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Showing metabocard for PE(MonoMe(11,3)/MonoMe(13,5)) (HMDB0061523)

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enzymes (43) Show 43 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2014-04-11 22:02:37 UTC
Update Date2022-11-30 19:11:53 UTC
HMDB IDHMDB0061523
Secondary Accession Numbers
  • HMDB61523
Metabolite Identification
Common NamePE(MonoMe(11,3)/MonoMe(13,5))
DescriptionPE(MonoMe(11,3)/MonoMe(13,5)) is a phosphatidylethanolamine (PE or GPEtn). It is a glycerophospholipid in which a phosphorylethanolamine moiety occupies a glycerol substitution site. As is the case with diacylglycerols, glycerophosphoethanolamines 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. PE(MonoMe(11,3)/MonoMe(13,5)), in particular, consists of one chain of 12,15-epoxy-13-methyleicosa-12,14-dienoic at the C-1 position and one chain of 14,17-epoxy-15,16-dimethyldocosa-14,16-dienoic at the C-2 position. The 12,15-epoxy-13-methyleicosa-12,14-dienoic moiety is derived from fish oil, while the 14,17-epoxy-15,16-dimethyldocosa-14,16-dienoic moiety is derived from X. 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. PEs are neutral zwitterions at physiological pH. They mostly have palmitic or stearic acid on carbon 1 and a long chain unsaturated fatty acid (e.g. 18:2, 20:4 and 22:6) on carbon 2. PE synthesis can occur via two pathways. The first requires that ethanolamine be activated by phosphorylation and then coupled to CDP. The ethanolamine is then transferred from CDP-ethanolamine to phosphatidic acid to yield PE. The second involves the decarboxylation of PS.
Structure
Data?1563866198
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0061523 (PE(MonoMe(11,3)/MonoMe(13,5)))

1-12,15-epoxy-13-methyleicosa-12,14-dienoyl-2-14,17-epoxy-15,16-dimethyldocosa-14,16-dienoyl-sn-glycero-3-phosphoethanolamine
  Mrv1652303032023512D          

 61 62  0  0  1  0            999 V2000
    7.1799  -22.5099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4655  -22.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7510  -22.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0365  -22.0974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0365  -21.2724    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.2115  -21.2724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8615  -21.2724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0365  -20.4474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7510  -20.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7510  -19.2099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0365  -18.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3221  -19.2099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6076  -18.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6076  -17.9724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8931  -19.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1786  -18.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4642  -19.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7497  -18.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0352  -19.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6792  -18.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3937  -19.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1082  -18.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8227  -19.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2516  -19.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0053  -18.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3778  -19.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8627  -20.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6832  -19.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4655  -18.7974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1799  -19.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1799  -20.0349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6089  -19.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3233  -18.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0378  -19.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7523  -18.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4668  -19.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1812  -18.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8957  -19.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6102  -18.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3246  -19.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0391  -18.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7536  -19.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4681  -18.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5543  -17.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9412  -17.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3613  -17.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6968  -17.0517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7738  -18.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2217  -19.1329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5942  -18.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9298  -19.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7503  -19.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0858  -20.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9063  -20.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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  5  7  2  0  0  0  0
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 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
M  END
Download

3D MOL for HMDB0061523 (PE(MonoMe(11,3)/MonoMe(13,5)))

HMDB0061523
     RDKit          3D
PE(MonoMe(11,3)/MonoMe(13,5))
141142  0  0  0  0  0  0  0  0999 V2000
  -16.0577    3.2790    0.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1913    2.1522    1.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8830    2.7281    1.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9701    1.6655    2.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6219    0.6256    1.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9172    1.1971    0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4718    1.7401   -0.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4102    2.1525   -1.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5145    2.8110   -3.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2691    1.8304   -1.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8741    2.0947   -1.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6188    1.0185   -2.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7166   -0.3314   -1.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8816   -0.6775   -0.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4032   -0.6755   -0.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6947    0.5982   -1.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2081    0.5534   -1.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6590   -0.1671   -2.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8102   -1.5643   -2.8269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3722   -2.7158   -2.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7363   -3.1070   -0.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3527   -2.3262    0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8750   -2.1687    0.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2387   -2.9989    1.2867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1664   -1.1484   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2272   -1.0796    0.1846 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7489    0.2473    0.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1524    0.1395    0.7339 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8452   -0.6865    1.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1962   -1.4259    2.3511 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3391   -0.7620    1.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7216   -1.7735    2.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1810   -2.0035    2.8192 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9889   -0.8191    3.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4350   -1.1778    3.4168 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0526   -1.7291    2.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5094   -2.1121    2.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3738   -0.9797    2.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4285    0.0742    1.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3278    1.2274    2.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4050    2.2205    1.0732 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4046    2.4097    0.2431 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1444    3.3525   -0.5980 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0297    3.8689   -1.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9176    4.9874   -1.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0773    6.1191   -0.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8887    3.8338   -0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4092    3.1148    0.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0760    3.3151    1.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8947   -1.3532   -1.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5118   -2.6220   -1.6248 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2301   -3.0047   -3.0968 P   0  0  0  0  0  5  0  0  0  0  0  0
    1.9852   -1.8569   -3.6926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0128   -3.5232   -4.1542 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2395   -4.3533   -2.8499 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9101   -4.8972   -1.6134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8061   -6.0997   -1.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5179   -7.0225   -2.4802 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6143    1.2750    0.1325 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9104    3.5002    1.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.4915    4.2068    0.6763 H   0  0  0  0  0  0  0  0  0  0  0  0
  -16.5330    2.8942   -0.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.0100    1.4041    0.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.7502    1.7324    2.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.1582    3.4526    2.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4320    3.2668    1.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4027    1.1882    3.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0180    2.1878    2.7436 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9939   -0.1801    1.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5491    0.0901    1.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5052    1.8560   -1.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6209    2.1048   -3.8580 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4201    3.4596   -3.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6386    3.4609   -3.2317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1959    1.9489   -0.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7763    3.1076   -1.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4833    1.1229   -3.3440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7547    1.1591   -3.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8114   -0.6248   -1.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4157   -1.0485   -2.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2136   -1.7324   -0.4756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1200   -0.0614    0.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1057   -1.4832   -1.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0203   -1.1604    0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0774    1.2608   -1.9819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8527    1.2654   -0.2440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6521    0.4457   -0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7957   -1.8242   -3.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6481   -3.6410   -2.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2186   -2.7837   -2.2218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4026   -4.1905   -0.5363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8727   -3.2431   -0.6626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8520   -1.4036    0.6984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6778   -3.0071    1.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5372   -1.9235    0.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2856    0.5948    1.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5506    0.9612   -0.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7099    0.2498    1.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7781   -1.0195    0.6427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2650   -2.7467    2.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3111   -1.4134    3.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5765   -2.4042    1.8488 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2891   -2.8550    3.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8514   -0.0370    2.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6143   -0.4270    4.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0265   -0.2834    3.7769 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4909   -1.9016    4.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9917   -1.0038    1.3399 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5457   -2.6835    1.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8618   -2.5584    1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5036   -2.9605    3.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4159   -1.3697    2.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1173   -0.5438    3.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4368    0.5054    1.5147 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8555   -0.3494    0.7974 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8208    1.6737    3.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3529    0.8876    2.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4031    4.3096   -2.5275 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6501    3.0170   -2.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5358    4.5523   -0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5252    5.3464   -2.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7640    6.8631   -0.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6102    6.6510   -1.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3243    5.8041    0.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3737    4.6253   -0.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3011    2.7677    0.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8450    4.4196    1.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0415    2.9411    2.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9784   -1.2653   -1.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4484   -0.6154   -1.8805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3385   -4.4252   -3.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9506   -4.1762   -0.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8691   -5.3063   -1.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6095   -6.6026   -0.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8486   -5.7414   -1.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5190   -6.5385   -3.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1497   -7.8325   -2.4735 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
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  6  7  2  0
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 59  6  1  0
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 31102  1  0
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 56136  1  0
 56137  1  0
 57138  1  0
 57139  1  0
 58140  1  0
 58141  1  0
M  END
Download

3D SDF for HMDB0061523 (PE(MonoMe(11,3)/MonoMe(13,5)))

1-12,15-epoxy-13-methyleicosa-12,14-dienoyl-2-14,17-epoxy-15,16-dimethyldocosa-14,16-dienoyl-sn-glycero-3-phosphoethanolamine
  Mrv1652303032023512D          

 61 62  0  0  1  0            999 V2000
    7.1799  -22.5099    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4655  -22.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7510  -22.5099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0365  -22.0974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0365  -21.2724    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    4.2115  -21.2724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8615  -21.2724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0365  -20.4474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7510  -20.0349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7510  -19.2099    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0365  -18.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3221  -19.2099    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6076  -18.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6076  -17.9724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8931  -19.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1786  -18.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4642  -19.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7497  -18.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0352  -19.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6792  -18.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3937  -19.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1082  -18.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8227  -19.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5371  -18.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2516  -19.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3378  -20.0304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7247  -20.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1448  -20.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4804  -20.9556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5573  -19.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0053  -18.8743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3778  -19.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8627  -20.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6832  -19.9824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4655  -18.7974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1799  -19.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1799  -20.0349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8944  -18.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6089  -19.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3233  -18.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0378  -19.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7523  -18.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4668  -19.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1812  -18.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8957  -19.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6102  -18.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3246  -19.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0391  -18.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7536  -19.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4681  -18.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5543  -17.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9412  -17.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3613  -17.8054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6968  -17.0517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7738  -18.5198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2217  -19.1329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5942  -18.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9298  -19.3597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7503  -19.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0858  -20.1997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9063  -20.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
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 25 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 10 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 38  1  0  0  0  0
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 43 44  1  0  0  0  0
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 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
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 51 52  1  0  0  0  0
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 53 55  2  0  0  0  0
 55 56  1  0  0  0  0
 50 56  1  0  0  0  0
 55 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  1  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061523

> <DATABASE_NAME>
hmdb

> <SMILES>
[H]C1=C(CCC)OC(CCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCC2=C(C)C([H])=C(CCCCC)O2)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C47H82NO10P/c1-5-7-22-28-42-36-40(4)45(57-42)30-24-18-14-10-8-9-11-17-21-26-32-47(50)58-43(38-55-59(51,52)54-34-33-48)37-53-46(49)31-25-20-16-13-12-15-19-23-29-44-39(3)35-41(56-44)27-6-2/h35-36,43H,5-34,37-38,48H2,1-4H3,(H,51,52)/t43-/m1/s1

> <INCHI_KEY>
MIRGZDGOLCASGT-VZUYHUTRSA-N

> <FORMULA>
C47H82NO10P

> <MOLECULAR_WEIGHT>
852.1284

> <EXACT_MASS>
851.567634361

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
141

> <JCHEM_AVERAGE_POLARIZABILITY>
102.98131501034405

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-2-{[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyl]oxy}-3-{[11-(3-methyl-5-propylfuran-2-yl)undecanoyl]oxy}propoxy]phosphinic acid

> <ALOGPS_LOGP>
7.65

> <JCHEM_LOGP>
12.109074555280138

> <ALOGPS_LOGS>
-5.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688254276874687

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362465

> <JCHEM_POLAR_SURFACE_AREA>
160.66000000000003

> <JCHEM_REFRACTIVITY>
236.51150000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
41

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-2-{[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyl]oxy}-3-{[11-(3-methyl-5-propylfuran-2-yl)undecanoyl]oxy}propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0061523 (PE(MonoMe(11,3)/MonoMe(13,5)))

HMDB0061523
     RDKit          3D
PE(MonoMe(11,3)/MonoMe(13,5))
141142  0  0  0  0  0  0  0  0999 V2000
  -16.0577    3.2790    0.8520 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.1913    2.1522    1.4031 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.8830    2.7281    1.8906 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.9701    1.6655    2.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.6219    0.6256    1.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9172    1.1971    0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4718    1.7401   -0.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4102    2.1525   -1.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5145    2.8110   -3.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2691    1.8304   -1.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8741    2.0947   -1.5133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6188    1.0185   -2.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7166   -0.3314   -1.9526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8816   -0.6775   -0.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4032   -0.6755   -0.9637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6947    0.5982   -1.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2081    0.5534   -1.3573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6590   -0.1671   -2.5070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8102   -1.5643   -2.8269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3722   -2.7158   -2.0858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7363   -3.1070   -0.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3527   -2.3262    0.4506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8750   -2.1687    0.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2387   -2.9989    1.2867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1664   -1.1484   -0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2272   -1.0796    0.1846 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7489    0.2473    0.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1524    0.1395    0.7339 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8452   -0.6865    1.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1962   -1.4259    2.3511 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3391   -0.7620    1.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7216   -1.7735    2.6459 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0526   -1.7291    2.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.4046    2.4097    0.2431 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5179   -7.0225   -2.4802 N   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6143    1.2750    0.1325 O   0  0  0  0  0  0  0  0  0  0  0  0
  -16.9104    3.5002    1.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -15.0100    1.4041    0.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.4320    3.2668    1.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0061523 (PE(MonoMe(11,3)/MonoMe(13,5)))

HEADER    PROTEIN                                 03-MAR-20   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1-12,15-epoxy-13-methyleicosa-12,14-dienoyl-2-14,1
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-MAR-20         0                                  
HETATM    1  N   UNK     0      13.402 -42.018   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      12.069 -41.248   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.735 -42.018   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       9.401 -41.248   0.000  0.00  0.00           O+0
HETATM    5  P   UNK     0       9.401 -39.708   0.000  0.00  0.00           P+0
HETATM    6  O   UNK     0       7.861 -39.708   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      10.941 -39.708   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       9.401 -38.168   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      10.735 -37.398   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.735 -35.858   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.401 -35.088   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.068 -35.858   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.734 -35.088   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.734 -33.548   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.400 -35.858   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.067 -35.088   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.733 -35.858   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.399 -35.088   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.066 -35.858   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.268 -35.088   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.602 -35.858   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.935 -35.088   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.269 -35.858   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.603 -35.088   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.936 -35.858   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -8.097 -37.390   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.953 -38.420   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -9.604 -37.710   0.000  0.00  0.00           C+0
HETATM   29  H   UNK     0     -10.230 -39.117   0.000  0.00  0.00           H+0
HETATM   30  C   UNK     0     -10.374 -36.376   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -9.343 -35.232   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0     -11.905 -36.216   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -12.810 -37.461   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -14.342 -37.300   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      12.069 -35.088   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      13.402 -35.858   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      13.402 -37.398   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      14.736 -35.088   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.070 -35.858   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      17.403 -35.088   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      18.737 -35.858   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      20.071 -35.088   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      21.405 -35.858   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      22.738 -35.088   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      24.072 -35.858   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      25.406 -35.088   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      26.739 -35.858   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      28.073 -35.088   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      29.407 -35.858   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      30.740 -35.088   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      30.901 -33.557   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      29.757 -32.526   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      32.408 -33.237   0.000  0.00  0.00           C+0
HETATM   54  H   UNK     0      33.034 -31.830   0.000  0.00  0.00           H+0
HETATM   55  C   UNK     0      33.178 -34.570   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      32.147 -35.715   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      34.709 -34.731   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      35.336 -36.138   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      36.867 -36.299   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      37.493 -37.706   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      39.025 -37.867   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   35                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   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   31                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30   25                                                       
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   10   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   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   56                                                  
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   57                                                  
CONECT   56   55   50                                                       
CONECT   57   55   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  124    0
END
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3D PDB for HMDB0061523 (PE(MonoMe(11,3)/MonoMe(13,5)))

COMPND    HMDB0061523
HETATM    1  C1  UNL     1     -16.058   3.279   0.852  1.00  0.00           C  
HETATM    2  C2  UNL     1     -15.191   2.152   1.403  1.00  0.00           C  
HETATM    3  C3  UNL     1     -13.883   2.728   1.891  1.00  0.00           C  
HETATM    4  C4  UNL     1     -12.970   1.665   2.447  1.00  0.00           C  
HETATM    5  C5  UNL     1     -12.622   0.626   1.402  1.00  0.00           C  
HETATM    6  C6  UNL     1     -11.917   1.197   0.254  1.00  0.00           C  
HETATM    7  C7  UNL     1     -12.472   1.740  -0.881  1.00  0.00           C  
HETATM    8  C8  UNL     1     -11.410   2.152  -1.696  1.00  0.00           C  
HETATM    9  C9  UNL     1     -11.515   2.811  -3.037  1.00  0.00           C  
HETATM   10  C10 UNL     1     -10.269   1.830  -1.002  1.00  0.00           C  
HETATM   11  C11 UNL     1      -8.874   2.095  -1.513  1.00  0.00           C  
HETATM   12  C12 UNL     1      -8.619   1.019  -2.555  1.00  0.00           C  
HETATM   13  C13 UNL     1      -8.717  -0.331  -1.953  1.00  0.00           C  
HETATM   14  C14 UNL     1      -7.882  -0.678  -0.820  1.00  0.00           C  
HETATM   15  C15 UNL     1      -6.403  -0.676  -0.964  1.00  0.00           C  
HETATM   16  C16 UNL     1      -5.695   0.598  -1.193  1.00  0.00           C  
HETATM   17  C17 UNL     1      -4.208   0.553  -1.357  1.00  0.00           C  
HETATM   18  C18 UNL     1      -3.659  -0.167  -2.507  1.00  0.00           C  
HETATM   19  C19 UNL     1      -3.810  -1.564  -2.827  1.00  0.00           C  
HETATM   20  C20 UNL     1      -3.372  -2.716  -2.086  1.00  0.00           C  
HETATM   21  C21 UNL     1      -3.736  -3.107  -0.734  1.00  0.00           C  
HETATM   22  C22 UNL     1      -3.353  -2.326   0.451  1.00  0.00           C  
HETATM   23  C23 UNL     1      -1.875  -2.169   0.595  1.00  0.00           C  
HETATM   24  O1  UNL     1      -1.239  -2.999   1.287  1.00  0.00           O  
HETATM   25  O2  UNL     1      -1.166  -1.148  -0.001  1.00  0.00           O  
HETATM   26  C24 UNL     1       0.227  -1.080   0.185  1.00  0.00           C  
HETATM   27  C25 UNL     1       0.749   0.247   0.627  1.00  0.00           C  
HETATM   28  O3  UNL     1       2.152   0.139   0.734  1.00  0.00           O  
HETATM   29  C26 UNL     1       2.845  -0.687   1.576  1.00  0.00           C  
HETATM   30  O4  UNL     1       2.196  -1.426   2.351  1.00  0.00           O  
HETATM   31  C27 UNL     1       4.339  -0.762   1.625  1.00  0.00           C  
HETATM   32  C28 UNL     1       4.722  -1.774   2.646  1.00  0.00           C  
HETATM   33  C29 UNL     1       6.181  -2.003   2.819  1.00  0.00           C  
HETATM   34  C30 UNL     1       6.989  -0.819   3.223  1.00  0.00           C  
HETATM   35  C31 UNL     1       8.435  -1.178   3.417  1.00  0.00           C  
HETATM   36  C32 UNL     1       9.053  -1.729   2.165  1.00  0.00           C  
HETATM   37  C33 UNL     1      10.509  -2.112   2.409  1.00  0.00           C  
HETATM   38  C34 UNL     1      11.374  -0.980   2.823  1.00  0.00           C  
HETATM   39  C35 UNL     1      11.428   0.074   1.728  1.00  0.00           C  
HETATM   40  C36 UNL     1      12.328   1.227   2.180  1.00  0.00           C  
HETATM   41  C37 UNL     1      12.405   2.220   1.073  1.00  0.00           C  
HETATM   42  O5  UNL     1      13.405   2.410   0.243  1.00  0.00           O  
HETATM   43  C38 UNL     1      13.144   3.352  -0.598  1.00  0.00           C  
HETATM   44  C39 UNL     1      14.030   3.869  -1.707  1.00  0.00           C  
HETATM   45  C40 UNL     1      14.918   4.987  -1.200  1.00  0.00           C  
HETATM   46  C41 UNL     1      14.077   6.119  -0.689  1.00  0.00           C  
HETATM   47  C42 UNL     1      11.889   3.834  -0.322  1.00  0.00           C  
HETATM   48  C43 UNL     1      11.409   3.115   0.746  1.00  0.00           C  
HETATM   49  C44 UNL     1      10.076   3.315   1.366  1.00  0.00           C  
HETATM   50  C45 UNL     1       0.895  -1.353  -1.188  1.00  0.00           C  
HETATM   51  O6  UNL     1       0.512  -2.622  -1.625  1.00  0.00           O  
HETATM   52  P1  UNL     1       1.230  -3.005  -3.097  1.00  0.00           P  
HETATM   53  O7  UNL     1       1.985  -1.857  -3.693  1.00  0.00           O  
HETATM   54  O8  UNL     1      -0.013  -3.523  -4.154  1.00  0.00           O  
HETATM   55  O9  UNL     1       2.240  -4.353  -2.850  1.00  0.00           O  
HETATM   56  C46 UNL     1       1.910  -4.897  -1.613  1.00  0.00           C  
HETATM   57  C47 UNL     1       2.806  -6.100  -1.376  1.00  0.00           C  
HETATM   58  N1  UNL     1       2.518  -7.022  -2.480  1.00  0.00           N  
HETATM   59  O10 UNL     1     -10.614   1.275   0.133  1.00  0.00           O  
HETATM   60  H1  UNL     1     -16.910   3.500   1.521  1.00  0.00           H  
HETATM   61  H2  UNL     1     -15.492   4.207   0.676  1.00  0.00           H  
HETATM   62  H3  UNL     1     -16.533   2.894  -0.099  1.00  0.00           H  
HETATM   63  H4  UNL     1     -15.010   1.404   0.637  1.00  0.00           H  
HETATM   64  H5  UNL     1     -15.750   1.732   2.282  1.00  0.00           H  
HETATM   65  H6  UNL     1     -14.158   3.453   2.708  1.00  0.00           H  
HETATM   66  H7  UNL     1     -13.432   3.267   1.039  1.00  0.00           H  
HETATM   67  H8  UNL     1     -13.403   1.188   3.340  1.00  0.00           H  
HETATM   68  H9  UNL     1     -12.018   2.188   2.744  1.00  0.00           H  
HETATM   69  H10 UNL     1     -11.994  -0.180   1.892  1.00  0.00           H  
HETATM   70  H11 UNL     1     -13.549   0.090   1.077  1.00  0.00           H  
HETATM   71  H12 UNL     1     -13.505   1.856  -1.151  1.00  0.00           H  
HETATM   72  H13 UNL     1     -11.621   2.105  -3.858  1.00  0.00           H  
HETATM   73  H14 UNL     1     -12.420   3.460  -3.024  1.00  0.00           H  
HETATM   74  H15 UNL     1     -10.639   3.461  -3.232  1.00  0.00           H  
HETATM   75  H16 UNL     1      -8.196   1.949  -0.652  1.00  0.00           H  
HETATM   76  H17 UNL     1      -8.776   3.108  -1.935  1.00  0.00           H  
HETATM   77  H18 UNL     1      -9.483   1.123  -3.344  1.00  0.00           H  
HETATM   78  H19 UNL     1      -7.755   1.159  -3.175  1.00  0.00           H  
HETATM   79  H20 UNL     1      -9.811  -0.625  -1.796  1.00  0.00           H  
HETATM   80  H21 UNL     1      -8.416  -1.049  -2.812  1.00  0.00           H  
HETATM   81  H22 UNL     1      -8.214  -1.732  -0.476  1.00  0.00           H  
HETATM   82  H23 UNL     1      -8.120  -0.061   0.112  1.00  0.00           H  
HETATM   83  H24 UNL     1      -6.106  -1.483  -1.703  1.00  0.00           H  
HETATM   84  H25 UNL     1      -6.020  -1.160   0.022  1.00  0.00           H  
HETATM   85  H26 UNL     1      -6.077   1.261  -1.982  1.00  0.00           H  
HETATM   86  H27 UNL     1      -5.853   1.265  -0.244  1.00  0.00           H  
HETATM   87  H28 UNL     1      -3.652   0.446  -0.387  1.00  0.00           H  
HETATM   88  H29 UNL     1      -3.908   1.681  -1.585  1.00  0.00           H  
HETATM   89  H30 UNL     1      -4.049   0.451  -3.434  1.00  0.00           H  
HETATM   90  H31 UNL     1      -2.540   0.138  -2.612  1.00  0.00           H  
HETATM   91  H32 UNL     1      -3.152  -1.656  -3.854  1.00  0.00           H  
HETATM   92  H33 UNL     1      -4.796  -1.824  -3.350  1.00  0.00           H  
HETATM   93  H34 UNL     1      -3.648  -3.641  -2.746  1.00  0.00           H  
HETATM   94  H35 UNL     1      -2.219  -2.784  -2.222  1.00  0.00           H  
HETATM   95  H36 UNL     1      -3.403  -4.190  -0.536  1.00  0.00           H  
HETATM   96  H37 UNL     1      -4.873  -3.243  -0.663  1.00  0.00           H  
HETATM   97  H38 UNL     1      -3.852  -1.404   0.698  1.00  0.00           H  
HETATM   98  H39 UNL     1      -3.678  -3.007   1.348  1.00  0.00           H  
HETATM   99  H40 UNL     1       0.537  -1.923   0.877  1.00  0.00           H  
HETATM  100  H41 UNL     1       0.286   0.595   1.577  1.00  0.00           H  
HETATM  101  H42 UNL     1       0.551   0.961  -0.220  1.00  0.00           H  
HETATM  102  H43 UNL     1       4.710   0.250   1.888  1.00  0.00           H  
HETATM  103  H44 UNL     1       4.778  -1.020   0.643  1.00  0.00           H  
HETATM  104  H45 UNL     1       4.265  -2.747   2.362  1.00  0.00           H  
HETATM  105  H46 UNL     1       4.311  -1.413   3.627  1.00  0.00           H  
HETATM  106  H47 UNL     1       6.577  -2.404   1.849  1.00  0.00           H  
HETATM  107  H48 UNL     1       6.289  -2.855   3.552  1.00  0.00           H  
HETATM  108  H49 UNL     1       6.851  -0.037   2.442  1.00  0.00           H  
HETATM  109  H50 UNL     1       6.614  -0.427   4.214  1.00  0.00           H  
HETATM  110  H51 UNL     1       9.026  -0.283   3.777  1.00  0.00           H  
HETATM  111  H52 UNL     1       8.491  -1.902   4.266  1.00  0.00           H  
HETATM  112  H53 UNL     1       8.992  -1.004   1.340  1.00  0.00           H  
HETATM  113  H54 UNL     1       8.546  -2.683   1.912  1.00  0.00           H  
HETATM  114  H55 UNL     1      10.862  -2.558   1.447  1.00  0.00           H  
HETATM  115  H56 UNL     1      10.504  -2.960   3.125  1.00  0.00           H  
HETATM  116  H57 UNL     1      12.416  -1.370   2.924  1.00  0.00           H  
HETATM  117  H58 UNL     1      11.117  -0.544   3.797  1.00  0.00           H  
HETATM  118  H59 UNL     1      10.437   0.505   1.515  1.00  0.00           H  
HETATM  119  H60 UNL     1      11.856  -0.349   0.797  1.00  0.00           H  
HETATM  120  H61 UNL     1      11.821   1.674   3.077  1.00  0.00           H  
HETATM  121  H62 UNL     1      13.353   0.888   2.410  1.00  0.00           H  
HETATM  122  H63 UNL     1      13.403   4.310  -2.527  1.00  0.00           H  
HETATM  123  H64 UNL     1      14.650   3.017  -2.078  1.00  0.00           H  
HETATM  124  H65 UNL     1      15.536   4.552  -0.382  1.00  0.00           H  
HETATM  125  H66 UNL     1      15.525   5.346  -2.036  1.00  0.00           H  
HETATM  126  H67 UNL     1      14.764   6.863  -0.194  1.00  0.00           H  
HETATM  127  H68 UNL     1      13.610   6.651  -1.538  1.00  0.00           H  
HETATM  128  H69 UNL     1      13.324   5.804   0.058  1.00  0.00           H  
HETATM  129  H70 UNL     1      11.374   4.625  -0.842  1.00  0.00           H  
HETATM  130  H71 UNL     1       9.301   2.768   0.780  1.00  0.00           H  
HETATM  131  H72 UNL     1       9.845   4.420   1.377  1.00  0.00           H  
HETATM  132  H73 UNL     1      10.041   2.941   2.408  1.00  0.00           H  
HETATM  133  H74 UNL     1       1.978  -1.265  -1.055  1.00  0.00           H  
HETATM  134  H75 UNL     1       0.448  -0.615  -1.880  1.00  0.00           H  
HETATM  135  H76 UNL     1      -0.339  -4.425  -3.863  1.00  0.00           H  
HETATM  136  H77 UNL     1       1.951  -4.176  -0.785  1.00  0.00           H  
HETATM  137  H78 UNL     1       0.869  -5.306  -1.618  1.00  0.00           H  
HETATM  138  H79 UNL     1       2.610  -6.603  -0.417  1.00  0.00           H  
HETATM  139  H80 UNL     1       3.849  -5.741  -1.492  1.00  0.00           H  
HETATM  140  H81 UNL     1       2.519  -6.539  -3.386  1.00  0.00           H  
HETATM  141  H82 UNL     1       3.150  -7.833  -2.473  1.00  0.00           H  
CONECT    1    2   60   61   62
CONECT    2    3   63   64
CONECT    3    4   65   66
CONECT    4    5   67   68
CONECT    5    6   69   70
CONECT    6    7    7   59
CONECT    7    8   71
CONECT    8    9   10   10
CONECT    9   72   73   74
CONECT   10   11   59
CONECT   11   12   75   76
CONECT   12   13   77   78
CONECT   13   14   79   80
CONECT   14   15   81   82
CONECT   15   16   83   84
CONECT   16   17   85   86
CONECT   17   18   87   88
CONECT   18   19   89   90
CONECT   19   20   91   92
CONECT   20   21   93   94
CONECT   21   22   95   96
CONECT   22   23   97   98
CONECT   23   24   24   25
CONECT   25   26
CONECT   26   27   50   99
CONECT   27   28  100  101
CONECT   28   29
CONECT   29   30   30   31
CONECT   31   32  102  103
CONECT   32   33  104  105
CONECT   33   34  106  107
CONECT   34   35  108  109
CONECT   35   36  110  111
CONECT   36   37  112  113
CONECT   37   38  114  115
CONECT   38   39  116  117
CONECT   39   40  118  119
CONECT   40   41  120  121
CONECT   41   42   48   48
CONECT   42   43
CONECT   43   44   47   47
CONECT   44   45  122  123
CONECT   45   46  124  125
CONECT   46  126  127  128
CONECT   47   48  129
CONECT   48   49
CONECT   49  130  131  132
CONECT   50   51  133  134
CONECT   51   52
CONECT   52   53   53   54   55
CONECT   54  135
CONECT   55   56
CONECT   56   57  136  137
CONECT   57   58  138  139
CONECT   58  140  141
END
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SMILES for HMDB0061523 (PE(MonoMe(11,3)/MonoMe(13,5)))

[H]C1=C(CCC)OC(CCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCC2=C(C)C([H])=C(CCCCC)O2)=C1C
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INCHI for HMDB0061523 (PE(MonoMe(11,3)/MonoMe(13,5)))

InChI=1S/C47H82NO10P/c1-5-7-22-28-42-36-40(4)45(57-42)30-24-18-14-10-8-9-11-17-21-26-32-47(50)58-43(38-55-59(51,52)54-34-33-48)37-53-46(49)31-25-20-16-13-12-15-19-23-29-44-39(3)35-41(56-44)27-6-2/h35-36,43H,5-34,37-38,48H2,1-4H3,(H,51,52)/t43-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
PE(MonoMe(11,3)/MonoMe(13,5))SMPDB
Phosphatidylethanolamine(11M3/13M5)SMPDB
Phosphatidylethanolamine(MonoMe(11,3)/MonoMe(13,5))SMPDB
PE(11M3/13M5)SMPDB
Chemical FormulaC47H82NO10P
Average Molecular Weight852.1284
Monoisotopic Molecular Weight851.567634361
IUPAC Name(2-aminoethoxy)[(2R)-2-{[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyl]oxy}-3-{[11-(3-methyl-5-propylfuran-2-yl)undecanoyl]oxy}propoxy]phosphinic acid
Traditional Name2-aminoethoxy((2R)-2-{[13-(3-methyl-5-pentylfuran-2-yl)tridecanoyl]oxy}-3-{[11-(3-methyl-5-propylfuran-2-yl)undecanoyl]oxy}propoxy)phosphinic acid
CAS Registry NumberNot Available
SMILES
[H]C1=C(CCC)OC(CCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCC2=C(C)C([H])=C(CCCCC)O2)=C1C
InChI Identifier
InChI=1S/C47H82NO10P/c1-5-7-22-28-42-36-40(4)45(57-42)30-24-18-14-10-8-9-11-17-21-26-32-47(50)58-43(38-55-59(51,52)54-34-33-48)37-53-46(49)31-25-20-16-13-12-15-19-23-29-44-39(3)35-41(56-44)27-6-2/h35-36,43H,5-34,37-38,48H2,1-4H3,(H,51,52)/t43-/m1/s1
InChI KeyMIRGZDGOLCASGT-VZUYHUTRSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as phosphatidylethanolamines. These are glycerophosphoetahnolamines in which two fatty acids are bonded to the glycerol moiety through ester linkages.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphoethanolamines
Direct ParentPhosphatidylethanolamines
Alternative Parents
Substituents
  • Diacylglycero-3-phosphoethanolamine
  • Furanoid fatty acid
  • Phosphoethanolamine
  • Fatty acid ester
  • Dialkyl phosphate
  • Dicarboxylic acid or derivatives
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Alkyl phosphate
  • Fatty acyl
  • Heteroaromatic compound
  • Furan
  • Carboxylic acid ester
  • Amino acid or derivatives
  • Oxacycle
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Carbonyl group
  • Organonitrogen compound
  • Primary aliphatic amine
  • Organooxygen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Amine
  • Hydrocarbon derivative
  • Organopnictogen compound
  • Organic oxide
  • Primary amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Health effectOrganoleptic effect
Disposition
Biological locationRoute of exposureSource
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 Solubility0.0026 g/LALOGPS
logP7.65ALOGPS
logP12.11ChemAxon
logS-5.5ALOGPS
pKa (Strongest Acidic)1.87ChemAxon
pKa (Strongest Basic)10ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area160.66 ŲChemAxon
Rotatable Bond Count41ChemAxon
Refractivity236.51 m³·mol⁻¹ChemAxon
Polarizability102.98 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+298.96931661259
DarkChem[M-H]-287.37731661259
DeepCCS[M+H]+265.92130932474
DeepCCS[M-H]-263.85530932474
DeepCCS[M-2H]-297.09430932474
DeepCCS[M+Na]+271.66130932474
AllCCS[M+H]+279.232859911
AllCCS[M+H-H2O]+279.232859911
AllCCS[M+NH4]+279.232859911
AllCCS[M+Na]+279.232859911
AllCCS[M-H]-277.632859911
AllCCS[M+Na-2H]-284.832859911
AllCCS[M+HCOO]-292.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PE(MonoMe(11,3)/MonoMe(13,5))[H]C1=C(CCC)OC(CCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCC2=C(C)C([H])=C(CCCCC)O2)=C1C5545.8Standard polar33892256
PE(MonoMe(11,3)/MonoMe(13,5))[H]C1=C(CCC)OC(CCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCC2=C(C)C([H])=C(CCCCC)O2)=C1C5363.8Standard non polar33892256
PE(MonoMe(11,3)/MonoMe(13,5))[H]C1=C(CCC)OC(CCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCC2=C(C)C([H])=C(CCCCC)O2)=C1C5752.8Semi standard non polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(MonoMe(11,3)/MonoMe(13,5)) 10V, Positive-QTOFsplash10-0006-9013110020-1a294409173de030e9262017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(MonoMe(11,3)/MonoMe(13,5)) 20V, Positive-QTOFsplash10-0006-9212000100-3cbf776a5220b1a8a3152017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(MonoMe(11,3)/MonoMe(13,5)) 40V, Positive-QTOFsplash10-0006-9325001000-73b017e73aae3d4584f52017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(MonoMe(11,3)/MonoMe(13,5)) 10V, Negative-QTOFsplash10-0k9i-1149210040-d56564441bc8261fad272017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(MonoMe(11,3)/MonoMe(13,5)) 20V, Negative-QTOFsplash10-0bvu-8759110010-10cc4d5d215f042bffdd2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(MonoMe(11,3)/MonoMe(13,5)) 40V, Negative-QTOFsplash10-01t9-9201000000-42ca130e6fbdead08be52017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(MonoMe(11,3)/MonoMe(13,5)) 10V, Positive-QTOFsplash10-00di-0000000190-960799ff36dc1b7ccd312021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(MonoMe(11,3)/MonoMe(13,5)) 20V, Positive-QTOFsplash10-00e9-0000000190-7d42cc221de19768a0d92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(MonoMe(11,3)/MonoMe(13,5)) 40V, Positive-QTOFsplash10-001i-0100110190-e267caaaf61c616a22682021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(MonoMe(11,3)/MonoMe(13,5)) 10V, Positive-QTOFsplash10-0udi-0000000190-07e14f56b72c7a0bd2b72021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(MonoMe(11,3)/MonoMe(13,5)) 20V, Positive-QTOFsplash10-0ik9-0001340970-4b638de98ece7f2d6dba2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(MonoMe(11,3)/MonoMe(13,5)) 40V, Positive-QTOFsplash10-03di-0001340930-ea1b15cf4e1359120da22021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(MonoMe(11,3)/MonoMe(13,5)) 10V, Negative-QTOFsplash10-0udi-0003000090-d5cfc679d1172b556cb82021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(MonoMe(11,3)/MonoMe(13,5)) 20V, Negative-QTOFsplash10-0udi-0003000090-d5cfc679d1172b556cb82021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - PE(MonoMe(11,3)/MonoMe(13,5)) 40V, Negative-QTOFsplash10-0nmi-0109020030-fb565a1400354ab4f87b2021-09-24Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Spiteller G: Furan fatty acids: occurrence, synthesis, and reactions. Are furan fatty acids responsible for the cardioprotective effects of a fish diet? Lipids. 2005 Aug;40(8):755-71. [PubMed:16296395 ]
  2. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  3. 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 ]
  4. 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 ]
  5. 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 ]
  6. Divecha N, Irvine RF: Phospholipid signaling. Cell. 1995 Jan 27;80(2):269-78. [PubMed:7834746 ]
  7. Cevc, Gregor (1993). Phospholipids Handbook. Marcel Dekker.
  8. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.
  9. Jean E. Vance (2008). Thematic Review Series: Glycerolipids. Phosphatidylserine and phosphatidylethanolamine in mammalian cells: two metabolically related aminophospholipids. The Journal of Lipid Research, 49, 1377-1387..
  10. The AOCS Lipid Library [Link]

Only showing the first 10 proteins. There are 43 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details
1. Calcium-dependent phospholipase A2
General function:
Involved in phospholipase A2 activity
Specific function:
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. This isozyme hydrolyzes more efficiently L-alpha-1-palmitoyl-2-oleoyl phosphatidylcholine than L-alpha-1-palmitoyl-2-arachidonyl phosphatidylcholine, L-alpha-1-palmitoyl-2-arachidonyl phosphatidylethanolamine, or L-alpha-1-stearoyl-2-arachidonyl phosphatidylinositol. May be involved in the production of lung surfactant, the remodeling or regulation of cardiac muscle.
Gene Name:
PLA2G5
Uniprot ID:
P39877
Molecular weight:
15674.065
Enzyme Details
2. Group IIF secretory phospholipase A2
General function:
Involved in phospholipase A2 activity
Specific function:
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. Hydrolyzes phosphatidylglycerol versus phosphatidylcholine with a 15-fold preference.
Gene Name:
PLA2G2F
Uniprot ID:
Q9BZM2
Molecular weight:
23256.29
Enzyme Details
3. Cytosolic phospholipase A2
General function:
Involved in metabolic process
Specific function:
Selectively hydrolyzes arachidonyl phospholipids in the sn-2 position releasing arachidonic acid. Together with its lysophospholipid activity, it is implicated in the initiation of the inflammatory response.
Gene Name:
PLA2G4A
Uniprot ID:
P47712
Molecular weight:
85210.19
Enzyme Details
4. Phospholipase A2
General function:
Involved in phospholipase A2 activity
Specific function:
PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides.
Gene Name:
PLA2G1B
Uniprot ID:
P04054
Molecular weight:
16359.535
Enzyme Details
5. Group 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
6. 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
7. 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
8. 85/88 kDa calcium-independent phospholipase A2
General function:
Involved in metabolic process
Specific function:
Catalyzes the release of fatty acids from phospholipids. It has been implicated in normal phospholipid remodeling, nitric oxide-induced or vasopressin-induced arachidonic acid release and in leukotriene and prostaglandin production. May participate in fas mediated apoptosis and in regulating transmembrane ion flux in glucose-stimulated B-cells. Has a role in cardiolipin (CL) deacylation. Required for both speed and directionality of monocyte MCP1/CCL2-induced chemotaxis through regulation of F-actin polymerization at the pseudopods. Isoform ankyrin-iPLA2-1 and isoform ankyrin-iPLA2-2, which lack the catalytic domain, are probably involved in the negative regulation of iPLA2 activity.
Gene Name:
PLA2G6
Uniprot ID:
O60733
Molecular weight:
84092.635
Enzyme Details
9. Group IID 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. L-alpha-1-palmitoyl-2-linoleoyl phosphatidylethanolamine is more efficiently hydrolyzed than the other phospholipids examined.
Gene Name:
PLA2G2D
Uniprot ID:
Q9UNK4
Molecular weight:
16546.1
Enzyme Details
10. Phospholipase D2
General function:
Involved in protein binding
Specific function:
May have a role in signal-induced cytoskeletal regulation and/or endocytosis (By similarity).
Gene Name:
PLD2
Uniprot ID:
O14939
Molecular weight:
104656.485

Only showing the first 10 proteins. There are 43 proteins in total.

Show all enzymes and transporters