.00  0.00           C  
HETATM   38  C34 UNL     1     -11.881   3.278   1.623  1.00  0.00           C  
HETATM   39  C35 UNL     1     -12.343   4.445   0.749  1.00  0.00           C  
HETATM   40  C36 UNL     1     -13.724   4.130   0.234  1.00  0.00           C  
HETATM   41  C37 UNL     1     -14.132   5.324  -0.627  1.00  0.00           C  
HETATM   42  C38 UNL     1     -15.499   5.125  -1.202  1.00  0.00           C  
HETATM   43  C39 UNL     1      -1.989  -2.468  -0.264  1.00  0.00           C  
HETATM   44  O5  UNL     1      -1.250  -2.350  -1.431  1.00  0.00           O  
HETATM   45  P1  UNL     1      -1.398  -3.665  -2.458  1.00  0.00           P  
HETATM   46  O6  UNL     1      -0.163  -4.559  -2.415  1.00  0.00           O  
HETATM   47  O7  UNL     1      -1.453  -3.076  -4.064  1.00  0.00           O1-
HETATM   48  O8  UNL     1      -2.782  -4.567  -2.223  1.00  0.00           O  
HETATM   49  C40 UNL     1      -2.580  -5.754  -1.533  1.00  0.00           C  
HETATM   50  C41 UNL     1      -3.928  -6.447  -1.414  1.00  0.00           C  
HETATM   51  N1  UNL     1      -3.837  -7.692  -0.713  1.00  0.00           N1+
HETATM   52  C42 UNL     1      -5.122  -8.383  -0.881  1.00  0.00           C  
HETATM   53  C43 UNL     1      -3.666  -7.472   0.725  1.00  0.00           C  
HETATM   54  C44 UNL     1      -2.792  -8.547  -1.227  1.00  0.00           C  
HETATM   55  H1  UNL     1      13.906  -0.368  -0.813  1.00  0.00           H  
HETATM   56  H2  UNL     1      12.181  -0.575  -0.316  1.00  0.00           H  
HETATM   57  H3  UNL     1      13.229  -1.993  -0.401  1.00  0.00           H  
HETATM   58  H4  UNL     1      14.737  -0.442   1.330  1.00  0.00           H  
HETATM   59  H5  UNL     1      13.753  -1.852   1.754  1.00  0.00           H  
HETATM   60  H6  UNL     1      13.277  -0.165   3.274  1.00  0.00           H  
HETATM   61  H7  UNL     1      11.785  -0.325   2.280  1.00  0.00           H  
HETATM   62  H8  UNL     1      13.870   1.938   2.097  1.00  0.00           H  
HETATM   63  H9  UNL     1      12.203   1.909   2.833  1.00  0.00           H  
HETATM   64  H10 UNL     1      11.319   1.480   0.420  1.00  0.00           H  
HETATM   65  H11 UNL     1      12.986   1.573  -0.134  1.00  0.00           H  
HETATM   66  H12 UNL     1      13.315   3.810   0.712  1.00  0.00           H  
HETATM   67  H13 UNL     1      11.943   3.664  -0.370  1.00  0.00           H  
HETATM   68  H14 UNL     1      11.817   3.850   2.755  1.00  0.00           H  
HETATM   69  H15 UNL     1      11.713   5.273   1.626  1.00  0.00           H  
HETATM   70  H16 UNL     1       9.688   4.463   0.712  1.00  0.00           H  
HETATM   71  H17 UNL     1       9.591   4.694   2.485  1.00  0.00           H  
HETATM   72  H18 UNL     1       9.859   2.132   2.834  1.00  0.00           H  
HETATM   73  H19 UNL     1       8.466   0.966   1.288  1.00  0.00           H  
HETATM   74  H20 UNL     1       8.468   3.603  -0.419  1.00  0.00           H  
HETATM   75  H21 UNL     1       7.162   2.493  -0.122  1.00  0.00           H  
HETATM   76  H22 UNL     1       8.399   2.215  -2.318  1.00  0.00           H  
HETATM   77  H23 UNL     1       9.859   1.763  -1.429  1.00  0.00           H  
HETATM   78  H24 UNL     1       8.716  -0.265  -0.525  1.00  0.00           H  
HETATM   79  H25 UNL     1       8.725  -0.205  -2.293  1.00  0.00           H  
HETATM   80  H26 UNL     1       6.312   0.378  -0.507  1.00  0.00           H  
HETATM   81  H27 UNL     1       6.668  -1.001  -1.544  1.00  0.00           H  
HETATM   82  H28 UNL     1       6.429   1.803  -2.737  1.00  0.00           H  
HETATM   83  H29 UNL     1       6.740   0.208  -3.525  1.00  0.00           H  
HETATM   84  H30 UNL     1       4.361   1.108  -3.604  1.00  0.00           H  
HETATM   85  H31 UNL     1       4.350   1.001  -1.770  1.00  0.00           H  
HETATM   86  H32 UNL     1       4.762  -1.342  -3.685  1.00  0.00           H  
HETATM   87  H33 UNL     1       4.602  -1.466  -1.872  1.00  0.00           H  
HETATM   88  H34 UNL     1       2.427  -0.485  -3.803  1.00  0.00           H  
HETATM   89  H35 UNL     1       2.472  -1.995  -2.809  1.00  0.00           H  
HETATM   90  H36 UNL     1       1.073  -0.336  -1.800  1.00  0.00           H  
HETATM   91  H37 UNL     1       2.375   0.815  -1.554  1.00  0.00           H  
HETATM   92  H38 UNL     1       1.976  -1.930  -0.408  1.00  0.00           H  
HETATM   93  H39 UNL     1       3.587  -1.059  -0.172  1.00  0.00           H  
HETATM   94  H40 UNL     1       1.982  -0.781   1.669  1.00  0.00           H  
HETATM   95  H41 UNL     1       2.274   0.863   0.853  1.00  0.00           H  
HETATM   96  H42 UNL     1      -2.023  -0.309   0.024  1.00  0.00           H  
HETATM   97  H43 UNL     1      -2.504  -0.499   2.544  1.00  0.00           H  
HETATM   98  H44 UNL     1      -2.515  -2.254   2.334  1.00  0.00           H  
HETATM   99  H45 UNL     1      -6.713  -0.782   1.067  1.00  0.00           H  
HETATM  100  H46 UNL     1      -6.045  -1.293  -0.512  1.00  0.00           H  
HETATM  101  H47 UNL     1      -7.641   0.503  -0.789  1.00  0.00           H  
HETATM  102  H48 UNL     1      -6.027   0.827  -1.450  1.00  0.00           H  
HETATM  103  H49 UNL     1      -5.606   2.317   0.589  1.00  0.00           H  
HETATM  104  H50 UNL     1      -7.035   2.821  -0.355  1.00  0.00           H  
HETATM  105  H51 UNL     1      -7.189   1.003   2.095  1.00  0.00           H  
HETATM  106  H52 UNL     1      -8.553   1.635   1.038  1.00  0.00           H  
HETATM  107  H53 UNL     1      -6.570   3.309   2.722  1.00  0.00           H  
HETATM  108  H54 UNL     1      -7.882   3.936   1.695  1.00  0.00           H  
HETATM  109  H55 UNL     1      -8.556   3.713   4.187  1.00  0.00           H  
HETATM  110  H56 UNL     1      -8.242   1.974   4.086  1.00  0.00           H  
HETATM  111  H57 UNL     1      -9.937   1.587   2.429  1.00  0.00           H  
HETATM  112  H58 UNL     1     -10.655   2.403   3.831  1.00  0.00           H  
HETATM  113  H59 UNL     1      -9.812   3.833   1.222  1.00  0.00           H  
HETATM  114  H60 UNL     1     -10.509   4.605   2.664  1.00  0.00           H  
HETATM  115  H61 UNL     1     -11.831   2.386   0.973  1.00  0.00           H  
HETATM  116  H62 UNL     1     -12.539   3.132   2.483  1.00  0.00           H  
HETATM  117  H63 UNL     1     -11.608   4.532  -0.096  1.00  0.00           H  
HETATM  118  H64 UNL     1     -12.294   5.375   1.317  1.00  0.00           H  
HETATM  119  H65 UNL     1     -13.697   3.262  -0.457  1.00  0.00           H  
HETATM  120  H66 UNL     1     -14.434   3.980   1.051  1.00  0.00           H  
HETATM  121  H67 UNL     1     -14.082   6.248  -0.007  1.00  0.00           H  
HETATM  122  H68 UNL     1     -13.389   5.369  -1.464  1.00  0.00           H  
HETATM  123  H69 UNL     1     -16.220   5.739  -0.612  1.00  0.00           H  
HETATM  124  H70 UNL     1     -15.762   4.035  -1.164  1.00  0.00           H  
HETATM  125  H71 UNL     1     -15.492   5.480  -2.267  1.00  0.00           H  
HETATM  126  H72 UNL     1      -3.060  -2.519  -0.524  1.00  0.00           H  
HETATM  127  H73 UNL     1      -1.731  -3.364   0.317  1.00  0.00           H  
HETATM  128  H74 UNL     1      -1.876  -6.376  -2.125  1.00  0.00           H  
HETATM  129  H75 UNL     1      -2.120  -5.570  -0.534  1.00  0.00           H  
HETATM  130  H76 UNL     1      -4.284  -6.606  -2.445  1.00  0.00           H  
HETATM  131  H77 UNL     1      -4.628  -5.775  -0.901  1.00  0.00           H  
HETATM  132  H78 UNL     1      -5.953  -7.794  -0.431  1.00  0.00           H  
HETATM  133  H79 UNL     1      -5.120  -9.357  -0.329  1.00  0.00           H  
HETATM  134  H80 UNL     1      -5.347  -8.597  -1.931  1.00  0.00           H  
HETATM  135  H81 UNL     1      -4.418  -6.737   1.068  1.00  0.00           H  
HETATM  136  H82 UNL     1      -3.790  -8.466   1.236  1.00  0.00           H  
HETATM  137  H83 UNL     1      -2.635  -7.105   0.858  1.00  0.00           H  
HETATM  138  H84 UNL     1      -1.877  -8.412  -0.621  1.00  0.00           H  
HETATM  139  H85 UNL     1      -2.507  -8.300  -2.274  1.00  0.00           H  
HETATM  140  H86 UNL     1      -3.121  -9.607  -1.239  1.00  0.00           H  
CONECT    1    2   55   56   57
CONECT    2    3   58   59
CONECT    3    4   60   61
CONECT    4    5   62   63
CONECT    5    6   64   65
CONECT    6    7   66   67
CONECT    7    8   68   69
CONECT    8    9   70   71
CONECT    9   10   10   72
CONECT   10   11   73
CONECT   11   12   74   75
CONECT   12   13   76   77
CONECT   13   14   78   79
CONECT   14   15   80   81
CONECT   15   16   82   83
CONECT   16   17   84   85
CONECT   17   18   86   87
CONECT   18   19   88   89
CONECT   19   20   90   91
CONECT   20   21   92   93
CONECT   21   22   94   95
CONECT   22   23   23   24
CONECT   24   25
CONECT   25   26   43   96
CONECT   26   27   97   98
CONECT   27   28
CONECT   28   29   29   30
CONECT   30   31   99  100
CONECT   31   32  101  102
CONECT   32   33  103  104
CONECT   33   34  105  106
CONECT   34   35  107  108
CONECT   35   36  109  110
CONECT   36   37  111  112
CONECT   37   38  113  114
CONECT   38   39  115  116
CONECT   39   40  117  118
CONECT   40   41  119  120
CONECT   41   42  121  122
CONECT   42  123  124  125
CONECT   43   44  126  127
CONECT   44   45
CONECT   45   46   46   47   48
CONECT   48   49
CONECT   49   50  128  129
CONECT   50   51  130  131
CONECT   51   52   53   54
CONECT   52  132  133  134
CONECT   53  135  136  137
CONECT   54  138  139  140
END
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SMILES for HMDB0007887 (PC(36:1))

CCCCCCCCCCCCCC(=O)OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC
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INCHI for HMDB0007887 (PC(36:1))

InChI=1S/C44H86NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-17-15-13-11-9-7-2/h19-20,42H,6-18,21-41H2,1-5H3/b20-19-/t42-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Myristoyl-2-erucoyl-sn-glycero-3-phosphocholineHMDB
Gpcho(14:0/22:1)HMDB
Gpcho(14:0/22:1n9)HMDB
Gpcho(14:0/22:1W9)HMDB
Gpcho(36:1)HMDB
LecithinHMDB
PC Aa C36:1HMDB
PC(14:0/22:1)HMDB
PC(14:0/22:1n9)HMDB
PC(14:0/22:1W9)HMDB
PC(36:1)HMDB
Phosphatidylcholine(14:0/22:1)HMDB
Phosphatidylcholine(14:0/22:1n9)HMDB
Phosphatidylcholine(14:0/22:1W9)HMDB
Phosphatidylcholine(36:1)HMDB
1-Tetradecanoyl-2-(13Z-docosenoyl)-sn-glycero-3-phosphocholineHMDB
PC(14:0/22:1(13Z))Lipid Annotator
Chemical FormulaC44H86NO8P
Average Molecular Weight788.1293
Monoisotopic Molecular Weight787.609105245
IUPAC Name(2-{[(2R)-2-[(13Z)-docos-13-enoyloxy]-3-(tetradecanoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
Traditional Namelecithin
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCC(=O)OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC
InChI Identifier
InChI=1S/C44H86NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-24-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-17-15-13-11-9-7-2/h19-20,42H,6-18,21-41H2,1-5H3/b20-19-/t42-/m1/s1
InChI KeyLOVKBDFNFACEND-HSEDGGQWSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phosphatidylcholines. These are glycerophosphocholines in which the two free -OH are attached to one fatty acid each through an ester linkage.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphocholines
Direct ParentPhosphatidylcholines
Alternative Parents
Substituents
  • Diacylglycero-3-phosphocholine
  • Phosphocholine
  • Fatty acid ester
  • Dialkyl phosphate
  • Dicarboxylic acid or derivatives
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Alkyl phosphate
  • Fatty acyl
  • Quaternary ammonium salt
  • Tetraalkylammonium salt
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxide
  • Organopnictogen compound
  • Amine
  • Organic salt
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular 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 Solubility2.0e-05 g/LALOGPS
logP5.88ALOGPS
logP9.53ChemAxon
logS-7.6ALOGPS
pKa (Strongest Acidic)1.86ChemAxon
pKa (Strongest Basic)-6.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area111.19 ŲChemAxon
Rotatable Bond Count43ChemAxon
Refractivity235.39 m³·mol⁻¹ChemAxon
Polarizability98.1 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]+277.90830932474
DeepCCS[M-H]-276.08330932474
DeepCCS[M-2H]-309.32530932474
DeepCCS[M+Na]+283.51430932474
AllCCS[M+H]+293.932859911
AllCCS[M+H-H2O]+293.732859911
AllCCS[M+NH4]+294.032859911
AllCCS[M+Na]+294.132859911
AllCCS[M-H]-286.632859911
AllCCS[M+Na-2H]-290.932859911
AllCCS[M+HCOO]-295.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PC(14:0/22:1(13Z))CCCCCCCCCCCCCC(=O)OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC4952.0Standard polar33892256
PC(14:0/22:1(13Z))CCCCCCCCCCCCCC(=O)OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC4595.5Standard non polar33892256
PC(14:0/22:1(13Z))CCCCCCCCCCCCCC(=O)OC[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC\C=C/CCCCCCCC5158.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - PC(36:1) GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-13Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(36:1) 10V, Positive-QTOFsplash10-000i-9155311500-d1fd1d3a92225a64caeb2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(36:1) 20V, Positive-QTOFsplash10-022i-6696112100-8c664001155129bdf1382017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(36:1) 40V, Positive-QTOFsplash10-0019-9383012200-dbd8b8d6f35683fe52ee2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(36:1) 10V, Negative-QTOFsplash10-0550-0093000300-7df6ff11b9e8d3845c612017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(36:1) 20V, Negative-QTOFsplash10-056r-0192001100-66f413d77a1d7341ffe92017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(36:1) 40V, Negative-QTOFsplash10-056r-6397000000-abef2689896f7b3104fb2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(36:1) 10V, Positive-QTOFsplash10-0006-0000000900-973b6e2c5af7633f95b62021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(36:1) 20V, Positive-QTOFsplash10-0006-0000000900-7a868a8ad9eb6f9e7bbd2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(36:1) 40V, Positive-QTOFsplash10-08gi-0202469400-7585447a1d6e7bbc06d92021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(36:1) 10V, Negative-QTOFsplash10-00di-0000000090-c7d2a706ee4c08cac0042021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(36:1) 20V, Negative-QTOFsplash10-00di-0011000090-4eb1120dbd3d5f1e89ba2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(36:1) 40V, Negative-QTOFsplash10-00ii-0099000090-575770130bdd3e9145f32021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(36:1) 10V, Positive-QTOFsplash10-03di-0000000090-5649a580e0942e9991452021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(36:1) 20V, Positive-QTOFsplash10-03di-0000000190-fad619901ff8ea0e25d72021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(36:1) 40V, Positive-QTOFsplash10-004k-0700329110-0b17e89841d3afefd6722021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(36:1) 10V, Negative-QTOFsplash10-000i-0000000900-11c57723ac725e930e502021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(36:1) 20V, Negative-QTOFsplash10-002r-0015030900-b190aa168cc0722083772021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(36:1) 40V, Negative-QTOFsplash10-004i-2095100000-7598cb40a7fa645d8ead2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(36:1) 10V, Positive-QTOFsplash10-000i-0000000900-575f764ae3b8a734c0072021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(36:1) 20V, Positive-QTOFsplash10-0019-0600000900-1e34e2e526af2e3adeda2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PC(36:1) 40V, Positive-QTOFsplash10-001i-1900221300-98da8e058c426c30fd322021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Blood
  • Feces
  • Saliva
  • Urine
Tissue Locations
  • All Tissues
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified20.00-100.0 uMAdult (>18 years old)BothNormal details
BloodDetected and Quantified57.1 +/- 13.5 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 Quantified60.62(19.39) uMAdult (>18 years old)BothNormal details
BloodDetected and Quantified40.80 (33.8-47.9) uMInfant (0-1 year old)Not Available
Normal		 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)BothNormal
    • 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
UrineDetected and Quantified0.0241 +/- 0.0705 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Normal
    • Analysis of 30 no...
 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
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 Quantified49.24(14.45) uMAdult (>18 years old)BothHeart failure with preserved ejection fraction 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
UrineDetected and Quantified0.0072 +/- 0.0084 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Eosinophilic esophagitis
    • Analysis of 30 no...
 details
UrineDetected and Quantified0.0093 +/- 0.0132 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Gastroesophageal reflux disease
    • Analysis of 30 no...
 details
Predicted Concentrations
BiospecimenValueOriginal ageOriginal sexOriginal conditionComments
Blood0.014 +/- 0.019 uMAdult (>18 years old)BothNormal (Most Probable)Calculated using MetaboAnalyst
Blood4.767 +/- 6.784 uMAdult (>18 years old)BothNormal (Upper Limit)Calculated using MetaboAnalyst
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 ]
Eosinophilic esophagitis
  1. Slae, M., Huynh, H., Wishart, D.S. (2014). Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work). NA.
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 IDFDB025079
KNApSAcK IDNot Available
Chemspider ID24766563
KEGG Compound IDC00157
BioCyc IDPhosphatidylcholines-36-1
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound53478609
PDB IDNot Available
ChEBI ID89516
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDMDB00000501
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

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

Show all enzymes and transporters

Enzymes

Enzyme Details
1. Acyl-protein thioesterase 1
General function:
Involved in hydrolase activity
Specific function:
Hydrolyzes fatty acids from S-acylated cysteine residues in proteins such as trimeric G alpha proteins or HRAS. Has depalmitoylating activity and also low lysophospholipase activity.
Gene Name:
LYPLA1
Uniprot ID:
O75608
Molecular weight:
24669.355
Enzyme Details
2. Group XV phospholipase A2
General function:
Involved in phosphatidylcholine-sterol O-acyltransferase activity
Specific function:
Has transacylase and calcium-independent phospholipase A2 activity. Catalyzes the formation of 1-O-acyl-N-acetylsphingosine and the concomitant release of a lyso-phospholipid (By similarity). May have weak lysophospholipase activity.
Gene Name:
PLA2G15
Uniprot ID:
Q8NCC3
Molecular weight:
Not Available
Enzyme Details
3. Calcium-dependent phospholipase A2
General function:
Involved in phospholipase A2 activity
Specific function:
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. This isozyme hydrolyzes more efficiently L-alpha-1-palmitoyl-2-oleoyl phosphatidylcholine than L-alpha-1-palmitoyl-2-arachidonyl phosphatidylcholine, L-alpha-1-palmitoyl-2-arachidonyl phosphatidylethanolamine, or L-alpha-1-stearoyl-2-arachidonyl phosphatidylinositol. May be involved in the production of lung surfactant, the remodeling or regulation of cardiac muscle.
Gene Name:
PLA2G5
Uniprot ID:
P39877
Molecular weight:
15674.065
Enzyme Details
4. Group IIF secretory phospholipase A2
General function:
Involved in phospholipase A2 activity
Specific function:
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. Hydrolyzes phosphatidylglycerol versus phosphatidylcholine with a 15-fold preference.
Gene Name:
PLA2G2F
Uniprot ID:
Q9BZM2
Molecular weight:
23256.29
Enzyme Details
5. Cytosolic phospholipase A2
General function:
Involved in metabolic process
Specific function:
Selectively hydrolyzes arachidonyl phospholipids in the sn-2 position releasing arachidonic acid. Together with its lysophospholipid activity, it is implicated in the initiation of the inflammatory response.
Gene Name:
PLA2G4A
Uniprot ID:
P47712
Molecular weight:
85210.19
Enzyme Details
6. Phospholipase A2
General function:
Involved in phospholipase A2 activity
Specific function:
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides.
Gene Name:
PLA2G1B
Uniprot ID:
P04054
Molecular weight:
16359.535
Enzyme Details
7. Group XIIB secretory phospholipase A2-like protein
General function:
Involved in phospholipase A2 activity
Specific function:
Not known; does not seem to have catalytic activity.
Gene Name:
PLA2G12B
Uniprot ID:
Q9BX93
Molecular weight:
Not Available
Enzyme Details
8. Group 10 secretory phospholipase A2
General function:
Involved in phospholipase A2 activity
Specific function:
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. Has a powerful potency for releasing arachidonic acid from cell membrane phospholipids. Prefers phosphatidylethanolamine and phosphatidylcholine liposomes to those of phosphatidylserine.
Gene Name:
PLA2G10
Uniprot ID:
O15496
Molecular weight:
18153.04
Enzyme Details
9. Group IIE secretory phospholipase A2
General function:
Involved in phospholipase A2 activity
Specific function:
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. Has a preference for arachidonic-containing phospholipids.
Gene Name:
PLA2G2E
Uniprot ID:
Q9NZK7
Molecular weight:
15988.525
Enzyme Details
10. Acyl-protein thioesterase 2
General function:
Involved in hydrolase activity
Specific function:
May hydrolyze fatty acids from S-acylated cysteine residues in proteins such as trimeric G alpha proteins or HRAS. Has lysophospholipase activity (By similarity). Deacylates GAP43.
Gene Name:
LYPLA2
Uniprot ID:
O95372
Molecular weight:
24736.71

Transporters

Enzyme Details
1. Multidrug resistance protein 3
General function:
Involved in ATP binding
Specific function:
Mediates ATP-dependent export of organic anions and drugs from the cytoplasm. Hydrolyzes ATP with low efficiency. Human MDR3 is not capable of conferring drug resistance. Mediates the translocation of phosphatidylcholine across the canalicular membrane of the hepatocyte
Gene Name:
ABCB4
Uniprot ID:
P21439
Molecular weight:
141521.8

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

Show all enzymes and transporters