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Showing metabocard for Phosphatidylethanolamine (HMDB0060501)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (2) Show 2 proteinsXML
enzymes (2) Show 2 proteins
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2013-05-17 01:25:22 UTC
Update Date2022-03-07 03:17:46 UTC
HMDB IDHMDB0060501
Secondary Accession Numbers
  • HMDB60501
Metabolite Identification
Common NamePhosphatidylethanolamine
DescriptionPhosphatidylethanolamine (cephalin, sometimes abbreviated PE) is a lipid found in biological membranes. It is synthesized by the addition of CDP-ethanolamine to diglyceride, releasing CMP. S-adenosyl methionine can subsequently methylate the amine of phosphatidyl ethanolamine to yield phosphatidyl choline. Cephalin is a phospholipid, which is a lipid derivative. It is not to be confused with the molecule of the same name that is an alkaloid constituent of Ipecac. (Wikipedia )
Structure
Data?1563866068
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0060501 (Phosphatidylethanolamine)


  Mrv1652306251823472D          

 52 51  0  0  1  0            999 V2000
  -12.9789   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8854   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2645   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1710   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5500   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4565   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8355   -6.7322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7420   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1211   -7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 51 48  1  0  0  0  0
 51 49  1  0  0  0  0
 39 52  1  1  0  0  0
M  END
Download

3D MOL for HMDB0060501 (Phosphatidylethanolamine)

HMDB0060501
     RDKit          3D
Phosphatidylethanolamine
133132  0  0  0  0  0  0  0  0999 V2000
   13.3865    3.5600   -1.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6380    3.0782   -0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9356    1.6513   -0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2352    0.6919    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8867    0.1654    0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7323    1.0712    0.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4027    0.2310    0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3223    1.2611    0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9283    0.7160    0.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9530    1.8735    0.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0318    2.7751   -0.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1386    0.4712   -2.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5959    0.0978   -0.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5184    0.9992   -0.3778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3159    1.0872   -1.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6505   -0.2194   -1.3682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0877   -1.1099   -2.1100 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4910   -0.5163   -0.6423 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1141   -1.7850   -0.7638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3839   -1.7977    0.0786 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9622   -1.5686    1.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0579   -2.6188    1.7965 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5384   -2.5482    3.3521 P   0  0  1  0  0  5  0  0  0  0  0  0
    1.8579   -1.7867    3.3380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5298   -1.6817    4.3485 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5807   -5.0987    3.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9066   -6.4145    3.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3188   -6.4431    4.0748 N   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.5621    0.0275   -1.8035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9329    1.4136   -1.6358 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6581    1.6029   -0.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4145   -0.3846   -0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9750    1.6127    1.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for HMDB0060501 (Phosphatidylethanolamine)


  Mrv1652306251823472D          

 52 51  0  0  1  0            999 V2000
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 39 52  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0060501

> <DATABASE_NAME>
hmdb

> <SMILES>
[H][C@](COC(=O)CCCCCCCCCCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)/t39-/m0/s1

> <INCHI_KEY>
LVNGJLRDBYCPGB-KDXMTYKHSA-N

> <FORMULA>
C41H82NO8P

> <MOLECULAR_WEIGHT>
748.0654

> <EXACT_MASS>
747.577805117

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
133

> <JCHEM_AVERAGE_POLARIZABILITY>
94.69982679943321

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)[(2S)-2,3-bis(octadecanoyloxy)propoxy]phosphinic acid

> <ALOGPS_LOGP>
8.91

> <JCHEM_LOGP>
12.229190019136755

> <ALOGPS_LOGS>
-7.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8688003136581992

> <JCHEM_PKA_STRONGEST_BASIC>
9.999929336362278

> <JCHEM_POLAR_SURFACE_AREA>
134.38000000000002

> <JCHEM_REFRACTIVITY>
209.40789999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
43

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.43e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-aminoethoxy((2S)-2,3-bis(octadecanoyloxy)propoxy)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0060501 (Phosphatidylethanolamine)

HMDB0060501
     RDKit          3D
Phosphatidylethanolamine
133132  0  0  0  0  0  0  0  0999 V2000
   13.3865    3.5600   -1.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6380    3.0782   -0.4662 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9356    1.6513   -0.3333 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2352    0.6919    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8867    0.1654    0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7323    1.0712    0.4634 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4027    0.2310    0.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3223    1.2611    0.5656 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9283    0.7160    0.6137 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9530    1.8735    0.6542 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0318    2.7751   -0.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.0750    1.3572    0.8663 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5901    2.1097    2.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0269    3.4999    2.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6322    4.1444    3.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0566    5.5516    3.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9834    2.9217   -1.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5975    3.7052   -0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5385    4.5999   -1.5117 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7418    3.5742    0.5747 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4886    3.6173   -1.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.0804    1.6151   -0.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9920    1.2608   -1.4383 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9520   -0.2552    0.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4023    1.0481    1.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8523   -0.4192   -0.6290 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7758   -0.7071    1.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7820    1.7436    1.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6581    1.6029   -0.5359 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4145   -0.3846   -0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4515   -0.3058    1.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4821    1.8226    1.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4619    2.0443   -0.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7073   -0.0184   -0.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8177    0.1877    1.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9750    1.6127    1.0546 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3865    2.5057    1.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9514    3.4739   -0.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2034    3.5642   -0.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8372    1.8128   -2.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0611    3.3577   -2.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8937    2.5922   -2.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9358    1.7460   -3.6385 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9384   -0.3178   -2.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3440    0.1817   -2.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0384   -0.9074   -1.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2833   -0.2023   -0.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1639    0.5409    0.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9025    2.0020   -0.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5754    1.7862   -0.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5803    1.4861   -2.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3647   -1.9703   -1.8350 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5330   -2.5942   -0.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8224   -2.7969    0.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3724   -0.6290    1.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8041   -1.6266    2.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0313   -1.3238    5.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4524   -5.0553    2.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3723   -6.5285    4.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6673   -7.2913    3.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9341   -6.5020    3.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5690   -5.6324    4.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7636    0.5217   -0.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1726    0.2461   -2.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2721   -1.3291   -0.7889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5175   -0.0813   -2.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0380   -2.7748   -2.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3982   -1.4969   -3.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7100   -2.0091   -3.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7829   -3.5149   -3.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8930   -2.3341   -1.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1155   -3.9261   -1.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3442   -4.4282   -1.3023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0228   -4.5261   -3.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6643   -2.5442   -1.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2610   -3.7459   -2.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2834   -2.2492   -4.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7315   -1.7836   -3.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9401   -0.4748   -3.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3488    0.1204   -3.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6366    0.1588   -1.9471 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3160   -0.5873   -0.9397 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2002    2.0452   -2.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8140    1.3376   -1.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9255    3.0970   -0.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5200    2.2245   -0.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9707    1.2216    0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.6997    2.2274    1.9173 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4225    4.0973    1.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.9897    5.5267    3.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1348    5.8852    4.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for HMDB0060501 (Phosphatidylethanolamine)

HEADER    PROTEIN                                 25-JUN-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-JUN-18         0                                  
HETATM    1  C   UNK     0     -24.227 -13.337   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      27.786 -12.567   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -22.894 -12.567   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      26.452 -13.337   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -21.560 -13.337   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      25.119 -12.567   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -20.226 -12.567   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      23.785 -13.337   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -18.893 -13.337   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      22.451 -12.567   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -17.559 -12.567   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      21.118 -13.337   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -16.225 -13.337   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      19.784 -12.567   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -14.892 -12.567   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.450 -13.337   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -13.558 -13.337   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      17.117 -12.567   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -12.224 -12.567   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      15.783 -13.337   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -10.891 -13.337   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.449 -12.567   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -9.557 -12.567   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.116 -13.337   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -8.223 -13.337   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.782 -12.567   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.890 -12.567   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.448 -13.337   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.556 -13.337   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.115 -12.567   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.222 -12.567   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.781 -13.337   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.888 -13.337   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.447 -12.567   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       7.630 -18.520   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.090 -18.520   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.113 -12.567   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.446 -14.877   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.446 -13.337   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.555 -12.567   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.114 -13.337   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0       8.400 -19.854   0.000  0.00  0.00           N+0
HETATM   43  O   UNK     0      -1.555 -11.027   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       5.114 -14.877   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       2.240 -17.187   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       3.780 -18.727   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      -0.221 -13.337   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       5.320 -17.187   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       3.780 -15.647   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       3.780 -12.567   0.000  0.00  0.00           O+0
HETATM   51  P   UNK     0       3.780 -17.187   0.000  0.00  0.00           P+0
HETATM   52  H   UNK     0       1.113 -14.107   0.000  0.00  0.00           H+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   10                                                       
CONECT    9    7   11                                                       
CONECT   10    8   12                                                       
CONECT   11    9   13                                                       
CONECT   12   10   14                                                       
CONECT   13   11   15                                                       
CONECT   14   12   16                                                       
CONECT   15   13   17                                                       
CONECT   16   14   18                                                       
CONECT   17   15   19                                                       
CONECT   18   16   20                                                       
CONECT   19   17   21                                                       
CONECT   20   18   22                                                       
CONECT   21   19   23                                                       
CONECT   22   20   24                                                       
CONECT   23   21   25                                                       
CONECT   24   22   26                                                       
CONECT   25   23   27                                                       
CONECT   26   24   28                                                       
CONECT   27   25   29                                                       
CONECT   28   26   30                                                       
CONECT   29   27   31                                                       
CONECT   30   28   32                                                       
CONECT   31   29   33                                                       
CONECT   32   30   34                                                       
CONECT   33   31   40                                                       
CONECT   34   32   41                                                       
CONECT   35   36   42                                                       
CONECT   36   35   48                                                       
CONECT   37   39   47                                                       
CONECT   38   39   49                                                       
CONECT   39   37   38   50   52                                             
CONECT   40   33   43   47                                                  
CONECT   41   34   44   50                                                  
CONECT   42   35                                                            
CONECT   43   40                                                            
CONECT   44   41                                                            
CONECT   45   51                                                            
CONECT   46   51                                                            
CONECT   47   37   40                                                       
CONECT   48   36   51                                                       
CONECT   49   38   51                                                       
CONECT   50   39   41                                                       
CONECT   51   45   46   48   49                                             
CONECT   52   39                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  102    0
END
Download

3D PDB for HMDB0060501 (Phosphatidylethanolamine)

COMPND    HMDB0060501
HETATM    1  C1  UNL     1      13.386   3.560  -1.061  1.00  0.00           C  
HETATM    2  C2  UNL     1      14.638   3.078  -0.466  1.00  0.00           C  
HETATM    3  C3  UNL     1      14.936   1.651  -0.333  1.00  0.00           C  
HETATM    4  C4  UNL     1      14.235   0.692   0.474  1.00  0.00           C  
HETATM    5  C5  UNL     1      12.887   0.165   0.378  1.00  0.00           C  
HETATM    6  C6  UNL     1      11.732   1.071   0.463  1.00  0.00           C  
HETATM    7  C7  UNL     1      10.403   0.231   0.499  1.00  0.00           C  
HETATM    8  C8  UNL     1       9.322   1.261   0.566  1.00  0.00           C  
HETATM    9  C9  UNL     1       7.928   0.716   0.614  1.00  0.00           C  
HETATM   10  C10 UNL     1       6.953   1.873   0.654  1.00  0.00           C  
HETATM   11  C11 UNL     1       7.032   2.775  -0.492  1.00  0.00           C  
HETATM   12  C12 UNL     1       6.888   2.371  -1.877  1.00  0.00           C  
HETATM   13  C13 UNL     1       5.714   1.770  -2.488  1.00  0.00           C  
HETATM   14  C14 UNL     1       5.139   0.471  -2.196  1.00  0.00           C  
HETATM   15  C15 UNL     1       4.596   0.098  -0.880  1.00  0.00           C  
HETATM   16  C16 UNL     1       3.518   0.999  -0.378  1.00  0.00           C  
HETATM   17  C17 UNL     1       2.316   1.087  -1.252  1.00  0.00           C  
HETATM   18  C18 UNL     1       1.651  -0.219  -1.368  1.00  0.00           C  
HETATM   19  O1  UNL     1       2.088  -1.110  -2.110  1.00  0.00           O  
HETATM   20  O2  UNL     1       0.491  -0.516  -0.642  1.00  0.00           O  
HETATM   21  C19 UNL     1      -0.114  -1.785  -0.764  1.00  0.00           C  
HETATM   22  C20 UNL     1      -1.384  -1.798   0.079  1.00  0.00           C  
HETATM   23  C21 UNL     1      -0.962  -1.569   1.504  1.00  0.00           C  
HETATM   24  O3  UNL     1      -0.058  -2.619   1.797  1.00  0.00           O  
HETATM   25  P1  UNL     1       0.538  -2.548   3.352  1.00  0.00           P  
HETATM   26  O4  UNL     1       1.858  -1.787   3.338  1.00  0.00           O  
HETATM   27  O5  UNL     1      -0.530  -1.682   4.348  1.00  0.00           O  
HETATM   28  O6  UNL     1       0.877  -4.083   3.988  1.00  0.00           O  
HETATM   29  C22 UNL     1       0.581  -5.099   3.112  1.00  0.00           C  
HETATM   30  C23 UNL     1       0.907  -6.415   3.750  1.00  0.00           C  
HETATM   31  N1  UNL     1       2.319  -6.443   4.075  1.00  0.00           N  
HETATM   32  O7  UNL     1      -2.305  -0.837  -0.404  1.00  0.00           O  
HETATM   33  C24 UNL     1      -3.566  -1.228  -0.840  1.00  0.00           C  
HETATM   34  O8  UNL     1      -3.795  -2.477  -0.743  1.00  0.00           O  
HETATM   35  C25 UNL     1      -4.548  -0.275  -1.369  1.00  0.00           C  
HETATM   36  C26 UNL     1      -5.865  -0.917  -1.748  1.00  0.00           C  
HETATM   37  C27 UNL     1      -5.747  -1.975  -2.798  1.00  0.00           C  
HETATM   38  C28 UNL     1      -7.113  -2.557  -3.141  1.00  0.00           C  
HETATM   39  C29 UNL     1      -7.801  -3.145  -1.971  1.00  0.00           C  
HETATM   40  C30 UNL     1      -9.143  -3.694  -2.190  1.00  0.00           C  
HETATM   41  C31 UNL     1     -10.375  -2.978  -2.377  1.00  0.00           C  
HETATM   42  C32 UNL     1     -10.586  -1.918  -3.354  1.00  0.00           C  
HETATM   43  C33 UNL     1      -9.995  -0.576  -3.116  1.00  0.00           C  
HETATM   44  C34 UNL     1     -10.562   0.027  -1.804  1.00  0.00           C  
HETATM   45  C35 UNL     1      -9.933   1.414  -1.636  1.00  0.00           C  
HETATM   46  C36 UNL     1     -10.408   2.096  -0.395  1.00  0.00           C  
HETATM   47  C37 UNL     1     -10.075   1.357   0.866  1.00  0.00           C  
HETATM   48  C38 UNL     1     -10.590   2.110   2.045  1.00  0.00           C  
HETATM   49  C39 UNL     1     -10.027   3.500   2.182  1.00  0.00           C  
HETATM   50  C40 UNL     1     -10.632   4.144   3.431  1.00  0.00           C  
HETATM   51  C41 UNL     1     -10.057   5.552   3.558  1.00  0.00           C  
HETATM   52  H1  UNL     1      12.983   2.922  -1.877  1.00  0.00           H  
HETATM   53  H2  UNL     1      12.597   3.705  -0.307  1.00  0.00           H  
HETATM   54  H3  UNL     1      13.538   4.600  -1.512  1.00  0.00           H  
HETATM   55  H4  UNL     1      14.742   3.574   0.575  1.00  0.00           H  
HETATM   56  H5  UNL     1      15.489   3.617  -1.033  1.00  0.00           H  
HETATM   57  H6  UNL     1      16.080   1.615  -0.065  1.00  0.00           H  
HETATM   58  H7  UNL     1      14.992   1.261  -1.438  1.00  0.00           H  
HETATM   59  H8  UNL     1      14.952  -0.255   0.519  1.00  0.00           H  
HETATM   60  H9  UNL     1      14.402   1.048   1.601  1.00  0.00           H  
HETATM   61  H10 UNL     1      12.852  -0.419  -0.629  1.00  0.00           H  
HETATM   62  H11 UNL     1      12.776  -0.707   1.122  1.00  0.00           H  
HETATM   63  H12 UNL     1      11.782   1.744   1.300  1.00  0.00           H  
HETATM   64  H13 UNL     1      11.658   1.603  -0.536  1.00  0.00           H  
HETATM   65  H14 UNL     1      10.415  -0.385  -0.398  1.00  0.00           H  
HETATM   66  H15 UNL     1      10.451  -0.306   1.451  1.00  0.00           H  
HETATM   67  H16 UNL     1       9.482   1.823   1.535  1.00  0.00           H  
HETATM   68  H17 UNL     1       9.462   2.044  -0.230  1.00  0.00           H  
HETATM   69  H18 UNL     1       7.707  -0.018  -0.172  1.00  0.00           H  
HETATM   70  H19 UNL     1       7.818   0.188   1.587  1.00  0.00           H  
HETATM   71  H20 UNL     1       5.975   1.613   1.055  1.00  0.00           H  
HETATM   72  H21 UNL     1       7.387   2.506   1.542  1.00  0.00           H  
HETATM   73  H22 UNL     1       7.951   3.474  -0.373  1.00  0.00           H  
HETATM   74  H23 UNL     1       6.203   3.564  -0.304  1.00  0.00           H  
HETATM   75  H24 UNL     1       7.837   1.813  -2.250  1.00  0.00           H  
HETATM   76  H25 UNL     1       7.061   3.358  -2.488  1.00  0.00           H  
HETATM   77  H26 UNL     1       4.894   2.592  -2.509  1.00  0.00           H  
HETATM   78  H27 UNL     1       5.936   1.746  -3.638  1.00  0.00           H  
HETATM   79  H28 UNL     1       5.938  -0.318  -2.443  1.00  0.00           H  
HETATM   80  H29 UNL     1       4.344   0.182  -2.979  1.00  0.00           H  
HETATM   81  H30 UNL     1       4.038  -0.907  -1.070  1.00  0.00           H  
HETATM   82  H31 UNL     1       5.283  -0.202  -0.094  1.00  0.00           H  
HETATM   83  H32 UNL     1       3.164   0.541   0.597  1.00  0.00           H  
HETATM   84  H33 UNL     1       3.902   2.002  -0.063  1.00  0.00           H  
HETATM   85  H34 UNL     1       1.575   1.786  -0.798  1.00  0.00           H  
HETATM   86  H35 UNL     1       2.580   1.486  -2.260  1.00  0.00           H  
HETATM   87  H36 UNL     1      -0.365  -1.970  -1.835  1.00  0.00           H  
HETATM   88  H37 UNL     1       0.533  -2.594  -0.372  1.00  0.00           H  
HETATM   89  H38 UNL     1      -1.822  -2.797   0.016  1.00  0.00           H  
HETATM   90  H39 UNL     1      -0.372  -0.629   1.637  1.00  0.00           H  
HETATM   91  H40 UNL     1      -1.804  -1.627   2.210  1.00  0.00           H  
HETATM   92  H41 UNL     1       0.031  -1.324   5.092  1.00  0.00           H  
HETATM   93  H42 UNL     1      -0.452  -5.055   2.712  1.00  0.00           H  
HETATM   94  H43 UNL     1       1.243  -5.011   2.206  1.00  0.00           H  
HETATM   95  H44 UNL     1       0.372  -6.529   4.721  1.00  0.00           H  
HETATM   96  H45 UNL     1       0.667  -7.291   3.112  1.00  0.00           H  
HETATM   97  H46 UNL     1       2.934  -6.502   3.236  1.00  0.00           H  
HETATM   98  H47 UNL     1       2.569  -5.632   4.675  1.00  0.00           H  
HETATM   99  H48 UNL     1      -4.764   0.522  -0.623  1.00  0.00           H  
HETATM  100  H49 UNL     1      -4.173   0.246  -2.275  1.00  0.00           H  
HETATM  101  H50 UNL     1      -6.272  -1.329  -0.789  1.00  0.00           H  
HETATM  102  H51 UNL     1      -6.517  -0.081  -2.101  1.00  0.00           H  
HETATM  103  H52 UNL     1      -5.038  -2.775  -2.592  1.00  0.00           H  
HETATM  104  H53 UNL     1      -5.398  -1.497  -3.764  1.00  0.00           H  
HETATM  105  H54 UNL     1      -7.710  -2.009  -3.823  1.00  0.00           H  
HETATM  106  H55 UNL     1      -6.783  -3.515  -3.762  1.00  0.00           H  
HETATM  107  H56 UNL     1      -7.893  -2.334  -1.179  1.00  0.00           H  
HETATM  108  H57 UNL     1      -7.116  -3.926  -1.494  1.00  0.00           H  
HETATM  109  H58 UNL     1      -9.344  -4.428  -1.302  1.00  0.00           H  
HETATM  110  H59 UNL     1      -9.023  -4.526  -3.019  1.00  0.00           H  
HETATM  111  H60 UNL     1     -10.664  -2.544  -1.323  1.00  0.00           H  
HETATM  112  H61 UNL     1     -11.261  -3.746  -2.467  1.00  0.00           H  
HETATM  113  H62 UNL     1     -10.283  -2.249  -4.414  1.00  0.00           H  
HETATM  114  H63 UNL     1     -11.731  -1.784  -3.469  1.00  0.00           H  
HETATM  115  H64 UNL     1      -8.940  -0.475  -3.086  1.00  0.00           H  
HETATM  116  H65 UNL     1     -10.349   0.120  -3.961  1.00  0.00           H  
HETATM  117  H66 UNL     1     -11.637   0.159  -1.947  1.00  0.00           H  
HETATM  118  H67 UNL     1     -10.316  -0.587  -0.940  1.00  0.00           H  
HETATM  119  H68 UNL     1     -10.200   2.045  -2.506  1.00  0.00           H  
HETATM  120  H69 UNL     1      -8.814   1.338  -1.591  1.00  0.00           H  
HETATM  121  H70 UNL     1      -9.926   3.097  -0.346  1.00  0.00           H  
HETATM  122  H71 UNL     1     -11.520   2.225  -0.467  1.00  0.00           H  
HETATM  123  H72 UNL     1      -8.971   1.222   0.880  1.00  0.00           H  
HETATM  124  H73 UNL     1     -10.529   0.347   0.883  1.00  0.00           H  
HETATM  125  H74 UNL     1     -10.451   1.532   2.988  1.00  0.00           H  
HETATM  126  H75 UNL     1     -11.700   2.227   1.917  1.00  0.00           H  
HETATM  127  H76 UNL     1     -10.423   4.097   1.307  1.00  0.00           H  
HETATM  128  H77 UNL     1      -8.924   3.528   2.212  1.00  0.00           H  
HETATM  129  H78 UNL     1     -11.719   4.187   3.304  1.00  0.00           H  
HETATM  130  H79 UNL     1     -10.375   3.523   4.294  1.00  0.00           H  
HETATM  131  H80 UNL     1     -10.657   6.234   2.908  1.00  0.00           H  
HETATM  132  H81 UNL     1      -8.990   5.527   3.223  1.00  0.00           H  
HETATM  133  H82 UNL     1     -10.135   5.885   4.610  1.00  0.00           H  
CONECT    1    2   52   53   54
CONECT    2    3   55   56
CONECT    3    4   57   58
CONECT    4    5   59   60
CONECT    5    6   61   62
CONECT    6    7   63   64
CONECT    7    8   65   66
CONECT    8    9   67   68
CONECT    9   10   69   70
CONECT   10   11   71   72
CONECT   11   12   73   74
CONECT   12   13   75   76
CONECT   13   14   77   78
CONECT   14   15   79   80
CONECT   15   16   81   82
CONECT   16   17   83   84
CONECT   17   18   85   86
CONECT   18   19   19   20
CONECT   20   21
CONECT   21   22   87   88
CONECT   22   23   32   89
CONECT   23   24   90   91
CONECT   24   25
CONECT   25   26   26   27   28
CONECT   27   92
CONECT   28   29
CONECT   29   30   93   94
CONECT   30   31   95   96
CONECT   31   97   98
CONECT   32   33
CONECT   33   34   34   35
CONECT   35   36   99  100
CONECT   36   37  101  102
CONECT   37   38  103  104
CONECT   38   39  105  106
CONECT   39   40  107  108
CONECT   40   41  109  110
CONECT   41   42  111  112
CONECT   42   43  113  114
CONECT   43   44  115  116
CONECT   44   45  117  118
CONECT   45   46  119  120
CONECT   46   47  121  122
CONECT   47   48  123  124
CONECT   48   49  125  126
CONECT   49   50  127  128
CONECT   50   51  129  130
CONECT   51  131  132  133
END
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SMILES for HMDB0060501 (Phosphatidylethanolamine)

[H][C@](COC(=O)CCCCCCCCCCCCCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC
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INCHI for HMDB0060501 (Phosphatidylethanolamine)

InChI=1S/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)/t39-/m0/s1
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC41H82NO8P
Average Molecular Weight748.0654
Monoisotopic Molecular Weight747.577805117
IUPAC Name(2-aminoethoxy)[(2S)-2,3-bis(octadecanoyloxy)propoxy]phosphinic acid
Traditional Name2-aminoethoxy((2S)-2,3-bis(octadecanoyloxy)propoxy)phosphinic acid
CAS Registry NumberNot Available
SMILES
CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@](O)(=O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC
InChI Identifier
InChI=1S/C41H82NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(43)47-37-39(38-49-51(45,46)48-36-35-42)50-41(44)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h39H,3-38,42H2,1-2H3,(H,45,46)/t39-/m0/s1
InChI KeyLVNGJLRDBYCPGB-KDXMTYKHSA-N
Chemical Taxonomy
Description 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
  • Phosphoethanolamine
  • Fatty acid ester
  • Dialkyl phosphate
  • Dicarboxylic acid or derivatives
  • Organic phosphoric acid derivative
  • Phosphoric acid ester
  • Alkyl phosphate
  • Fatty acyl
  • Amino acid or derivatives
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organopnictogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Primary aliphatic amine
  • Organic nitrogen compound
  • Primary amine
  • Carbonyl group
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
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 Solubility5.4e-05 g/LALOGPS
logP8.91ALOGPS
logP12.23ChemAxon
logS-7.1ALOGPS
pKa (Strongest Acidic)1.87ChemAxon
pKa (Strongest Basic)10ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area134.38 ŲChemAxon
Rotatable Bond Count43ChemAxon
Refractivity209.41 m³·mol⁻¹ChemAxon
Polarizability94.7 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+284.84331661259
DarkChem[M-H]-270.33631661259
DeepCCS[M+H]+273.05930932474
DeepCCS[M-H]-270.66330932474
DeepCCS[M-2H]-303.54730932474
DeepCCS[M+Na]+278.97130932474
AllCCS[M+H]+290.532859911
AllCCS[M+H-H2O]+290.432859911
AllCCS[M+NH4]+290.532859911
AllCCS[M+Na]+290.532859911
AllCCS[M-H]-277.132859911
AllCCS[M+Na-2H]-281.832859911
AllCCS[M+HCOO]-287.132859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.10.07 minutes32390414
Predicted by Siyang on May 30, 202231.7845 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.08 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid4894.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid401.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid362.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid192.7 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid1001.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid1615.4 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid1334.2 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)490.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid3225.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid1064.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid2779.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid1294.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid701.1 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate611.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA510.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water8.8 seconds40023050

Predicted Kovats Retention Indices

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Phosphatidylethanolamine,1TMS,isomer #1CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@](=O)(OCCN)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC5209.8Semi standard non polar33892256
Phosphatidylethanolamine,1TMS,isomer #1CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@](=O)(OCCN)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC4743.7Standard non polar33892256
Phosphatidylethanolamine,1TMS,isomer #1CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@](=O)(OCCN)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC7265.5Standard polar33892256
Phosphatidylethanolamine,1TMS,isomer #2CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCCN[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC5258.3Semi standard non polar33892256
Phosphatidylethanolamine,1TMS,isomer #2CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCCN[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC4924.1Standard non polar33892256
Phosphatidylethanolamine,1TMS,isomer #2CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCCN[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC7001.3Standard polar33892256
Phosphatidylethanolamine,2TMS,isomer #1CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@](=O)(OCCN[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC5225.6Semi standard non polar33892256
Phosphatidylethanolamine,2TMS,isomer #1CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@](=O)(OCCN[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC4856.7Standard non polar33892256
Phosphatidylethanolamine,2TMS,isomer #1CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@](=O)(OCCN[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC5890.6Standard polar33892256
Phosphatidylethanolamine,2TMS,isomer #2CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC5585.8Semi standard non polar33892256
Phosphatidylethanolamine,2TMS,isomer #2CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC4896.4Standard non polar33892256
Phosphatidylethanolamine,2TMS,isomer #2CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCCN([Si](C)(C)C)[Si](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC6566.7Standard polar33892256
Phosphatidylethanolamine,1TBDMS,isomer #1CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@](=O)(OCCN)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC5559.3Semi standard non polar33892256
Phosphatidylethanolamine,1TBDMS,isomer #1CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@](=O)(OCCN)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC4813.0Standard non polar33892256
Phosphatidylethanolamine,1TBDMS,isomer #1CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@](=O)(OCCN)O[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC7187.9Standard polar33892256
Phosphatidylethanolamine,1TBDMS,isomer #2CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCCN[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC5558.1Semi standard non polar33892256
Phosphatidylethanolamine,1TBDMS,isomer #2CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCCN[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC5009.7Standard non polar33892256
Phosphatidylethanolamine,1TBDMS,isomer #2CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCCN[Si](C)(C)C(C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC6835.4Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phosphatidylethanolamine 10V, Negative-QTOFsplash10-0002-0010000900-60329d5a7c12551bbc422017-10-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phosphatidylethanolamine 20V, Negative-QTOFsplash10-0002-0010000900-60329d5a7c12551bbc422017-10-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phosphatidylethanolamine 40V, Negative-QTOFsplash10-001j-0390300600-067b245407347d1176692017-10-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phosphatidylethanolamine 10V, Positive-QTOFsplash10-0002-0000001900-4a7b6d9013d36f909f902017-10-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phosphatidylethanolamine 20V, Positive-QTOFsplash10-0a4j-0001309700-eeada937f3ad0f7968a82017-10-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phosphatidylethanolamine 40V, Positive-QTOFsplash10-0a4i-0001309300-f72f58cbd9cb16b1f4d22017-10-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phosphatidylethanolamine 10V, Positive-QTOFsplash10-0002-0000001900-bbbbfd5d071fd445575f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phosphatidylethanolamine 20V, Positive-QTOFsplash10-0a4j-0001309700-96819fbf9850a4df1ffe2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phosphatidylethanolamine 40V, Positive-QTOFsplash10-0a4i-0001309300-60566be72def6d31ad0d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phosphatidylethanolamine 10V, Positive-QTOFsplash10-00di-0000001900-50a418c4f44c815f62892021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phosphatidylethanolamine 20V, Positive-QTOFsplash10-00fr-0000001900-34619ad7f9118f8f30382021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phosphatidylethanolamine 40V, Positive-QTOFsplash10-004i-0100101900-6718aff73f7bb076a5582021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phosphatidylethanolamine 10V, Negative-QTOFsplash10-0002-0010000900-6bd6d72f410de62ad7002021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phosphatidylethanolamine 20V, Negative-QTOFsplash10-0002-0010000900-6bd6d72f410de62ad7002021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Phosphatidylethanolamine 40V, Negative-QTOFsplash10-001j-0390300600-96208b51ba43ac55e6842021-10-12Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothSchizophrenia details
Associated Disorders and Diseases
Disease References
Schizophrenia
  1. Kaddurah-Daouk R, McEvoy J, Baillie RA, Lee D, Yao JK, Doraiswamy PM, Krishnan KR: Metabolomic mapping of atypical antipsychotic effects in schizophrenia. Mol Psychiatry. 2007 Oct;12(10):934-45. Epub 2007 Apr 17. [PubMed:17440431 ]
Associated OMIM IDs
DrugBank IDDB01966
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 LinkPhosphatidylethanolamine
METLIN IDNot Available
PubChem Compound17754131
PDB IDNot Available
ChEBI ID47767
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. Magrane M: UniProt Knowledgebase: a hub of integrated protein data. Database (Oxford). 2011 Mar 29;2011:bar009. doi: 10.1093/database/bar009. Print 2011. [PubMed:21447597 ]
  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..

Enzymes

Enzyme Details
1. Phosphatidylethanolamine N-methyltransferase
General function:
Involved in N-methyltransferase activity
Specific function:
Catalyzes three sequential methylation reactions of phosphatidylethanolamine (PE) by AdoMet, thereby producing phosphatidylcholine (PC).
Gene Name:
PEMT
Uniprot ID:
Q9UBM1
Molecular weight:
23697.395
Reactions
S-Adenosylmethionine + Phosphatidylethanolamine → S-Adenosylhomocysteine + phosphatidyl-N-methylethanolaminedetails
Enzyme Details
2. Phosphatidylserine decarboxylase proenzyme
General function:
Involved in phosphatidylserine decarboxylase activity
Specific function:
Not Available
Gene Name:
PISD
Uniprot ID:
Q9UG56
Molecular weight:
43046.33
Reactions
Phosphatidyl-L-serine → Phosphatidylethanolamine + CO(2)details