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Showing metabocard for LysoPE(P-16:0/0:0) (HMDB0011152)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (30) Show 30 proteinsXML
enzymes (30) Show 30 proteins
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2008-10-29 14:50:28 UTC
Update Date2022-03-07 02:51:03 UTC
HMDB IDHMDB0011152
Secondary Accession Numbers
  • HMDB11152
Metabolite Identification
Common NameLysoPE(P-16:0/0:0)
Description1-(1Z-hexadecenyl)-sn-glycero-3-phosphoethanolamine is an phospho-ether lipid. Ether lipids are lipids in which one or more of the carbon atoms on glycerol is bonded to an alkyl chain via an ether linkage, as opposed to the usual ester linkage. While most phospholipids have a saturated fatty acid on C-1 and an unsaturated fatty acid on C-2 of the glycerol backbone, the fatty acid distribution at the C-1 and C-2 positions of glycerol within phospholipids is continually in flux, owing to phospholipid degradation and the continuous phospholipid remodeling that occurs while these molecules are in membranes. 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. Plasmalogens are glycerol ether phospholipids. They are of two types, alkyl ether (-O-CH2-) and alkenyl ether (-O-CH=CH-). Dihydroxyacetone phosphate (DHAP) serves as the glycerol precursor for the synthesis of plasmalogens. Three major classes of plasmalogens have been identified: choline, ethanolamine and serine derivatives. Ethanolamine plasmalogen is prevalent in myelin. Choline plasmalogen is abundant in cardiac tissue. Usually, the highest proportion of the plasmalogen form is in the ethanolamine class with rather less in choline, and commonly little or none in other phospholipids such as phosphatidylinositol. In choline plasmalogens of most tissues, a higher proportion is often of the O-alkyl rather than the O-alkenyl form, but the reverse tends to be true in heart lipids. In animal tissues, the alkyl and alkenyl moieties in both non-polar and phospholipids tend to be rather simple in composition with 16:0, 18:0 and 18:1 (double bond in position 9) predominating. Ether analogues of triacylglycerols, i.e. 1-alkyldiacyl-sn-glycerols, are present at trace levels only if at all in most animal tissues, but they can be major components of some marine lipids.
Structure
Data?1582752873
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0011152 (LysoPE(P-16:0/0:0))


  Mrv1652304202021112D          

 30 29  0  0  1  0            999 V2000
   21.5537   -6.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8786   -6.4867    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.2035   -6.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2288   -6.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5283   -6.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3518   -7.2663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9039   -6.0969    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.5142   -5.4217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2937   -6.7720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5790   -5.7071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2541   -6.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9292   -5.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6044   -6.0969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4663   -7.2960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8113   -6.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0943   -6.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3772   -6.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6601   -6.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9431   -6.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2261   -6.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5090   -6.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8034   -6.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0863   -6.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3693   -6.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6522   -6.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9352   -6.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2181   -6.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5011   -6.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7841   -6.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0666   -6.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  7  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
  2 14  1  1  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
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 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
  5 15  1  0  0  0  0
M  END
Download

3D MOL for HMDB0011152 (LysoPE(P-16:0/0:0))

HMDB0011152
     RDKit          3D
LysoPE(P-16:0/0:0)
 73 72  0  0  0  0  0  0  0  0999 V2000
  -10.6209   -0.3732   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7493   -1.5876   -0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3171   -0.9994   -0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3585   -2.0879   -0.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9999   -1.7019   -1.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1577   -0.8444   -0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5320    0.5591   -0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7802    1.3656    0.9737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3180    1.5017    0.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4785    0.3016    1.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9852    0.5954    0.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4597    1.6454    1.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    1.8584    1.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3005    2.3074    0.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7960    2.4920    0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5618    1.8160   -0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0199    0.9095   -1.5365 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4734   -0.3669   -1.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5703   -1.3264   -0.7163 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0427   -2.5426   -1.2613 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6734   -0.8947    0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8278   -0.7449   -0.5114 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1434   -0.2667    0.4324 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.7738    1.0212    1.1398 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4194   -1.4856    1.5822 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4687   -0.0546   -0.5831 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6740   -0.1859    0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7963    0.0245   -0.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0641   -0.1006   -0.2367 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6332   -0.6491    0.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0710    0.2495    0.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6347    0.2159   -0.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7339   -2.2861    0.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0065   -2.0495   -1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4260   -0.2671   -1.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1151   -0.5924    0.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7967   -2.6928   -1.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3250   -2.8193    0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4003   -2.6811   -1.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9574   -1.3538    0.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1572   -0.8232   -0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3352    1.0823   -1.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6072    0.8064    0.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0530    1.0137    2.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1853    2.4409    0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9739    2.3159    1.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1319    1.8954   -0.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6771   -0.6213    0.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    0.0669    2.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8299    0.9253   -0.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4604   -0.3688    1.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5986    1.3549    2.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0273    2.6094    1.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5840    0.9121    1.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4298    2.5841    2.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677    3.3326    0.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9726    1.6237   -0.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2256    3.2071    0.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6194    1.9930   -0.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4892   -0.2781   -2.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7872   -0.8008   -2.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291   -1.5363   -0.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6896   -2.9798   -0.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8057   -1.6691    1.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4311    0.0389    0.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7511   -2.2816    1.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6839    0.6283    0.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7249   -1.1615    0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7123    1.0705   -1.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7099   -0.6781   -1.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7524   -0.6090   -0.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9489   -0.6703    0.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
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  8  9  1  0
  9 10  1  0
 10 11  1  0
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  1 30  1  0
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  1 32  1  0
  2 33  1  0
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  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
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  9 48  1  0
 10 49  1  0
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 11 51  1  0
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 19 63  1  1
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 25 67  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  0
 28 71  1  0
 29 72  1  0
 29 73  1  0
M  END
Download

3D SDF for HMDB0011152 (LysoPE(P-16:0/0:0))


  Mrv1652304202021112D          

 30 29  0  0  1  0            999 V2000
   21.5537   -6.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8786   -6.4867    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.2035   -6.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2288   -6.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.5283   -6.4867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3518   -7.2663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9039   -6.0969    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   22.5142   -5.4217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2937   -6.7720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5790   -5.7071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2541   -6.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9292   -5.7071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6044   -6.0969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.4663   -7.2960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.8113   -6.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0943   -6.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3772   -6.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6601   -6.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9431   -6.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2261   -6.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5090   -6.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8034   -6.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0863   -6.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3693   -6.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6522   -6.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9352   -6.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2181   -6.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5011   -6.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7841   -6.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0666   -6.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  2  6  1  6  0  0  0
  7  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
  2 14  1  1  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 28  1  0  0  0  0
 30 29  1  0  0  0  0
  5 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0011152

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@@](O)(CO\C=C/CCCCCCCCCCCCCC)COP(O)(=O)OCCN

> <INCHI_IDENTIFIER>
InChI=1S/C21H44NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-26-19-21(23)20-28-29(24,25)27-18-16-22/h15,17,21,23H,2-14,16,18-20,22H2,1H3,(H,24,25)/b17-15-/t21-/m1/s1

> <INCHI_KEY>
QYTPGOPLNFESQC-NUTQULCTSA-N

> <FORMULA>
C21H44NO6P

> <MOLECULAR_WEIGHT>
437.5509

> <EXACT_MASS>
437.290624657

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
73

> <JCHEM_AVERAGE_POLARIZABILITY>
50.64536480940502

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2R)-3-[(1Z)-hexadec-1-en-1-yloxy]-2-hydroxypropoxy]phosphinic acid

> <ALOGPS_LOGP>
4.63

> <JCHEM_LOGP>
3.922636067612286

> <ALOGPS_LOGS>
-5.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.662854416437519

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8690840302483096

> <JCHEM_PKA_STRONGEST_BASIC>
9.999834950611536

> <JCHEM_POLAR_SURFACE_AREA>
111.24

> <JCHEM_REFRACTIVITY>
117.75099999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2R)-3-[(1Z)-hexadec-1-en-1-yloxy]-2-hydroxypropoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0011152 (LysoPE(P-16:0/0:0))

HMDB0011152
     RDKit          3D
LysoPE(P-16:0/0:0)
 73 72  0  0  0  0  0  0  0  0999 V2000
  -10.6209   -0.3732   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7493   -1.5876   -0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3171   -0.9994   -0.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3585   -2.0879   -0.7354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9999   -1.7019   -1.0863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1577   -0.8444   -0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5320    0.5591   -0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7802    1.3656    0.9737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3180    1.5017    0.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4785    0.3016    1.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9852    0.5954    0.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4597    1.6454    1.8146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990    1.8584    1.6003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3005    2.3074    0.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7960    2.4920    0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5618    1.8160   -0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0199    0.9095   -1.5365 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4734   -0.3669   -1.8547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5703   -1.3264   -0.7163 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0427   -2.5426   -1.2613 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6734   -0.8947    0.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8278   -0.7449   -0.5114 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1434   -0.2667    0.4324 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.7738    1.0212    1.1398 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4194   -1.4856    1.5822 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4687   -0.0546   -0.5831 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6740   -0.1859    0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7963    0.0245   -0.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0641   -0.1006   -0.2367 N   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6332   -0.6491    0.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0710    0.2495    0.7527 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6347    0.2159   -0.9363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7339   -2.2861    0.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0065   -2.0495   -1.2181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4260   -0.2671   -1.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1151   -0.5924    0.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7967   -2.6928   -1.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3250   -2.8193    0.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4003   -2.6811   -1.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9271   -1.3322   -2.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9574   -1.3538    0.7330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1572   -0.8232   -0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3352    1.0823   -1.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6072    0.8064    0.0929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0530    1.0137    2.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1853    2.4409    0.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9739    2.3159    1.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1319    1.8954   -0.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6771   -0.6213    0.6015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5981    0.0669    2.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8299    0.9253   -0.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4604   -0.3688    1.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5986    1.3549    2.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0273    2.6094    1.6747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5840    0.9121    1.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4298    2.5841    2.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8677    3.3326    0.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9726    1.6237   -0.5858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2256    3.2071    0.8193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6194    1.9930   -0.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4892   -0.2781   -2.3103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7872   -0.8008   -2.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291   -1.5363   -0.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6896   -2.9798   -0.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8057   -1.6691    1.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4311    0.0389    0.7788 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7511   -2.2816    1.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6839    0.6283    0.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7249   -1.1615    0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7123    1.0705   -1.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7099   -0.6781   -1.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7524   -0.6090   -0.8611 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9489   -0.6703    0.6542 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 23 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  5 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
  9 48  1  0
 10 49  1  0
 10 50  1  0
 11 51  1  0
 11 52  1  0
 12 53  1  0
 12 54  1  0
 13 55  1  0
 13 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  0
 16 60  1  0
 18 61  1  0
 18 62  1  0
 19 63  1  1
 20 64  1  0
 21 65  1  0
 21 66  1  0
 25 67  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  0
 28 71  1  0
 29 72  1  0
 29 73  1  0
M  END
Download

PDB for HMDB0011152 (LysoPE(P-16:0/0:0))

HEADER    PROTEIN                                 20-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-APR-20         0                                  
HETATM    1  C   UNK     0      40.234 -11.381   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      38.973 -12.109   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      37.713 -11.381   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      41.494 -12.109   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      36.453 -12.109   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      37.990 -13.564   0.000  0.00  0.00           O+0
HETATM    7  P   UNK     0      42.754 -11.381   0.000  0.00  0.00           P+0
HETATM    8  O   UNK     0      42.027 -10.121   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      43.482 -12.641   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      44.014 -10.653   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      45.274 -11.381   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      46.535 -10.653   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      47.795 -11.381   0.000  0.00  0.00           N+0
HETATM   14  H   UNK     0      40.070 -13.619   0.000  0.00  0.00           H+0
HETATM   15  C   UNK     0      35.114 -11.347   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      33.776 -11.347   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      32.437 -12.109   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      31.099 -11.347   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      29.760 -12.109   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      28.422 -11.347   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      27.083 -12.109   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      25.766 -11.347   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      24.428 -12.109   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      23.089 -11.347   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      21.751 -12.109   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      20.412 -11.347   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      19.074 -12.109   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.735 -11.347   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.397 -12.109   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      15.058 -11.347   0.000  0.00  0.00           C+0
CONECT    1    2    4                                                       
CONECT    2    1    3    6   14                                             
CONECT    3    2    5                                                       
CONECT    4    1    7                                                       
CONECT    5    3   15                                                       
CONECT    6    2                                                            
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                                                            
CONECT   14    2                                                            
CONECT   15   16    5                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   58    0
END
Download

3D PDB for HMDB0011152 (LysoPE(P-16:0/0:0))

COMPND    HMDB0011152
HETATM    1  C1  UNL     1     -10.621  -0.373  -0.004  1.00  0.00           C  
HETATM    2  C2  UNL     1      -9.749  -1.588  -0.247  1.00  0.00           C  
HETATM    3  C3  UNL     1      -8.317  -0.999  -0.484  1.00  0.00           C  
HETATM    4  C4  UNL     1      -7.359  -2.088  -0.735  1.00  0.00           C  
HETATM    5  C5  UNL     1      -6.000  -1.702  -1.086  1.00  0.00           C  
HETATM    6  C6  UNL     1      -5.158  -0.844  -0.212  1.00  0.00           C  
HETATM    7  C7  UNL     1      -5.532   0.559  -0.021  1.00  0.00           C  
HETATM    8  C8  UNL     1      -4.780   1.366   0.974  1.00  0.00           C  
HETATM    9  C9  UNL     1      -3.318   1.502   0.848  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.478   0.302   1.092  1.00  0.00           C  
HETATM   11  C11 UNL     1      -0.985   0.595   0.898  1.00  0.00           C  
HETATM   12  C12 UNL     1      -0.460   1.645   1.815  1.00  0.00           C  
HETATM   13  C13 UNL     1       0.999   1.858   1.600  1.00  0.00           C  
HETATM   14  C14 UNL     1       1.300   2.307   0.196  1.00  0.00           C  
HETATM   15  C15 UNL     1       2.796   2.492   0.145  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.562   1.816  -0.682  1.00  0.00           C  
HETATM   17  O1  UNL     1       3.020   0.910  -1.536  1.00  0.00           O  
HETATM   18  C17 UNL     1       3.473  -0.367  -1.855  1.00  0.00           C  
HETATM   19  C18 UNL     1       3.570  -1.326  -0.716  1.00  0.00           C  
HETATM   20  O2  UNL     1       4.043  -2.543  -1.261  1.00  0.00           O  
HETATM   21  C19 UNL     1       4.673  -0.895   0.257  1.00  0.00           C  
HETATM   22  O3  UNL     1       5.828  -0.745  -0.511  1.00  0.00           O  
HETATM   23  P1  UNL     1       7.143  -0.267   0.432  1.00  0.00           P  
HETATM   24  O4  UNL     1       6.774   1.021   1.140  1.00  0.00           O  
HETATM   25  O5  UNL     1       7.419  -1.486   1.582  1.00  0.00           O  
HETATM   26  O6  UNL     1       8.469  -0.055  -0.583  1.00  0.00           O  
HETATM   27  C20 UNL     1       9.674  -0.186   0.111  1.00  0.00           C  
HETATM   28  C21 UNL     1      10.796   0.024  -0.901  1.00  0.00           C  
HETATM   29  N1  UNL     1      12.064  -0.101  -0.237  1.00  0.00           N  
HETATM   30  H1  UNL     1     -11.633  -0.649   0.344  1.00  0.00           H  
HETATM   31  H2  UNL     1     -10.071   0.250   0.753  1.00  0.00           H  
HETATM   32  H3  UNL     1     -10.635   0.216  -0.936  1.00  0.00           H  
HETATM   33  H4  UNL     1      -9.734  -2.286   0.591  1.00  0.00           H  
HETATM   34  H5  UNL     1     -10.006  -2.049  -1.218  1.00  0.00           H  
HETATM   35  H6  UNL     1      -8.426  -0.267  -1.267  1.00  0.00           H  
HETATM   36  H7  UNL     1      -8.115  -0.592   0.548  1.00  0.00           H  
HETATM   37  H8  UNL     1      -7.797  -2.693  -1.611  1.00  0.00           H  
HETATM   38  H9  UNL     1      -7.325  -2.819   0.144  1.00  0.00           H  
HETATM   39  H10 UNL     1      -5.400  -2.681  -1.187  1.00  0.00           H  
HETATM   40  H11 UNL     1      -5.927  -1.332  -2.176  1.00  0.00           H  
HETATM   41  H12 UNL     1      -4.957  -1.354   0.733  1.00  0.00           H  
HETATM   42  H13 UNL     1      -4.157  -0.823  -0.836  1.00  0.00           H  
HETATM   43  H14 UNL     1      -5.335   1.082  -1.063  1.00  0.00           H  
HETATM   44  H15 UNL     1      -6.607   0.806   0.093  1.00  0.00           H  
HETATM   45  H16 UNL     1      -5.053   1.014   2.035  1.00  0.00           H  
HETATM   46  H17 UNL     1      -5.185   2.441   0.994  1.00  0.00           H  
HETATM   47  H18 UNL     1      -2.974   2.316   1.560  1.00  0.00           H  
HETATM   48  H19 UNL     1      -3.132   1.895  -0.214  1.00  0.00           H  
HETATM   49  H20 UNL     1      -2.677  -0.621   0.602  1.00  0.00           H  
HETATM   50  H21 UNL     1      -2.598   0.067   2.213  1.00  0.00           H  
HETATM   51  H22 UNL     1      -0.830   0.925  -0.167  1.00  0.00           H  
HETATM   52  H23 UNL     1      -0.460  -0.369   1.011  1.00  0.00           H  
HETATM   53  H24 UNL     1      -0.599   1.355   2.886  1.00  0.00           H  
HETATM   54  H25 UNL     1      -1.027   2.609   1.675  1.00  0.00           H  
HETATM   55  H26 UNL     1       1.584   0.912   1.785  1.00  0.00           H  
HETATM   56  H27 UNL     1       1.430   2.584   2.342  1.00  0.00           H  
HETATM   57  H28 UNL     1       0.868   3.333   0.069  1.00  0.00           H  
HETATM   58  H29 UNL     1       0.973   1.624  -0.586  1.00  0.00           H  
HETATM   59  H30 UNL     1       3.226   3.207   0.819  1.00  0.00           H  
HETATM   60  H31 UNL     1       4.619   1.993  -0.669  1.00  0.00           H  
HETATM   61  H32 UNL     1       4.489  -0.278  -2.310  1.00  0.00           H  
HETATM   62  H33 UNL     1       2.787  -0.801  -2.618  1.00  0.00           H  
HETATM   63  H34 UNL     1       2.629  -1.536  -0.211  1.00  0.00           H  
HETATM   64  H35 UNL     1       4.690  -2.980  -0.675  1.00  0.00           H  
HETATM   65  H36 UNL     1       4.806  -1.669   1.047  1.00  0.00           H  
HETATM   66  H37 UNL     1       4.431   0.039   0.779  1.00  0.00           H  
HETATM   67  H38 UNL     1       7.751  -2.282   1.113  1.00  0.00           H  
HETATM   68  H39 UNL     1       9.684   0.628   0.864  1.00  0.00           H  
HETATM   69  H40 UNL     1       9.725  -1.161   0.602  1.00  0.00           H  
HETATM   70  H41 UNL     1      10.712   1.070  -1.267  1.00  0.00           H  
HETATM   71  H42 UNL     1      10.710  -0.678  -1.747  1.00  0.00           H  
HETATM   72  H43 UNL     1      12.752  -0.609  -0.861  1.00  0.00           H  
HETATM   73  H44 UNL     1      11.949  -0.670   0.654  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3   33   34
CONECT    3    4   35   36
CONECT    4    5   37   38
CONECT    5    6   39   40
CONECT    6    7   41   42
CONECT    7    8   43   44
CONECT    8    9   45   46
CONECT    9   10   47   48
CONECT   10   11   49   50
CONECT   11   12   51   52
CONECT   12   13   53   54
CONECT   13   14   55   56
CONECT   14   15   57   58
CONECT   15   16   16   59
CONECT   16   17   60
CONECT   17   18
CONECT   18   19   61   62
CONECT   19   20   21   63
CONECT   20   64
CONECT   21   22   65   66
CONECT   22   23
CONECT   23   24   24   25   26
CONECT   25   67
CONECT   26   27
CONECT   27   28   68   69
CONECT   28   29   70   71
CONECT   29   72   73
END
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SMILES for HMDB0011152 (LysoPE(P-16:0/0:0))

[H][C@@](O)(CO\C=C/CCCCCCCCCCCCCC)COP(O)(=O)OCCN
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INCHI for HMDB0011152 (LysoPE(P-16:0/0:0))

InChI=1S/C21H44NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-26-19-21(23)20-28-29(24,25)27-18-16-22/h15,17,21,23H,2-14,16,18-20,22H2,1H3,(H,24,25)/b17-15-/t21-/m1/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-(1Z-Hexadecenyl)-lysophosphatidylethanolamineHMDB
1-(1Z-Hexadecenyl)-sn-glycero-3-phosphoethanolamineHMDB
LPE(16:1)HMDB
LPE(p-16:0)HMDB
LPE(p-16:0/0:0)HMDB
Lysophosphatidylethanolamine(16:1)HMDB
Lysophosphatidylethanolamine(p-16:0)HMDB
Lysophosphatidylethanolamine(p-16:0/0:0)HMDB
LysoPE(16:1)HMDB
LysoPE(p-16:0)HMDB
LysoPE(O-16:1(1Z))HMDB
LysoPE(O-16:1(1Z)/0:0)HMDB
1-(1Z-Hexadecenyl)-gpeHMDB
GPE(16:1)HMDB
GPE(O-16:1(1Z))HMDB
GPE(O-16:1(1Z)/0:0)HMDB
GPE(p-16:0)HMDB
GPE(p-16:0/0:0)HMDB
LPE(O-16:1(1Z))HMDB
LPE(O-16:1(1Z)/0:0)HMDB
Lysophosphatidylethanolamine(O-16:1(1Z))HMDB
Lysophosphatidylethanolamine(O-16:1(1Z)/0:0)HMDB
1-(1-Enyl-palmitoyl)-gpeHMDB
LysoPE(P-16:0/0:0)HMDB
Chemical FormulaC21H44NO6P
Average Molecular Weight437.5509
Monoisotopic Molecular Weight437.290624657
IUPAC Name(2-aminoethoxy)[(2R)-3-[(1Z)-hexadec-1-en-1-yloxy]-2-hydroxypropoxy]phosphinic acid
Traditional Name2-aminoethoxy((2R)-3-[(1Z)-hexadec-1-en-1-yloxy]-2-hydroxypropoxy)phosphinic acid
CAS Registry Number174062-72-7
SMILES
[H][C@@](O)(CO\C=C/CCCCCCCCCCCCCC)COP(O)(=O)OCCN
InChI Identifier
InChI=1S/C21H44NO6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-26-19-21(23)20-28-29(24,25)27-18-16-22/h15,17,21,23H,2-14,16,18-20,22H2,1H3,(H,24,25)/b17-15-/t21-/m1/s1
InChI KeyQYTPGOPLNFESQC-NUTQULCTSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 1-(1z-alkenyl)-glycero-3-phosphoethanolamines. These are glycerophosphoglycerophosphates that carry exactly one 1Z-alkenyl chain attached to the glycerol moiety through an ether linkage.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassGlycerophospholipids
Sub ClassGlycerophosphoethanolamines
Direct Parent1-(1Z-alkenyl)-glycero-3-phosphoethanolamines
Alternative Parents
Substituents
  • 1-(1z-alkenyl)-glycero-3-phosphoethanolamine
  • Glycerol vinyl ether
  • Phosphoethanolamine
  • Dialkyl phosphate
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Alkyl phosphate
  • Secondary alcohol
  • Alcohol
  • Hydrocarbon derivative
  • Organic oxide
  • Primary amine
  • Organopnictogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Primary aliphatic amine
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
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
logP4.63ALOGPS
logP3.92ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)1.87ChemAxon
pKa (Strongest Basic)10ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area111.24 ŲChemAxon
Rotatable Bond Count22ChemAxon
Refractivity117.75 m³·mol⁻¹ChemAxon
Polarizability50.65 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+212.61131661259
DarkChem[M-H]-206.07231661259
DeepCCS[M+H]+187.31230932474
DeepCCS[M-H]-184.38630932474
DeepCCS[M-2H]-220.22230932474
DeepCCS[M+Na]+194.99930932474
AllCCS[M+H]+212.132859911
AllCCS[M+H-H2O]+210.232859911
AllCCS[M+NH4]+213.832859911
AllCCS[M+Na]+214.332859911
AllCCS[M-H]-208.532859911
AllCCS[M+Na-2H]-210.832859911
AllCCS[M+HCOO]-213.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
LysoPE(P-16:0/0:0)[H][C@@](O)(CO\C=C/CCCCCCCCCCCCCC)COP(O)(=O)OCCN3633.2Standard polar33892256
LysoPE(P-16:0/0:0)[H][C@@](O)(CO\C=C/CCCCCCCCCCCCCC)COP(O)(=O)OCCN2973.9Standard non polar33892256
LysoPE(P-16:0/0:0)[H][C@@](O)(CO\C=C/CCCCCCCCCCCCCC)COP(O)(=O)OCCN3334.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
LysoPE(P-16:0/0:0),1TMS,isomer #1CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCCN)O[Si](C)(C)C3293.0Semi standard non polar33892256
LysoPE(P-16:0/0:0),1TMS,isomer #2CCCCCCCCCCCCCC/C=C\OC[C@@H](O)COP(=O)(OCCN)O[Si](C)(C)C3269.4Semi standard non polar33892256
LysoPE(P-16:0/0:0),1TMS,isomer #3CCCCCCCCCCCCCC/C=C\OC[C@@H](O)COP(=O)(O)OCCN[Si](C)(C)C3380.6Semi standard non polar33892256
LysoPE(P-16:0/0:0),2TMS,isomer #1CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(OCCN)O[Si](C)(C)C)O[Si](C)(C)C3269.2Semi standard non polar33892256
LysoPE(P-16:0/0:0),2TMS,isomer #1CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(OCCN)O[Si](C)(C)C)O[Si](C)(C)C3044.3Standard non polar33892256
LysoPE(P-16:0/0:0),2TMS,isomer #1CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(OCCN)O[Si](C)(C)C)O[Si](C)(C)C4338.3Standard polar33892256
LysoPE(P-16:0/0:0),2TMS,isomer #2CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCCN[Si](C)(C)C)O[Si](C)(C)C3341.3Semi standard non polar33892256
LysoPE(P-16:0/0:0),2TMS,isomer #2CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCCN[Si](C)(C)C)O[Si](C)(C)C3200.7Standard non polar33892256
LysoPE(P-16:0/0:0),2TMS,isomer #2CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCCN[Si](C)(C)C)O[Si](C)(C)C4351.3Standard polar33892256
LysoPE(P-16:0/0:0),2TMS,isomer #3CCCCCCCCCCCCCC/C=C\OC[C@@H](O)COP(=O)(OCCN[Si](C)(C)C)O[Si](C)(C)C3322.3Semi standard non polar33892256
LysoPE(P-16:0/0:0),2TMS,isomer #3CCCCCCCCCCCCCC/C=C\OC[C@@H](O)COP(=O)(OCCN[Si](C)(C)C)O[Si](C)(C)C3222.0Standard non polar33892256
LysoPE(P-16:0/0:0),2TMS,isomer #3CCCCCCCCCCCCCC/C=C\OC[C@@H](O)COP(=O)(OCCN[Si](C)(C)C)O[Si](C)(C)C3844.0Standard polar33892256
LysoPE(P-16:0/0:0),2TMS,isomer #4CCCCCCCCCCCCCC/C=C\OC[C@@H](O)COP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C3525.0Semi standard non polar33892256
LysoPE(P-16:0/0:0),2TMS,isomer #4CCCCCCCCCCCCCC/C=C\OC[C@@H](O)COP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C3253.3Standard non polar33892256
LysoPE(P-16:0/0:0),2TMS,isomer #4CCCCCCCCCCCCCC/C=C\OC[C@@H](O)COP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C4412.2Standard polar33892256
LysoPE(P-16:0/0:0),3TMS,isomer #1CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(OCCN[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C3305.9Semi standard non polar33892256
LysoPE(P-16:0/0:0),3TMS,isomer #1CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(OCCN[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C3208.5Standard non polar33892256
LysoPE(P-16:0/0:0),3TMS,isomer #1CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(OCCN[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C3551.8Standard polar33892256
LysoPE(P-16:0/0:0),3TMS,isomer #2CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C3496.6Semi standard non polar33892256
LysoPE(P-16:0/0:0),3TMS,isomer #2CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C3257.4Standard non polar33892256
LysoPE(P-16:0/0:0),3TMS,isomer #2CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C4078.2Standard polar33892256
LysoPE(P-16:0/0:0),3TMS,isomer #3CCCCCCCCCCCCCC/C=C\OC[C@@H](O)COP(=O)(OCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C3503.1Semi standard non polar33892256
LysoPE(P-16:0/0:0),3TMS,isomer #3CCCCCCCCCCCCCC/C=C\OC[C@@H](O)COP(=O)(OCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C3277.7Standard non polar33892256
LysoPE(P-16:0/0:0),3TMS,isomer #3CCCCCCCCCCCCCC/C=C\OC[C@@H](O)COP(=O)(OCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C3676.7Standard polar33892256
LysoPE(P-16:0/0:0),4TMS,isomer #1CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(OCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C3491.8Semi standard non polar33892256
LysoPE(P-16:0/0:0),4TMS,isomer #1CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(OCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C3250.6Standard non polar33892256
LysoPE(P-16:0/0:0),4TMS,isomer #1CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(OCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C3420.9Standard polar33892256
LysoPE(P-16:0/0:0),1TBDMS,isomer #1CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCCN)O[Si](C)(C)C(C)(C)C3514.5Semi standard non polar33892256
LysoPE(P-16:0/0:0),1TBDMS,isomer #2CCCCCCCCCCCCCC/C=C\OC[C@@H](O)COP(=O)(OCCN)O[Si](C)(C)C(C)(C)C3466.8Semi standard non polar33892256
LysoPE(P-16:0/0:0),1TBDMS,isomer #3CCCCCCCCCCCCCC/C=C\OC[C@@H](O)COP(=O)(O)OCCN[Si](C)(C)C(C)(C)C3595.6Semi standard non polar33892256
LysoPE(P-16:0/0:0),2TBDMS,isomer #1CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(OCCN)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3682.0Semi standard non polar33892256
LysoPE(P-16:0/0:0),2TBDMS,isomer #1CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(OCCN)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3295.8Standard non polar33892256
LysoPE(P-16:0/0:0),2TBDMS,isomer #1CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(OCCN)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4296.9Standard polar33892256
LysoPE(P-16:0/0:0),2TBDMS,isomer #2CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCCN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3770.8Semi standard non polar33892256
LysoPE(P-16:0/0:0),2TBDMS,isomer #2CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCCN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3475.0Standard non polar33892256
LysoPE(P-16:0/0:0),2TBDMS,isomer #2CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCCN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4296.5Standard polar33892256
LysoPE(P-16:0/0:0),2TBDMS,isomer #3CCCCCCCCCCCCCC/C=C\OC[C@@H](O)COP(=O)(OCCN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3760.2Semi standard non polar33892256
LysoPE(P-16:0/0:0),2TBDMS,isomer #3CCCCCCCCCCCCCC/C=C\OC[C@@H](O)COP(=O)(OCCN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3477.2Standard non polar33892256
LysoPE(P-16:0/0:0),2TBDMS,isomer #3CCCCCCCCCCCCCC/C=C\OC[C@@H](O)COP(=O)(OCCN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3917.9Standard polar33892256
LysoPE(P-16:0/0:0),2TBDMS,isomer #4CCCCCCCCCCCCCC/C=C\OC[C@@H](O)COP(=O)(O)OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3963.9Semi standard non polar33892256
LysoPE(P-16:0/0:0),2TBDMS,isomer #4CCCCCCCCCCCCCC/C=C\OC[C@@H](O)COP(=O)(O)OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C3521.3Standard non polar33892256
LysoPE(P-16:0/0:0),2TBDMS,isomer #4CCCCCCCCCCCCCC/C=C\OC[C@@H](O)COP(=O)(O)OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C4346.9Standard polar33892256
LysoPE(P-16:0/0:0),3TBDMS,isomer #1CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(OCCN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3967.9Semi standard non polar33892256
LysoPE(P-16:0/0:0),3TBDMS,isomer #1CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(OCCN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3593.1Standard non polar33892256
LysoPE(P-16:0/0:0),3TBDMS,isomer #1CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(OCCN[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3705.1Standard polar33892256
LysoPE(P-16:0/0:0),3TBDMS,isomer #2CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4225.9Semi standard non polar33892256
LysoPE(P-16:0/0:0),3TBDMS,isomer #2CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3662.0Standard non polar33892256
LysoPE(P-16:0/0:0),3TBDMS,isomer #2CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4057.7Standard polar33892256
LysoPE(P-16:0/0:0),3TBDMS,isomer #3CCCCCCCCCCCCCC/C=C\OC[C@@H](O)COP(=O)(OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4173.2Semi standard non polar33892256
LysoPE(P-16:0/0:0),3TBDMS,isomer #3CCCCCCCCCCCCCC/C=C\OC[C@@H](O)COP(=O)(OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3656.6Standard non polar33892256
LysoPE(P-16:0/0:0),3TBDMS,isomer #3CCCCCCCCCCCCCC/C=C\OC[C@@H](O)COP(=O)(OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3788.7Standard polar33892256
LysoPE(P-16:0/0:0),4TBDMS,isomer #1CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C4405.5Semi standard non polar33892256
LysoPE(P-16:0/0:0),4TBDMS,isomer #1CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3753.1Standard non polar33892256
LysoPE(P-16:0/0:0),4TBDMS,isomer #1CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(OCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C3634.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - LysoPE(P-16:0/0:0) GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f6x-4911100000-d1601c2704b1a1e118ef2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - LysoPE(P-16:0/0:0) GC-MS (1 TMS) - 70eV, Positivesplash10-0it9-7491200000-2eb4e80e5df4cef2110d2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - LysoPE(P-16:0/0:0) GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LysoPE(P-16:0/0:0) 10V, Positive-QTOFsplash10-0006-9020200000-e163fc5a1ee5330da77d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LysoPE(P-16:0/0:0) 20V, Positive-QTOFsplash10-0006-9120000000-fe3ce0f563cf0b8c447a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LysoPE(P-16:0/0:0) 40V, Positive-QTOFsplash10-0006-9130000000-e797e3149b9f3935a2a82017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LysoPE(P-16:0/0:0) 10V, Negative-QTOFsplash10-000i-3485900000-e3410801ae2e61ac63ca2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LysoPE(P-16:0/0:0) 20V, Negative-QTOFsplash10-004l-9541000000-76579d705c9a17b33cff2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LysoPE(P-16:0/0:0) 40V, Negative-QTOFsplash10-01t9-9000000000-c2853fc10de5a9dc06472017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LysoPE(P-16:0/0:0) 10V, Negative-QTOFsplash10-000i-0000900000-d8db21ed47b93cb4b7a12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LysoPE(P-16:0/0:0) 20V, Negative-QTOFsplash10-000i-0111900000-929406e3ce92241cadcf2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - LysoPE(P-16:0/0:0) 40V, Negative-QTOFsplash10-000i-0000900000-d8db21ed47b93cb4b7a12021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)2022-08-21Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • Membrane
Biospecimen Locations
  • Blood
  • Feces
Tissue Locations
  • Placenta
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Kidney cancer		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothColorectal Cancer details
Associated Disorders and Diseases
Disease References
Kidney cancer
  1. Lin L, Huang Z, Gao Y, Chen Y, Hang W, Xing J, Yan X: LC-MS-based serum metabolic profiling for genitourinary cancer classification and cancer type-specific biomarker discovery. Proteomics. 2012 Aug;12(14):2238-46. doi: 10.1002/pmic.201200016. [PubMed:22685041 ]
Colorectal cancer
  1. Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016. [PubMed:27275383 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB027927
KNApSAcK IDNot Available
Chemspider ID24769219
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound42607469
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. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. Divecha N, Irvine RF: Phospholipid signaling. Cell. 1995 Jan 27;80(2):269-78. [PubMed:7834746 ]
  6. Elshenawy S, Pinney SE, Stuart T, Doulias PT, Zura G, Parry S, Elovitz MA, Bennett MJ, Bansal A, Strauss JF 3rd, Ischiropoulos H, Simmons RA: The Metabolomic Signature of the Placenta in Spontaneous Preterm Birth. Int J Mol Sci. 2020 Feb 4;21(3). pii: ijms21031043. doi: 10.3390/ijms21031043. [PubMed:32033212 ]
  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.

Only showing the first 10 proteins. There are 30 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details
1. 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
References
  1. Kurz M, Brachvogel V, Matter H, Stengelin S, Thuring H, Kramer W: Insights into the bile acid transportation system: the human ileal lipid-binding protein-cholyltaurine complex and its comparison with homologous structures. Proteins. 2003 Feb 1;50(2):312-28. [PubMed:12486725 ]
Enzyme Details
2. Phospholipase D1
General function:
Involved in protein binding
Specific function:
Implicated as a critical step in numerous cellular pathways, including signal transduction, membrane trafficking, and the regulation of mitosis. May be involved in the regulation of perinuclear intravesicular membrane traffic (By similarity).
Gene Name:
PLD1
Uniprot ID:
Q13393
Molecular weight:
124183.135
References
  1. Kurz M, Brachvogel V, Matter H, Stengelin S, Thuring H, Kramer W: Insights into the bile acid transportation system: the human ileal lipid-binding protein-cholyltaurine complex and its comparison with homologous structures. Proteins. 2003 Feb 1;50(2):312-28. [PubMed:12486725 ]
Enzyme Details
3. Probable phospholipid-transporting ATPase IG
General function:
Involved in ATP binding
Specific function:
ATP + H(2)O + phospholipid(In) = ADP + phosphate + phospholipid(Out)
Gene Name:
ATP11C
Uniprot ID:
Q8NB49
Molecular weight:
129476.0
References
  1. Kurz M, Brachvogel V, Matter H, Stengelin S, Thuring H, Kramer W: Insights into the bile acid transportation system: the human ileal lipid-binding protein-cholyltaurine complex and its comparison with homologous structures. Proteins. 2003 Feb 1;50(2):312-28. [PubMed:12486725 ]
Enzyme Details
4. Probable phospholipid-transporting ATPase IH
General function:
Involved in ATP binding
Specific function:
ATP + H(2)O + phospholipid(In) = ADP + phosphate + phospholipid(Out)
Gene Name:
ATP11A
Uniprot ID:
P98196
Molecular weight:
129754.6
References
  1. Kurz M, Brachvogel V, Matter H, Stengelin S, Thuring H, Kramer W: Insights into the bile acid transportation system: the human ileal lipid-binding protein-cholyltaurine complex and its comparison with homologous structures. Proteins. 2003 Feb 1;50(2):312-28. [PubMed:12486725 ]
Enzyme Details
5. Probable phospholipid-transporting ATPase VA
General function:
Involved in ATP binding
Specific function:
ATP + H(2)O + phospholipid(In) = ADP + phosphate + phospholipid(Out)
Gene Name:
ATP10A
Uniprot ID:
O60312
Molecular weight:
167686.6
References
  1. Kurz M, Brachvogel V, Matter H, Stengelin S, Thuring H, Kramer W: Insights into the bile acid transportation system: the human ileal lipid-binding protein-cholyltaurine complex and its comparison with homologous structures. Proteins. 2003 Feb 1;50(2):312-28. [PubMed:12486725 ]
Enzyme Details
6. Probable phospholipid-transporting ATPase IC
General function:
Involved in ATP binding
Specific function:
May play a role in the transport of aminophospholipids from the outer to the inner leaflet of various membranes and the maintenance of asymmetric distribution of phospholipids in the canicular membrane. May have a role in transport of bile acids into the canaliculus, uptake of bile acids from intestinal contents into intestinal mucosa or both
Gene Name:
ATP8B1
Uniprot ID:
O43520
Molecular weight:
143694.1
References
  1. Kurz M, Brachvogel V, Matter H, Stengelin S, Thuring H, Kramer W: Insights into the bile acid transportation system: the human ileal lipid-binding protein-cholyltaurine complex and its comparison with homologous structures. Proteins. 2003 Feb 1;50(2):312-28. [PubMed:12486725 ]
Enzyme Details
7. Probable phospholipid-transporting ATPase IIA
General function:
Involved in ATP binding
Specific function:
ATP + H(2)O + phospholipid(In) = ADP + phosphate + phospholipid(Out)
Gene Name:
ATP9A
Uniprot ID:
O75110
Molecular weight:
118581.5
References
  1. Kurz M, Brachvogel V, Matter H, Stengelin S, Thuring H, Kramer W: Insights into the bile acid transportation system: the human ileal lipid-binding protein-cholyltaurine complex and its comparison with homologous structures. Proteins. 2003 Feb 1;50(2):312-28. [PubMed:12486725 ]
Enzyme Details
8. Probable phospholipid-transporting ATPase VD
General function:
Involved in ATP binding
Specific function:
ATP + H(2)O + phospholipid(In) = ADP + phosphate + phospholipid(Out)
Gene Name:
ATP10D
Uniprot ID:
Q9P241
Molecular weight:
160272.3
References
  1. Kurz M, Brachvogel V, Matter H, Stengelin S, Thuring H, Kramer W: Insights into the bile acid transportation system: the human ileal lipid-binding protein-cholyltaurine complex and its comparison with homologous structures. Proteins. 2003 Feb 1;50(2):312-28. [PubMed:12486725 ]
Enzyme Details
9. Probable phospholipid-transporting ATPase IB
General function:
Involved in ATP binding
Specific function:
ATP + H(2)O + phospholipid(In) = ADP + phosphate + phospholipid(Out)
Gene Name:
ATP8A2
Uniprot ID:
Q9NTI2
Molecular weight:
129240.4
References
  1. Kurz M, Brachvogel V, Matter H, Stengelin S, Thuring H, Kramer W: Insights into the bile acid transportation system: the human ileal lipid-binding protein-cholyltaurine complex and its comparison with homologous structures. Proteins. 2003 Feb 1;50(2):312-28. [PubMed:12486725 ]
Enzyme Details
10. Probable phospholipid-transporting ATPase IA
General function:
Involved in ATP binding
Specific function:
May play a role in the transport of aminophospholipids from the outer to the inner leaflet of various membranes and the maintenance of asymmetric distribution of phospholipids, mainly in secretory vesicles
Gene Name:
ATP8A1
Uniprot ID:
Q9Y2Q0
Molecular weight:
131368.2
References
  1. Kurz M, Brachvogel V, Matter H, Stengelin S, Thuring H, Kramer W: Insights into the bile acid transportation system: the human ileal lipid-binding protein-cholyltaurine complex and its comparison with homologous structures. Proteins. 2003 Feb 1;50(2):312-28. [PubMed:12486725 ]

Only showing the first 10 proteins. There are 30 proteins in total.

Show all enzymes and transporters