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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-07-25 00:12:06 UTC

Update Date

2022-03-07 02:51:28 UTC

HMDB ID

HMDB0013038

Secondary Accession Numbers

HMDB13038

Metabolite Identification

Common Name

Prostaglandin E2 ethanolamide

Description

prostaglandin E2 ethanolamide is the major prostanoid product derived from anandamide. Incubation of anandamide with lysates and the intact cell line expressing COX-2 but not that of COX-1 produced prostaglandin E2 ethanolamide. This reaction demonstrates the existence of a COX-2-mediated pathway for anandamide metabolism, and the metabolites formed represent a novel class of prostaglandins. Prostaglandins are eicosanoids. The eicosanoids consist of the prostaglandins (PGs), thromboxanes (TXs), leukotrienes (LTs), and lipoxins (LXs). The PGs and TXs are collectively identified as prostanoids. Prostaglandins were originally shown to be synthesized in the prostate gland, thromboxanes from platelets (thrombocytes), and leukotrienes from leukocytes, hence the derivation of their names. All mammalian cells except erythrocytes synthesize eicosanoids. These molecules are extremely potent, able to cause profound physiological effects at very dilute concentrations. All eicosanoids function locally at the site of synthesis, through receptor-mediated G-protein linked signalling pathways.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv0541 02251208152D          

 28 28  0  0  1  0            999 V2000
   18.1191   -8.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3121   -9.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7601   -8.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9531   -8.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4011   -7.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5941   -8.1334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0421   -7.5203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3391   -8.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5322   -9.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2773   -9.8742    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7622  -10.5416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5872  -10.5416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2773  -11.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4926  -10.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8252  -11.4391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4926  -10.1291    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8252   -9.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9114   -8.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2440   -8.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4903   -8.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8229   -8.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0692   -8.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4017   -8.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4880   -7.2196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6481   -8.3756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5619   -9.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8082   -9.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7219  -10.3522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

HMDB0013038
     RDKit          3D
Prostaglandin E2 ethanolamide
 65 65  0  0  0  0  0  0  0  0999 V2000
   -8.2503    2.1458    1.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2074    0.8771    1.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2069   -0.1183    1.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8019    0.4184    1.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8977   -0.6719    2.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4487   -0.2328    2.2001 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2858    0.8923    3.0074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8731   -0.0251    0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7946   -0.6502    0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1230   -0.5357   -0.8321 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6273    0.4837   -1.7723 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9593    0.4596   -2.0812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0876    1.7734   -1.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3135    1.3781   -0.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2827    2.0933   -1.0119 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2889   -0.0511   -0.5617 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3430   -0.8561   -1.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3671   -2.2747   -0.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4139   -2.8740   -0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631   -2.1663   -0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8409   -2.7513   -0.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1323   -2.0552   -0.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0627   -0.6464   -1.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0534   -0.1845   -1.5851 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1707    0.2034   -0.7840 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1487    1.5992   -1.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4368    2.2622   -0.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6679    2.1969    0.5781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2087    2.0039    2.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2006    2.6755    1.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4385    2.8549    1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9949    1.1437    0.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2126    0.4103    1.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2482   -1.0152    0.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5226   -0.4383    2.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4739    0.5829    0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6886    1.3623    2.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1776   -0.9952    3.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9545   -1.5420    1.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8893   -1.0534    2.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5842    1.7228    2.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3540    0.6527    0.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3095   -1.3535    1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0404   -1.5552   -1.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0881    0.3024   -2.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1538    1.2561   -2.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1361    2.5673   -2.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5512    2.1138   -0.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5299   -0.0638    0.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2896   -0.3494   -1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0649   -0.7154   -2.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4502   -2.8903   -1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3018   -3.9623   -0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395   -1.0944   -0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9122   -2.4893    0.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9297   -3.8180   -0.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5585   -2.7622   -1.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501   -2.5330   -1.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4744   -2.1677    0.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0502   -0.1561   -0.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9416    1.6397   -2.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3314    2.0775   -0.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2854    1.8046   -1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3611    3.3466   -1.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5349    1.7479    0.7635 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
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 16 10  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  1
  7 41  1  0
  8 42  1  0
  9 43  1  0
 10 44  1  6
 11 45  1  6
 12 46  1  0
 13 47  1  0
 13 48  1  0
 16 49  1  1
 17 50  1  0
 17 51  1  0
 18 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 21 56  1  0
 21 57  1  0
 22 58  1  0
 22 59  1  0
 25 60  1  0
 26 61  1  0
 26 62  1  0
 27 63  1  0
 27 64  1  0
 28 65  1  0
M  END


  Mrv0541 02251208152D          

 28 28  0  0  1  0            999 V2000
   18.1191   -8.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3121   -9.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7601   -8.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9531   -8.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4011   -7.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5941   -8.1334    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0421   -7.5203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3391   -8.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5322   -9.0895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2773   -9.8742    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.7622  -10.5416    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.5872  -10.5416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2773  -11.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4926  -10.9541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8252  -11.4391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4926  -10.1291    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8252   -9.6442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9114   -8.8237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2440   -8.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4903   -8.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8229   -8.1894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0692   -8.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4017   -8.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4880   -7.2196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6481   -8.3756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5619   -9.1961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8082   -9.5316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7219  -10.3522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0013038

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC[C@H](O)\C=C\[C@H]1[C@@H](O)CC(=O)[C@@H]1C\C=C/CCCC(=O)NCCO

> <INCHI_IDENTIFIER>
InChI=1S/C22H37NO5/c1-2-3-6-9-17(25)12-13-19-18(20(26)16-21(19)27)10-7-4-5-8-11-22(28)23-14-15-24/h4,7,12-13,17-19,21,24-25,27H,2-3,5-6,8-11,14-16H2,1H3,(H,23,28)/b7-4-,13-12+/t17-,18+,19+,21-/m0/s1

> <INCHI_KEY>
GKKWUSPPIQURFM-XXHBNTRVSA-N

> <FORMULA>
C22H37NO5

> <MOLECULAR_WEIGHT>
395.5329

> <EXACT_MASS>
395.267173299

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
46.17253446506781

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z)-7-[(1R,2R,3S)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]-N-(2-hydroxyethyl)hept-5-enamide

> <ALOGPS_LOGP>
2.62

> <JCHEM_LOGP>
1.9519015769999997

> <ALOGPS_LOGS>
-3.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.332687265531831

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.578904454378403

> <JCHEM_PKA_STRONGEST_BASIC>
-0.31681211326377035

> <JCHEM_POLAR_SURFACE_AREA>
106.86

> <JCHEM_REFRACTIVITY>
112.44629999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5Z)-7-[(1R,2R,3S)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]-N-(2-hydroxyethyl)hept-5-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0013038
     RDKit          3D
Prostaglandin E2 ethanolamide
 65 65  0  0  0  0  0  0  0  0999 V2000
   -8.2503    2.1458    1.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2074    0.8771    1.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2069   -0.1183    1.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8019    0.4184    1.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8977   -0.6719    2.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4487   -0.2328    2.2001 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2858    0.8923    3.0074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8731   -0.0251    0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7946   -0.6502    0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1230   -0.5357   -0.8321 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6273    0.4837   -1.7723 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9593    0.4596   -2.0812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0876    1.7734   -1.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3135    1.3781   -0.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2827    2.0933   -1.0119 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2889   -0.0511   -0.5617 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3430   -0.8561   -1.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3671   -2.2747   -0.9446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4139   -2.8740   -0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631   -2.1663   -0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8409   -2.7513   -0.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1323   -2.0552   -0.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0627   -0.6464   -1.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0534   -0.1845   -1.5851 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1707    0.2034   -0.7840 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1487    1.5992   -1.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4368    2.2622   -0.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6679    2.1969    0.5781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2087    2.0039    2.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2006    2.6755    1.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4385    2.8549    1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9949    1.1437    0.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2126    0.4103    1.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2482   -1.0152    0.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5226   -0.4383    2.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4739    0.5829    0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6886    1.3623    2.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1776   -0.9952    3.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9545   -1.5420    1.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8893   -1.0534    2.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5842    1.7228    2.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3540    0.6527    0.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3095   -1.3535    1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0404   -1.5552   -1.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0881    0.3024   -2.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1538    1.2561   -2.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1361    2.5673   -2.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5512    2.1138   -0.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5299   -0.0638    0.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2896   -0.3494   -1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0649   -0.7154   -2.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4502   -2.8903   -1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3018   -3.9623   -0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395   -1.0944   -0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9122   -2.4893    0.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9297   -3.8180   -0.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5585   -2.7622   -1.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501   -2.5330   -1.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4744   -2.1677    0.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0502   -0.1561   -0.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9416    1.6397   -2.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3314    2.0775   -0.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2854    1.8046   -1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3611    3.3466   -1.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5349    1.7479    0.7635 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
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 16 10  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  0
  5 39  1  0
  6 40  1  1
  7 41  1  0
  8 42  1  0
  9 43  1  0
 10 44  1  6
 11 45  1  6
 12 46  1  0
 13 47  1  0
 13 48  1  0
 16 49  1  1
 17 50  1  0
 17 51  1  0
 18 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 21 56  1  0
 21 57  1  0
 22 58  1  0
 22 59  1  0
 25 60  1  0
 26 61  1  0
 26 62  1  0
 27 63  1  0
 27 64  1  0
 28 65  1  0
M  END

HEADER    PROTEIN                                 25-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-FEB-12         0                                  
HETATM    1  C   UNK     0      33.822 -16.511   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      32.316 -16.831   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      31.286 -15.686   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      29.779 -16.006   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      28.749 -14.862   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      27.242 -15.182   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      26.212 -14.038   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      26.766 -16.647   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      25.260 -16.967   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      24.784 -18.432   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      25.689 -19.678   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      27.229 -19.678   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      24.784 -20.923   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      23.320 -20.448   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      22.074 -21.353   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      23.320 -18.908   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.074 -18.003   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      22.235 -16.471   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      20.989 -15.566   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      19.582 -16.192   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.336 -15.287   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      16.929 -15.913   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      15.683 -15.008   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      15.844 -13.477   0.000  0.00  0.00           O+0
HETATM   25  N   UNK     0      14.276 -15.634   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      14.116 -17.166   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.709 -17.792   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      12.548 -19.324   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   10   14   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   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   56    0
END

COMPND    HMDB0013038
HETATM    1  C1  UNL     1      -8.250   2.146   1.871  1.00  0.00           C  
HETATM    2  C2  UNL     1      -8.207   0.877   1.075  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.207  -0.118   1.606  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.802   0.418   1.604  1.00  0.00           C  
HETATM    5  C5  UNL     1      -4.898  -0.672   2.158  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.449  -0.233   2.200  1.00  0.00           C  
HETATM    7  O1  UNL     1      -3.286   0.892   3.007  1.00  0.00           O  
HETATM    8  C7  UNL     1      -2.873  -0.025   0.857  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.795  -0.650   0.466  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.123  -0.536  -0.832  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.627   0.484  -1.772  1.00  0.00           C  
HETATM   12  O2  UNL     1      -2.959   0.460  -2.081  1.00  0.00           O  
HETATM   13  C11 UNL     1      -1.088   1.773  -1.255  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.314   1.378  -0.951  1.00  0.00           C  
HETATM   15  O3  UNL     1       1.283   2.093  -1.012  1.00  0.00           O  
HETATM   16  C13 UNL     1       0.289  -0.051  -0.562  1.00  0.00           C  
HETATM   17  C14 UNL     1       1.343  -0.856  -1.292  1.00  0.00           C  
HETATM   18  C15 UNL     1       1.367  -2.275  -0.945  1.00  0.00           C  
HETATM   19  C16 UNL     1       2.414  -2.874  -0.414  1.00  0.00           C  
HETATM   20  C17 UNL     1       3.663  -2.166  -0.119  1.00  0.00           C  
HETATM   21  C18 UNL     1       4.841  -2.751  -0.896  1.00  0.00           C  
HETATM   22  C19 UNL     1       6.132  -2.055  -0.627  1.00  0.00           C  
HETATM   23  C20 UNL     1       6.063  -0.646  -1.031  1.00  0.00           C  
HETATM   24  O4  UNL     1       5.053  -0.184  -1.585  1.00  0.00           O  
HETATM   25  N1  UNL     1       7.171   0.203  -0.784  1.00  0.00           N  
HETATM   26  C21 UNL     1       7.149   1.599  -1.164  1.00  0.00           C  
HETATM   27  C22 UNL     1       8.437   2.262  -0.789  1.00  0.00           C  
HETATM   28  O5  UNL     1       8.668   2.197   0.578  1.00  0.00           O  
HETATM   29  H1  UNL     1      -8.209   2.004   2.957  1.00  0.00           H  
HETATM   30  H2  UNL     1      -9.201   2.676   1.647  1.00  0.00           H  
HETATM   31  H3  UNL     1      -7.438   2.855   1.568  1.00  0.00           H  
HETATM   32  H4  UNL     1      -7.995   1.144   0.023  1.00  0.00           H  
HETATM   33  H5  UNL     1      -9.213   0.410   1.093  1.00  0.00           H  
HETATM   34  H6  UNL     1      -7.248  -1.015   0.955  1.00  0.00           H  
HETATM   35  H7  UNL     1      -7.523  -0.438   2.619  1.00  0.00           H  
HETATM   36  H8  UNL     1      -5.474   0.583   0.557  1.00  0.00           H  
HETATM   37  H9  UNL     1      -5.689   1.362   2.134  1.00  0.00           H  
HETATM   38  H10 UNL     1      -5.178  -0.995   3.161  1.00  0.00           H  
HETATM   39  H11 UNL     1      -4.954  -1.542   1.471  1.00  0.00           H  
HETATM   40  H12 UNL     1      -2.889  -1.053   2.692  1.00  0.00           H  
HETATM   41  H13 UNL     1      -3.584   1.723   2.594  1.00  0.00           H  
HETATM   42  H14 UNL     1      -3.354   0.653   0.186  1.00  0.00           H  
HETATM   43  H15 UNL     1      -1.310  -1.353   1.176  1.00  0.00           H  
HETATM   44  H16 UNL     1      -1.040  -1.555  -1.284  1.00  0.00           H  
HETATM   45  H17 UNL     1      -1.088   0.302  -2.751  1.00  0.00           H  
HETATM   46  H18 UNL     1      -3.154   1.256  -2.636  1.00  0.00           H  
HETATM   47  H19 UNL     1      -1.136   2.567  -2.032  1.00  0.00           H  
HETATM   48  H20 UNL     1      -1.551   2.114  -0.306  1.00  0.00           H  
HETATM   49  H21 UNL     1       0.530  -0.064   0.542  1.00  0.00           H  
HETATM   50  H22 UNL     1       2.290  -0.349  -1.195  1.00  0.00           H  
HETATM   51  H23 UNL     1       1.065  -0.715  -2.395  1.00  0.00           H  
HETATM   52  H24 UNL     1       0.450  -2.890  -1.140  1.00  0.00           H  
HETATM   53  H25 UNL     1       2.302  -3.962  -0.196  1.00  0.00           H  
HETATM   54  H26 UNL     1       3.640  -1.094  -0.055  1.00  0.00           H  
HETATM   55  H27 UNL     1       3.912  -2.489   0.963  1.00  0.00           H  
HETATM   56  H28 UNL     1       4.930  -3.818  -0.546  1.00  0.00           H  
HETATM   57  H29 UNL     1       4.558  -2.762  -1.949  1.00  0.00           H  
HETATM   58  H30 UNL     1       6.950  -2.533  -1.237  1.00  0.00           H  
HETATM   59  H31 UNL     1       6.474  -2.168   0.429  1.00  0.00           H  
HETATM   60  H32 UNL     1       8.050  -0.156  -0.313  1.00  0.00           H  
HETATM   61  H33 UNL     1       6.942   1.640  -2.248  1.00  0.00           H  
HETATM   62  H34 UNL     1       6.331   2.077  -0.580  1.00  0.00           H  
HETATM   63  H35 UNL     1       9.285   1.805  -1.346  1.00  0.00           H  
HETATM   64  H36 UNL     1       8.361   3.347  -1.081  1.00  0.00           H  
HETATM   65  H37 UNL     1       9.535   1.748   0.764  1.00  0.00           H  
CONECT    1    2   29   30   31
CONECT    2    3   32   33
CONECT    3    4   34   35
CONECT    4    5   36   37
CONECT    5    6   38   39
CONECT    6    7    8   40
CONECT    7   41
CONECT    8    9    9   42
CONECT    9   10   43
CONECT   10   11   16   44
CONECT   11   12   13   45
CONECT   12   46
CONECT   13   14   47   48
CONECT   14   15   15   16
CONECT   16   17   49
CONECT   17   18   50   51
CONECT   18   19   19   52
CONECT   19   20   53
CONECT   20   21   54   55
CONECT   21   22   56   57
CONECT   22   23   58   59
CONECT   23   24   24   25
CONECT   25   26   60
CONECT   26   27   61   62
CONECT   27   28   63   64
CONECT   28   65
END

HMDB0013038
     RDKit          3D
Prostaglandin E2 ethanolamide
 65 65  0  0  0  0  0  0  0  0999 V2000
   -8.2503    2.1458    1.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2074    0.8771    1.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2069   -0.1183    1.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8019    0.4184    1.6043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8977   -0.6719    2.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4487   -0.2328    2.2001 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2858    0.8923    3.0074 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8731   -0.0251    0.8566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7946   -0.6502    0.4664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1230   -0.5357   -0.8321 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.9593    0.4596   -2.0812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0876    1.7734   -1.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3135    1.3781   -0.9509 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2827    2.0933   -1.0119 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2889   -0.0511   -0.5617 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3430   -0.8561   -1.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4139   -2.8740   -0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6631   -2.1663   -0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8409   -2.7513   -0.8955 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1323   -2.0552   -0.6273 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1487    1.5992   -1.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4368    2.2622   -0.7891 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6679    2.1969    0.5781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2087    2.0039    2.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2006    2.6755    1.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4385    2.8549    1.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9949    1.1437    0.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2126    0.4103    1.0933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2482   -1.0152    0.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5226   -0.4383    2.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4739    0.5829    0.5574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6886    1.3623    2.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1776   -0.9952    3.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9545   -1.5420    1.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8893   -1.0534    2.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5842    1.7228    2.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3540    0.6527    0.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3095   -1.3535    1.1758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0404   -1.5552   -1.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0881    0.3024   -2.7506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1538    1.2561   -2.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1361    2.5673   -2.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5512    2.1138   -0.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5299   -0.0638    0.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2896   -0.3494   -1.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0649   -0.7154   -2.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4502   -2.8903   -1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3018   -3.9623   -0.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6395   -1.0944   -0.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9122   -2.4893    0.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9297   -3.8180   -0.5455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5585   -2.7622   -1.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501   -2.5330   -1.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4744   -2.1677    0.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0502   -0.1561   -0.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9416    1.6397   -2.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3314    2.0775   -0.5800 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2854    1.8046   -1.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3611    3.3466   -1.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5349    1.7479    0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
PGE(2) ethanolamide	MeSH
PGE2 ethanolamide	MeSH
Dinoprostone ethanolamide	MeSH
Prostaglandin e(2) ethanolamide	MeSH
Prostamide e2	MeSH
PGE2Ea	HMDB
(5Z)-7-[(1R,2R,3S)-3-Hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]-N-(2-hydroxyethyl)hept-5-enimidate	Generator
Prostaglandin e2 ethanolamide	MeSH

Chemical Formula

C₂₂H₃₇NO₅

Average Molecular Weight

395.5329

Monoisotopic Molecular Weight

395.267173299

IUPAC Name

(5Z)-7-[(1R,2R,3S)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]-N-(2-hydroxyethyl)hept-5-enamide

Traditional Name

(5Z)-7-[(1R,2R,3S)-3-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]-N-(2-hydroxyethyl)hept-5-enamide

CAS Registry Number

Not Available

SMILES

CCCCC[C@H](O)\C=C\[C@H]1[C@@H](O)CC(=O)[C@@H]1C\C=C/CCCC(=O)NCCO

InChI Identifier

InChI=1S/C22H37NO5/c1-2-3-6-9-17(25)12-13-19-18(20(26)16-21(19)27)10-7-4-5-8-11-22(28)23-14-15-24/h4,7,12-13,17-19,21,24-25,27H,2-3,5-6,8-11,14-16H2,1H3,(H,23,28)/b7-4-,13-12+/t17-,18+,19+,21-/m0/s1

InChI Key

GKKWUSPPIQURFM-XXHBNTRVSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as prostaglandins and related compounds. These are unsaturated carboxylic acids consisting of a 20 carbon skeleton that also contains a five member ring, and are based upon the fatty acid arachidonic acid.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Eicosanoids

Direct Parent

Prostaglandins and related compounds

Alternative Parents

Substituents

Prostaglandin skeleton
N-acylethanolamine
Cyclopentanol
Fatty amide
N-acyl-amine
Cyclic alcohol
Carboxamide group
Ketone
Cyclic ketone
Secondary alcohol
Secondary carboxylic acid amide
Carboxylic acid derivative
Alkanolamine
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Primary alcohol
Carbonyl group
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0013038)
Membrane (HMDB: HMDB0013038)

Biofluid or Excreta

Urine (HMDB: HMDB0013038)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0013038)

Source

Endogenous

Endogenous (HMDB: HMDB0013038)

Animal

Animal (HMDB: HMDB0013038)

Exogenous

Food

Food (HMDB: HMDB0013038)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid peroxidation (HMDB: HMDB0013038)

Cellular process

Cell signaling (HMDB: HMDB0013038)

Biochemical process

Lipid transport (HMDB: HMDB0013038)

Multicellular process

Inflammatory response (HMDB: HMDB0013038)

Biochemical pathway

Lipid metabolism pathway (HMDB: HMDB0013038)

Role

Biological role

Membrane stabilizer (HMDB: HMDB0013038)

Nutrient

Nutrient (HMDB: HMDB0013038)

Modulator

Immunomodulator (HMDB: HMDB0013038)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0013038)

Emulsifier (HMDB: HMDB0013038)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.062 g/L	ALOGPS
logP	2.62	ALOGPS
logP	1.95	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	14.58	ChemAxon
pKa (Strongest Basic)	-0.32	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	106.86 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	112.45 m³·mol⁻¹	ChemAxon
Polarizability	46.17 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	196.357	31661259
DarkChem	[M-H]-	200.853	31661259
DeepCCS	[M+H]+	203.904	30932474
DeepCCS	[M-H]-	201.508	30932474
DeepCCS	[M-2H]-	234.595	30932474
DeepCCS	[M+Na]+	209.815	30932474
AllCCS	[M+H]+	203.1	32859911
AllCCS	[M+H-H2O]+	200.8	32859911
AllCCS	[M+NH4]+	205.2	32859911
AllCCS	[M+Na]+	205.8	32859911
AllCCS	[M-H]-	199.9	32859911
AllCCS	[M+Na-2H]-	201.7	32859911
AllCCS	[M+HCOO]-	203.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Prostaglandin E2 ethanolamide	CCCCC[C@H](O)\C=C\[C@H]1[C@@H](O)CC(=O)[C@@H]1C\C=C/CCCC(=O)NCCO	4255.6	Standard polar	33892256
Prostaglandin E2 ethanolamide	CCCCC[C@H](O)\C=C\[C@H]1[C@@H](O)CC(=O)[C@@H]1C\C=C/CCCC(=O)NCCO	3040.3	Standard non polar	33892256
Prostaglandin E2 ethanolamide	CCCCC[C@H](O)\C=C\[C@H]1[C@@H](O)CC(=O)[C@@H]1C\C=C/CCCC(=O)NCCO	3412.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Prostaglandin E2 ethanolamide,1TMS,isomer #1	CCCCC[C@@H](/C=C/[C@H]1[C@@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)NCCO)O[Si](C)(C)C	3277.0	Semi standard non polar	33892256
Prostaglandin E2 ethanolamide,1TMS,isomer #2	CCCCC[C@H](O)/C=C/[C@H]1[C@@H](O[Si](C)(C)C)CC(=O)[C@@H]1C/C=C\CCCC(=O)NCCO	3180.9	Semi standard non polar	33892256
Prostaglandin E2 ethanolamide,1TMS,isomer #3	CCCCC[C@H](O)/C=C/[C@H]1[C@@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)NCCO[Si](C)(C)C	3244.8	Semi standard non polar	33892256
Prostaglandin E2 ethanolamide,1TMS,isomer #4	CCCCC[C@H](O)/C=C/[C@@H]1C(C/C=C\CCCC(=O)NCCO)=C(O[Si](C)(C)C)C[C@@H]1O	3212.8	Semi standard non polar	33892256
Prostaglandin E2 ethanolamide,1TMS,isomer #5	CCCCC[C@H](O)/C=C/[C@H]1[C@@H](O)C=C(O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)NCCO	3146.4	Semi standard non polar	33892256
Prostaglandin E2 ethanolamide,1TMS,isomer #6	CCCCC[C@H](O)/C=C/[C@H]1[C@@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)N(CCO)[Si](C)(C)C	3205.5	Semi standard non polar	33892256
Prostaglandin E2 ethanolamide,2TMS,isomer #1	CCCCC[C@@H](/C=C/[C@H]1[C@@H](O[Si](C)(C)C)CC(=O)[C@@H]1C/C=C\CCCC(=O)NCCO)O[Si](C)(C)C	3142.7	Semi standard non polar	33892256
Prostaglandin E2 ethanolamide,2TMS,isomer #10	CCCCC[C@H](O)/C=C/[C@@H]1C(C/C=C\CCCC(=O)NCCO[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@@H]1O	3189.5	Semi standard non polar	33892256
Prostaglandin E2 ethanolamide,2TMS,isomer #11	CCCCC[C@H](O)/C=C/[C@H]1[C@@H](O)C=C(O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)NCCO[Si](C)(C)C	3124.0	Semi standard non polar	33892256
Prostaglandin E2 ethanolamide,2TMS,isomer #12	CCCCC[C@H](O)/C=C/[C@H]1[C@@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)N(CCO[Si](C)(C)C)[Si](C)(C)C	3204.6	Semi standard non polar	33892256
Prostaglandin E2 ethanolamide,2TMS,isomer #13	CCCCC[C@H](O)/C=C/[C@@H]1C(C/C=C\CCCC(=O)N(CCO)[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@@H]1O	3162.3	Semi standard non polar	33892256
Prostaglandin E2 ethanolamide,2TMS,isomer #14	CCCCC[C@H](O)/C=C/[C@H]1[C@@H](O)C=C(O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)N(CCO)[Si](C)(C)C	3080.0	Semi standard non polar	33892256
Prostaglandin E2 ethanolamide,2TMS,isomer #2	CCCCC[C@@H](/C=C/[C@H]1[C@@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)NCCO[Si](C)(C)C)O[Si](C)(C)C	3202.6	Semi standard non polar	33892256
Prostaglandin E2 ethanolamide,2TMS,isomer #3	CCCCC[C@@H](/C=C/[C@@H]1C(C/C=C\CCCC(=O)NCCO)=C(O[Si](C)(C)C)C[C@@H]1O)O[Si](C)(C)C	3228.8	Semi standard non polar	33892256
Prostaglandin E2 ethanolamide,2TMS,isomer #4	CCCCC[C@@H](/C=C/[C@H]1[C@@H](O)C=C(O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)NCCO)O[Si](C)(C)C	3133.7	Semi standard non polar	33892256
Prostaglandin E2 ethanolamide,2TMS,isomer #5	CCCCC[C@@H](/C=C/[C@H]1[C@@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)N(CCO)[Si](C)(C)C)O[Si](C)(C)C	3161.3	Semi standard non polar	33892256
Prostaglandin E2 ethanolamide,2TMS,isomer #6	CCCCC[C@H](O)/C=C/[C@H]1[C@@H](O[Si](C)(C)C)CC(=O)[C@@H]1C/C=C\CCCC(=O)NCCO[Si](C)(C)C	3114.6	Semi standard non polar	33892256
Prostaglandin E2 ethanolamide,2TMS,isomer #7	CCCCC[C@H](O)/C=C/[C@@H]1C(C/C=C\CCCC(=O)NCCO)=C(O[Si](C)(C)C)C[C@@H]1O[Si](C)(C)C	3193.7	Semi standard non polar	33892256
Prostaglandin E2 ethanolamide,2TMS,isomer #8	CCCCC[C@H](O)/C=C/[C@H]1[C@@H](O[Si](C)(C)C)C=C(O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)NCCO	3154.7	Semi standard non polar	33892256
Prostaglandin E2 ethanolamide,2TMS,isomer #9	CCCCC[C@H](O)/C=C/[C@H]1[C@@H](O[Si](C)(C)C)CC(=O)[C@@H]1C/C=C\CCCC(=O)N(CCO)[Si](C)(C)C	3098.7	Semi standard non polar	33892256
Prostaglandin E2 ethanolamide,3TMS,isomer #1	CCCCC[C@@H](/C=C/[C@H]1[C@@H](O[Si](C)(C)C)CC(=O)[C@@H]1C/C=C\CCCC(=O)NCCO[Si](C)(C)C)O[Si](C)(C)C	3094.4	Semi standard non polar	33892256
Prostaglandin E2 ethanolamide,3TMS,isomer #10	CCCCC[C@H](O)/C=C/[C@@H]1C(C/C=C\CCCC(=O)NCCO[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@@H]1O[Si](C)(C)C	3143.3	Semi standard non polar	33892256
Prostaglandin E2 ethanolamide,3TMS,isomer #11	CCCCC[C@H](O)/C=C/[C@H]1[C@@H](O[Si](C)(C)C)C=C(O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)NCCO[Si](C)(C)C	3112.3	Semi standard non polar	33892256
Prostaglandin E2 ethanolamide,3TMS,isomer #12	CCCCC[C@H](O)/C=C/[C@H]1[C@@H](O[Si](C)(C)C)CC(=O)[C@@H]1C/C=C\CCCC(=O)N(CCO[Si](C)(C)C)[Si](C)(C)C	3103.6	Semi standard non polar	33892256
Prostaglandin E2 ethanolamide,3TMS,isomer #13	CCCCC[C@H](O)/C=C/[C@@H]1C(C/C=C\CCCC(=O)N(CCO)[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@@H]1O[Si](C)(C)C	3115.6	Semi standard non polar	33892256
Prostaglandin E2 ethanolamide,3TMS,isomer #14	CCCCC[C@H](O)/C=C/[C@H]1[C@@H](O[Si](C)(C)C)C=C(O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)N(CCO)[Si](C)(C)C	3077.9	Semi standard non polar	33892256
Prostaglandin E2 ethanolamide,3TMS,isomer #15	CCCCC[C@H](O)/C=C/[C@@H]1C(C/C=C\CCCC(=O)N(CCO[Si](C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@@H]1O	3167.9	Semi standard non polar	33892256
Prostaglandin E2 ethanolamide,3TMS,isomer #16	CCCCC[C@H](O)/C=C/[C@H]1[C@@H](O)C=C(O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)N(CCO[Si](C)(C)C)[Si](C)(C)C	3106.8	Semi standard non polar	33892256
Prostaglandin E2 ethanolamide,3TMS,isomer #2	CCCCC[C@@H](/C=C/[C@@H]1C(C/C=C\CCCC(=O)NCCO)=C(O[Si](C)(C)C)C[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	3161.8	Semi standard non polar	33892256
Prostaglandin E2 ethanolamide,3TMS,isomer #3	CCCCC[C@@H](/C=C/[C@H]1[C@@H](O[Si](C)(C)C)C=C(O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)NCCO)O[Si](C)(C)C	3134.0	Semi standard non polar	33892256
Prostaglandin E2 ethanolamide,3TMS,isomer #4	CCCCC[C@@H](/C=C/[C@H]1[C@@H](O[Si](C)(C)C)CC(=O)[C@@H]1C/C=C\CCCC(=O)N(CCO)[Si](C)(C)C)O[Si](C)(C)C	3059.5	Semi standard non polar	33892256
Prostaglandin E2 ethanolamide,3TMS,isomer #5	CCCCC[C@@H](/C=C/[C@@H]1C(C/C=C\CCCC(=O)NCCO[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@@H]1O)O[Si](C)(C)C	3175.8	Semi standard non polar	33892256
Prostaglandin E2 ethanolamide,3TMS,isomer #6	CCCCC[C@@H](/C=C/[C@H]1[C@@H](O)C=C(O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)NCCO[Si](C)(C)C)O[Si](C)(C)C	3109.2	Semi standard non polar	33892256
Prostaglandin E2 ethanolamide,3TMS,isomer #7	CCCCC[C@@H](/C=C/[C@H]1[C@@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)N(CCO[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3161.1	Semi standard non polar	33892256
Prostaglandin E2 ethanolamide,3TMS,isomer #8	CCCCC[C@@H](/C=C/[C@@H]1C(C/C=C\CCCC(=O)N(CCO)[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@@H]1O)O[Si](C)(C)C	3139.4	Semi standard non polar	33892256
Prostaglandin E2 ethanolamide,3TMS,isomer #9	CCCCC[C@@H](/C=C/[C@H]1[C@@H](O)C=C(O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)N(CCO)[Si](C)(C)C)O[Si](C)(C)C	3077.2	Semi standard non polar	33892256
Prostaglandin E2 ethanolamide,4TMS,isomer #1	CCCCC[C@@H](/C=C/[C@@H]1C(C/C=C\CCCC(=O)NCCO[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	3160.5	Semi standard non polar	33892256
Prostaglandin E2 ethanolamide,4TMS,isomer #1	CCCCC[C@@H](/C=C/[C@@H]1C(C/C=C\CCCC(=O)NCCO[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	3191.8	Standard non polar	33892256
Prostaglandin E2 ethanolamide,4TMS,isomer #1	CCCCC[C@@H](/C=C/[C@@H]1C(C/C=C\CCCC(=O)NCCO[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	3377.9	Standard polar	33892256
Prostaglandin E2 ethanolamide,4TMS,isomer #2	CCCCC[C@@H](/C=C/[C@H]1[C@@H](O[Si](C)(C)C)C=C(O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)NCCO[Si](C)(C)C)O[Si](C)(C)C	3130.3	Semi standard non polar	33892256
Prostaglandin E2 ethanolamide,4TMS,isomer #2	CCCCC[C@@H](/C=C/[C@H]1[C@@H](O[Si](C)(C)C)C=C(O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)NCCO[Si](C)(C)C)O[Si](C)(C)C	2991.9	Standard non polar	33892256
Prostaglandin E2 ethanolamide,4TMS,isomer #2	CCCCC[C@@H](/C=C/[C@H]1[C@@H](O[Si](C)(C)C)C=C(O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)NCCO[Si](C)(C)C)O[Si](C)(C)C	3446.9	Standard polar	33892256
Prostaglandin E2 ethanolamide,4TMS,isomer #3	CCCCC[C@@H](/C=C/[C@H]1[C@@H](O[Si](C)(C)C)CC(=O)[C@@H]1C/C=C\CCCC(=O)N(CCO[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3096.7	Semi standard non polar	33892256
Prostaglandin E2 ethanolamide,4TMS,isomer #3	CCCCC[C@@H](/C=C/[C@H]1[C@@H](O[Si](C)(C)C)CC(=O)[C@@H]1C/C=C\CCCC(=O)N(CCO[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3136.3	Standard non polar	33892256
Prostaglandin E2 ethanolamide,4TMS,isomer #3	CCCCC[C@@H](/C=C/[C@H]1[C@@H](O[Si](C)(C)C)CC(=O)[C@@H]1C/C=C\CCCC(=O)N(CCO[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3289.1	Standard polar	33892256
Prostaglandin E2 ethanolamide,4TMS,isomer #4	CCCCC[C@@H](/C=C/[C@@H]1C(C/C=C\CCCC(=O)N(CCO)[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	3105.4	Semi standard non polar	33892256
Prostaglandin E2 ethanolamide,4TMS,isomer #4	CCCCC[C@@H](/C=C/[C@@H]1C(C/C=C\CCCC(=O)N(CCO)[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	3209.5	Standard non polar	33892256
Prostaglandin E2 ethanolamide,4TMS,isomer #4	CCCCC[C@@H](/C=C/[C@@H]1C(C/C=C\CCCC(=O)N(CCO)[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	3515.2	Standard polar	33892256
Prostaglandin E2 ethanolamide,4TMS,isomer #5	CCCCC[C@@H](/C=C/[C@H]1[C@@H](O[Si](C)(C)C)C=C(O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)N(CCO)[Si](C)(C)C)O[Si](C)(C)C	3088.7	Semi standard non polar	33892256
Prostaglandin E2 ethanolamide,4TMS,isomer #5	CCCCC[C@@H](/C=C/[C@H]1[C@@H](O[Si](C)(C)C)C=C(O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)N(CCO)[Si](C)(C)C)O[Si](C)(C)C	3042.5	Standard non polar	33892256
Prostaglandin E2 ethanolamide,4TMS,isomer #5	CCCCC[C@@H](/C=C/[C@H]1[C@@H](O[Si](C)(C)C)C=C(O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)N(CCO)[Si](C)(C)C)O[Si](C)(C)C	3571.1	Standard polar	33892256
Prostaglandin E2 ethanolamide,4TMS,isomer #6	CCCCC[C@@H](/C=C/[C@@H]1C(C/C=C\CCCC(=O)N(CCO[Si](C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@@H]1O)O[Si](C)(C)C	3146.6	Semi standard non polar	33892256
Prostaglandin E2 ethanolamide,4TMS,isomer #6	CCCCC[C@@H](/C=C/[C@@H]1C(C/C=C\CCCC(=O)N(CCO[Si](C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@@H]1O)O[Si](C)(C)C	3243.5	Standard non polar	33892256
Prostaglandin E2 ethanolamide,4TMS,isomer #6	CCCCC[C@@H](/C=C/[C@@H]1C(C/C=C\CCCC(=O)N(CCO[Si](C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@@H]1O)O[Si](C)(C)C	3662.8	Standard polar	33892256
Prostaglandin E2 ethanolamide,4TMS,isomer #7	CCCCC[C@@H](/C=C/[C@H]1[C@@H](O)C=C(O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)N(CCO[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3109.7	Semi standard non polar	33892256
Prostaglandin E2 ethanolamide,4TMS,isomer #7	CCCCC[C@@H](/C=C/[C@H]1[C@@H](O)C=C(O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)N(CCO[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3098.8	Standard non polar	33892256
Prostaglandin E2 ethanolamide,4TMS,isomer #7	CCCCC[C@@H](/C=C/[C@H]1[C@@H](O)C=C(O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)N(CCO[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3766.3	Standard polar	33892256
Prostaglandin E2 ethanolamide,4TMS,isomer #8	CCCCC[C@H](O)/C=C/[C@@H]1C(C/C=C\CCCC(=O)N(CCO[Si](C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@@H]1O[Si](C)(C)C	3121.0	Semi standard non polar	33892256
Prostaglandin E2 ethanolamide,4TMS,isomer #8	CCCCC[C@H](O)/C=C/[C@@H]1C(C/C=C\CCCC(=O)N(CCO[Si](C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@@H]1O[Si](C)(C)C	3237.4	Standard non polar	33892256
Prostaglandin E2 ethanolamide,4TMS,isomer #8	CCCCC[C@H](O)/C=C/[C@@H]1C(C/C=C\CCCC(=O)N(CCO[Si](C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@@H]1O[Si](C)(C)C	3694.2	Standard polar	33892256
Prostaglandin E2 ethanolamide,4TMS,isomer #9	CCCCC[C@H](O)/C=C/[C@H]1[C@@H](O[Si](C)(C)C)C=C(O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)N(CCO[Si](C)(C)C)[Si](C)(C)C	3102.7	Semi standard non polar	33892256
Prostaglandin E2 ethanolamide,4TMS,isomer #9	CCCCC[C@H](O)/C=C/[C@H]1[C@@H](O[Si](C)(C)C)C=C(O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)N(CCO[Si](C)(C)C)[Si](C)(C)C	3076.6	Standard non polar	33892256
Prostaglandin E2 ethanolamide,4TMS,isomer #9	CCCCC[C@H](O)/C=C/[C@H]1[C@@H](O[Si](C)(C)C)C=C(O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)N(CCO[Si](C)(C)C)[Si](C)(C)C	3725.0	Standard polar	33892256
Prostaglandin E2 ethanolamide,5TMS,isomer #1	CCCCC[C@@H](/C=C/[C@@H]1C(C/C=C\CCCC(=O)N(CCO[Si](C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	3140.7	Semi standard non polar	33892256
Prostaglandin E2 ethanolamide,5TMS,isomer #1	CCCCC[C@@H](/C=C/[C@@H]1C(C/C=C\CCCC(=O)N(CCO[Si](C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	3227.2	Standard non polar	33892256
Prostaglandin E2 ethanolamide,5TMS,isomer #1	CCCCC[C@@H](/C=C/[C@@H]1C(C/C=C\CCCC(=O)N(CCO[Si](C)(C)C)[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@@H]1O[Si](C)(C)C)O[Si](C)(C)C	3255.3	Standard polar	33892256
Prostaglandin E2 ethanolamide,5TMS,isomer #2	CCCCC[C@@H](/C=C/[C@H]1[C@@H](O[Si](C)(C)C)C=C(O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)N(CCO[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3136.8	Semi standard non polar	33892256
Prostaglandin E2 ethanolamide,5TMS,isomer #2	CCCCC[C@@H](/C=C/[C@H]1[C@@H](O[Si](C)(C)C)C=C(O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)N(CCO[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3019.4	Standard non polar	33892256
Prostaglandin E2 ethanolamide,5TMS,isomer #2	CCCCC[C@@H](/C=C/[C@H]1[C@@H](O[Si](C)(C)C)C=C(O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)N(CCO[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3320.8	Standard polar	33892256
Prostaglandin E2 ethanolamide,1TBDMS,isomer #1	CCCCC[C@@H](/C=C/[C@H]1[C@@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)NCCO)O[Si](C)(C)C(C)(C)C	3498.5	Semi standard non polar	33892256
Prostaglandin E2 ethanolamide,1TBDMS,isomer #2	CCCCC[C@H](O)/C=C/[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@@H]1C/C=C\CCCC(=O)NCCO	3373.4	Semi standard non polar	33892256
Prostaglandin E2 ethanolamide,1TBDMS,isomer #3	CCCCC[C@H](O)/C=C/[C@H]1[C@@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)NCCO[Si](C)(C)C(C)(C)C	3475.3	Semi standard non polar	33892256
Prostaglandin E2 ethanolamide,1TBDMS,isomer #4	CCCCC[C@H](O)/C=C/[C@@H]1C(C/C=C\CCCC(=O)NCCO)=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1O	3457.8	Semi standard non polar	33892256
Prostaglandin E2 ethanolamide,1TBDMS,isomer #5	CCCCC[C@H](O)/C=C/[C@H]1[C@@H](O)C=C(O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)NCCO	3364.4	Semi standard non polar	33892256
Prostaglandin E2 ethanolamide,1TBDMS,isomer #6	CCCCC[C@H](O)/C=C/[C@H]1[C@@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)N(CCO)[Si](C)(C)C(C)(C)C	3447.4	Semi standard non polar	33892256
Prostaglandin E2 ethanolamide,2TBDMS,isomer #1	CCCCC[C@@H](/C=C/[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@@H]1C/C=C\CCCC(=O)NCCO)O[Si](C)(C)C(C)(C)C	3585.7	Semi standard non polar	33892256
Prostaglandin E2 ethanolamide,2TBDMS,isomer #10	CCCCC[C@H](O)/C=C/[C@@H]1C(C/C=C\CCCC(=O)NCCO[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1O	3647.8	Semi standard non polar	33892256
Prostaglandin E2 ethanolamide,2TBDMS,isomer #11	CCCCC[C@H](O)/C=C/[C@H]1[C@@H](O)C=C(O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)NCCO[Si](C)(C)C(C)(C)C	3574.6	Semi standard non polar	33892256
Prostaglandin E2 ethanolamide,2TBDMS,isomer #12	CCCCC[C@H](O)/C=C/[C@H]1[C@@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)N(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3706.8	Semi standard non polar	33892256
Prostaglandin E2 ethanolamide,2TBDMS,isomer #13	CCCCC[C@H](O)/C=C/[C@@H]1C(C/C=C\CCCC(=O)N(CCO)[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1O	3654.6	Semi standard non polar	33892256
Prostaglandin E2 ethanolamide,2TBDMS,isomer #14	CCCCC[C@H](O)/C=C/[C@H]1[C@@H](O)C=C(O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)N(CCO)[Si](C)(C)C(C)(C)C	3571.0	Semi standard non polar	33892256
Prostaglandin E2 ethanolamide,2TBDMS,isomer #2	CCCCC[C@@H](/C=C/[C@H]1[C@@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)NCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3685.9	Semi standard non polar	33892256
Prostaglandin E2 ethanolamide,2TBDMS,isomer #3	CCCCC[C@@H](/C=C/[C@@H]1C(C/C=C\CCCC(=O)NCCO)=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1O)O[Si](C)(C)C(C)(C)C	3671.2	Semi standard non polar	33892256
Prostaglandin E2 ethanolamide,2TBDMS,isomer #4	CCCCC[C@@H](/C=C/[C@H]1[C@@H](O)C=C(O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)NCCO)O[Si](C)(C)C(C)(C)C	3591.6	Semi standard non polar	33892256
Prostaglandin E2 ethanolamide,2TBDMS,isomer #5	CCCCC[C@@H](/C=C/[C@H]1[C@@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)N(CCO)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3690.2	Semi standard non polar	33892256
Prostaglandin E2 ethanolamide,2TBDMS,isomer #6	CCCCC[C@H](O)/C=C/[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@@H]1C/C=C\CCCC(=O)NCCO[Si](C)(C)C(C)(C)C	3568.0	Semi standard non polar	33892256
Prostaglandin E2 ethanolamide,2TBDMS,isomer #7	CCCCC[C@H](O)/C=C/[C@@H]1C(C/C=C\CCCC(=O)NCCO)=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C	3610.1	Semi standard non polar	33892256
Prostaglandin E2 ethanolamide,2TBDMS,isomer #8	CCCCC[C@H](O)/C=C/[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)NCCO	3595.8	Semi standard non polar	33892256
Prostaglandin E2 ethanolamide,2TBDMS,isomer #9	CCCCC[C@H](O)/C=C/[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@@H]1C/C=C\CCCC(=O)N(CCO)[Si](C)(C)C(C)(C)C	3573.7	Semi standard non polar	33892256
Prostaglandin E2 ethanolamide,3TBDMS,isomer #1	CCCCC[C@@H](/C=C/[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@@H]1C/C=C\CCCC(=O)NCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3756.0	Semi standard non polar	33892256
Prostaglandin E2 ethanolamide,3TBDMS,isomer #10	CCCCC[C@H](O)/C=C/[C@@H]1C(C/C=C\CCCC(=O)NCCO[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C	3790.5	Semi standard non polar	33892256
Prostaglandin E2 ethanolamide,3TBDMS,isomer #11	CCCCC[C@H](O)/C=C/[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)NCCO[Si](C)(C)C(C)(C)C	3786.9	Semi standard non polar	33892256
Prostaglandin E2 ethanolamide,3TBDMS,isomer #12	CCCCC[C@H](O)/C=C/[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@@H]1C/C=C\CCCC(=O)N(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3813.8	Semi standard non polar	33892256
Prostaglandin E2 ethanolamide,3TBDMS,isomer #13	CCCCC[C@H](O)/C=C/[C@@H]1C(C/C=C\CCCC(=O)N(CCO)[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C	3807.3	Semi standard non polar	33892256
Prostaglandin E2 ethanolamide,3TBDMS,isomer #14	CCCCC[C@H](O)/C=C/[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)N(CCO)[Si](C)(C)C(C)(C)C	3795.4	Semi standard non polar	33892256
Prostaglandin E2 ethanolamide,3TBDMS,isomer #15	CCCCC[C@H](O)/C=C/[C@@H]1C(C/C=C\CCCC(=O)N(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1O	3889.3	Semi standard non polar	33892256
Prostaglandin E2 ethanolamide,3TBDMS,isomer #16	CCCCC[C@H](O)/C=C/[C@H]1[C@@H](O)C=C(O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)N(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3813.0	Semi standard non polar	33892256
Prostaglandin E2 ethanolamide,3TBDMS,isomer #2	CCCCC[C@@H](/C=C/[C@@H]1C(C/C=C\CCCC(=O)NCCO)=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3804.5	Semi standard non polar	33892256
Prostaglandin E2 ethanolamide,3TBDMS,isomer #3	CCCCC[C@@H](/C=C/[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)NCCO)O[Si](C)(C)C(C)(C)C	3799.6	Semi standard non polar	33892256
Prostaglandin E2 ethanolamide,3TBDMS,isomer #4	CCCCC[C@@H](/C=C/[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@@H]1C/C=C\CCCC(=O)N(CCO)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3798.9	Semi standard non polar	33892256
Prostaglandin E2 ethanolamide,3TBDMS,isomer #5	CCCCC[C@@H](/C=C/[C@@H]1C(C/C=C\CCCC(=O)NCCO[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1O)O[Si](C)(C)C(C)(C)C	3856.8	Semi standard non polar	33892256
Prostaglandin E2 ethanolamide,3TBDMS,isomer #6	CCCCC[C@@H](/C=C/[C@H]1[C@@H](O)C=C(O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)NCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3780.4	Semi standard non polar	33892256
Prostaglandin E2 ethanolamide,3TBDMS,isomer #7	CCCCC[C@@H](/C=C/[C@H]1[C@@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)N(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3959.4	Semi standard non polar	33892256
Prostaglandin E2 ethanolamide,3TBDMS,isomer #8	CCCCC[C@@H](/C=C/[C@@H]1C(C/C=C\CCCC(=O)N(CCO)[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1O)O[Si](C)(C)C(C)(C)C	3892.4	Semi standard non polar	33892256
Prostaglandin E2 ethanolamide,3TBDMS,isomer #9	CCCCC[C@@H](/C=C/[C@H]1[C@@H](O)C=C(O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)N(CCO)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3824.5	Semi standard non polar	33892256
Prostaglandin E2 ethanolamide,4TBDMS,isomer #1	CCCCC[C@@H](/C=C/[C@@H]1C(C/C=C\CCCC(=O)NCCO[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3959.6	Semi standard non polar	33892256
Prostaglandin E2 ethanolamide,4TBDMS,isomer #1	CCCCC[C@@H](/C=C/[C@@H]1C(C/C=C\CCCC(=O)NCCO[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3801.5	Standard non polar	33892256
Prostaglandin E2 ethanolamide,4TBDMS,isomer #1	CCCCC[C@@H](/C=C/[C@@H]1C(C/C=C\CCCC(=O)NCCO[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3578.4	Standard polar	33892256
Prostaglandin E2 ethanolamide,4TBDMS,isomer #2	CCCCC[C@@H](/C=C/[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)NCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3942.5	Semi standard non polar	33892256
Prostaglandin E2 ethanolamide,4TBDMS,isomer #2	CCCCC[C@@H](/C=C/[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)NCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3498.2	Standard non polar	33892256
Prostaglandin E2 ethanolamide,4TBDMS,isomer #2	CCCCC[C@@H](/C=C/[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)NCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3612.8	Standard polar	33892256
Prostaglandin E2 ethanolamide,4TBDMS,isomer #3	CCCCC[C@@H](/C=C/[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@@H]1C/C=C\CCCC(=O)N(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4055.6	Semi standard non polar	33892256
Prostaglandin E2 ethanolamide,4TBDMS,isomer #3	CCCCC[C@@H](/C=C/[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@@H]1C/C=C\CCCC(=O)N(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3792.9	Standard non polar	33892256
Prostaglandin E2 ethanolamide,4TBDMS,isomer #3	CCCCC[C@@H](/C=C/[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)[C@@H]1C/C=C\CCCC(=O)N(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3523.2	Standard polar	33892256
Prostaglandin E2 ethanolamide,4TBDMS,isomer #4	CCCCC[C@@H](/C=C/[C@@H]1C(C/C=C\CCCC(=O)N(CCO)[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4018.4	Semi standard non polar	33892256
Prostaglandin E2 ethanolamide,4TBDMS,isomer #4	CCCCC[C@@H](/C=C/[C@@H]1C(C/C=C\CCCC(=O)N(CCO)[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3837.5	Standard non polar	33892256
Prostaglandin E2 ethanolamide,4TBDMS,isomer #4	CCCCC[C@@H](/C=C/[C@@H]1C(C/C=C\CCCC(=O)N(CCO)[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3684.2	Standard polar	33892256
Prostaglandin E2 ethanolamide,4TBDMS,isomer #5	CCCCC[C@@H](/C=C/[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)N(CCO)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4009.3	Semi standard non polar	33892256
Prostaglandin E2 ethanolamide,4TBDMS,isomer #5	CCCCC[C@@H](/C=C/[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)N(CCO)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3546.2	Standard non polar	33892256
Prostaglandin E2 ethanolamide,4TBDMS,isomer #5	CCCCC[C@@H](/C=C/[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)N(CCO)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3715.7	Standard polar	33892256
Prostaglandin E2 ethanolamide,4TBDMS,isomer #6	CCCCC[C@@H](/C=C/[C@@H]1C(C/C=C\CCCC(=O)N(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1O)O[Si](C)(C)C(C)(C)C	4113.7	Semi standard non polar	33892256
Prostaglandin E2 ethanolamide,4TBDMS,isomer #6	CCCCC[C@@H](/C=C/[C@@H]1C(C/C=C\CCCC(=O)N(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1O)O[Si](C)(C)C(C)(C)C	3876.0	Standard non polar	33892256
Prostaglandin E2 ethanolamide,4TBDMS,isomer #6	CCCCC[C@@H](/C=C/[C@@H]1C(C/C=C\CCCC(=O)N(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1O)O[Si](C)(C)C(C)(C)C	3796.9	Standard polar	33892256
Prostaglandin E2 ethanolamide,4TBDMS,isomer #7	CCCCC[C@@H](/C=C/[C@H]1[C@@H](O)C=C(O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)N(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4046.6	Semi standard non polar	33892256
Prostaglandin E2 ethanolamide,4TBDMS,isomer #7	CCCCC[C@@H](/C=C/[C@H]1[C@@H](O)C=C(O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)N(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3604.4	Standard non polar	33892256
Prostaglandin E2 ethanolamide,4TBDMS,isomer #7	CCCCC[C@@H](/C=C/[C@H]1[C@@H](O)C=C(O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)N(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3866.3	Standard polar	33892256
Prostaglandin E2 ethanolamide,4TBDMS,isomer #8	CCCCC[C@H](O)/C=C/[C@@H]1C(C/C=C\CCCC(=O)N(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C	4025.3	Semi standard non polar	33892256
Prostaglandin E2 ethanolamide,4TBDMS,isomer #8	CCCCC[C@H](O)/C=C/[C@@H]1C(C/C=C\CCCC(=O)N(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C	3856.8	Standard non polar	33892256
Prostaglandin E2 ethanolamide,4TBDMS,isomer #8	CCCCC[C@H](O)/C=C/[C@@H]1C(C/C=C\CCCC(=O)N(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C[C@@H]1O[Si](C)(C)C(C)(C)C	3823.2	Standard polar	33892256
Prostaglandin E2 ethanolamide,4TBDMS,isomer #9	CCCCC[C@H](O)/C=C/[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)N(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	4011.7	Semi standard non polar	33892256
Prostaglandin E2 ethanolamide,4TBDMS,isomer #9	CCCCC[C@H](O)/C=C/[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)N(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3571.1	Standard non polar	33892256
Prostaglandin E2 ethanolamide,4TBDMS,isomer #9	CCCCC[C@H](O)/C=C/[C@H]1[C@@H](O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)N(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3849.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Prostaglandin E2 ethanolamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ufr-3279000000-1e421907d0a8a0a457bf	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prostaglandin E2 ethanolamide GC-MS (3 TMS) - 70eV, Positive	splash10-0007-3202090000-3dbabdf64ef613b6f149	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Prostaglandin E2 ethanolamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prostaglandin E2 ethanolamide 10V, Positive-QTOF	splash10-03fr-2019000000-a0a6678aea307741949f	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prostaglandin E2 ethanolamide 20V, Positive-QTOF	splash10-03di-9025000000-8e9956ce9e18edbeaced	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prostaglandin E2 ethanolamide 40V, Positive-QTOF	splash10-03di-9200000000-f312015eab3ab195ad9e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prostaglandin E2 ethanolamide 10V, Negative-QTOF	splash10-002f-0009000000-ce9372e26368255c08b9	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prostaglandin E2 ethanolamide 20V, Negative-QTOF	splash10-01tc-3019000000-91e25960246ccf070f49	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prostaglandin E2 ethanolamide 40V, Negative-QTOF	splash10-03dl-9111000000-2ebffbc24bb13dec980a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prostaglandin E2 ethanolamide 10V, Negative-QTOF	splash10-004i-0059000000-a853622a910f340a3e1f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prostaglandin E2 ethanolamide 20V, Negative-QTOF	splash10-004i-1089000000-ef9b3695ff6120ef81a1	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prostaglandin E2 ethanolamide 40V, Negative-QTOF	splash10-004i-4391000000-9ae041ac303a4b10e94e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prostaglandin E2 ethanolamide 10V, Positive-QTOF	splash10-03fr-1009000000-f820d34241fdfd76eeb4	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prostaglandin E2 ethanolamide 20V, Positive-QTOF	splash10-03di-9138000000-d5125307af6379e75265	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Prostaglandin E2 ethanolamide 40V, Positive-QTOF	splash10-00l6-9600000000-809d6df953b6cf27a97b	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB029263

KNApSAcK ID

Not Available

Chemspider ID

30776684

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

35021785

PDB ID

Not Available

ChEBI ID

165333

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for Prostaglandin E2 ethanolamide (HMDB0013038)

MOL for HMDB0013038 (Prostaglandin E2 ethanolamide)

3D MOL for HMDB0013038 (Prostaglandin E2 ethanolamide)

3D SDF for HMDB0013038 (Prostaglandin E2 ethanolamide)

3D-SDF for HMDB0013038 (Prostaglandin E2 ethanolamide)

PDB for HMDB0013038 (Prostaglandin E2 ethanolamide)

3D PDB for HMDB0013038 (Prostaglandin E2 ethanolamide)

SMILES for HMDB0013038 (Prostaglandin E2 ethanolamide)

INCHI for HMDB0013038 (Prostaglandin E2 ethanolamide)

Structure for HMDB0013038 (Prostaglandin E2 ethanolamide)

3D Structure for HMDB0013038 (Prostaglandin E2 ethanolamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra