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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2010-05-20 13:12:34 UTC

Update Date

2022-03-07 02:51:34 UTC

HMDB ID

HMDB0013629

Secondary Accession Numbers

HMDB13629

Metabolite Identification

Common Name

PGD2 ethanolamide

Description

PGD2 ethanolamide is a N-acylethanolamine. N-acylethanolamines (NAEs) constitute a class of lipid compounds naturally present in both animal and plant membranes as constituents of the membrane-bound phospholipid, N-acylphosphatidylethanolamine (NAPE). NAPE is composed of a third fatty acid moiety linked to the amino head group of the commonly occurring membrane phospholipid, phosphatidylethanolamine. NAEs are released from NAPE by phospholipase D-type hydrolases in response to a variety of stimuli. Transient NAE release and accumulation has been attributed a variety of biological activities, including neurotransmission, membrane protection, and immunomodulation in animals. N-oleoylethanolamine is an inhibitor of the sphingolipid signaling pathway, via specific ceramidase inhibition (ceramidase converts ceramide to sphingosine). N-oleoylethanolamine blocks the effects of TNF- and arachidonic acid on intracellular Ca concentration. (PMID: 12692337 , 12056855 , 12560208 , 11997249 )

Structure

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

      
  Mrv1652309131700242D          

 28 28  0  0  0  0            999 V2000
   -2.9241    0.3669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5915   -0.1180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3366   -0.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5116   -0.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3760    0.1368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0266   -1.5700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9241    1.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2096    1.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3846    1.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6701    1.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0443    1.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7587    1.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4732    1.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4732    2.4293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1877    1.1919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9021    1.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6166    1.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3311    1.6044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2567   -0.1180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5422    0.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8276   -0.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1131    0.2944    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1131    1.1194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6011   -0.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3156    0.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0301   -0.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7445    0.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4590   -0.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  6  0  0  0
  4  6  2  0  0  0  0
  1  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  2  0  0  0  0
  1 19  1  0  0  0  0
  4 19  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 24 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
 22 23  1  1  0  0  0
M  END

HMDB0013629
     RDKit          3D
PGD2 ethanolamide
 65 65  0  0  0  0  0  0  0  0999 V2000
   -7.4870    2.4439    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9804    1.0875    0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8394    0.3903    1.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6515    0.2132    0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9721   -0.6281   -0.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7742   -0.7944   -1.8186 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1360   -1.5854   -2.9205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6817   -1.4841   -1.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5840   -0.8845   -0.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4989   -1.5153    0.0379 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5707   -2.9239    0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4922   -3.6889    0.4071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1560   -3.3559    0.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7268   -2.2106    0.1847 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9596   -1.4365    1.3486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1740   -1.4491   -0.7562 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2194   -0.0177   -0.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4708    0.0777   -1.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6160    0.6320   -1.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7480    1.2283   -0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8969    0.7051    0.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2244    1.0407    0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2928    0.4470    1.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8260   -0.4666    1.9657 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5443    0.8757    1.1621 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8834    1.3343    1.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9606    2.4201    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6000    1.7947   -1.1468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6826    2.7932    0.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1000    2.3579   -1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2934    3.1976    0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3471    0.4709   -0.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7877    1.2540    1.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1892   -0.6207    1.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5396    0.9795    2.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3274    1.2640    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8081   -0.2241    0.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2380   -1.6418   -0.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8287   -0.1748   -1.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5037    0.2065   -2.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9252   -2.5470   -2.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8785   -2.5301   -0.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5174    0.1837   -0.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2818   -0.9783    1.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0975   -4.2974    0.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0956   -3.5010    1.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6617   -2.5523   -0.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8894   -1.6032    1.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2938   -1.9809   -1.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1455    0.5984   -0.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5784    0.3937   -1.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4077   -0.3810   -2.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4241    0.5937   -2.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8491    1.0904    0.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8499    2.3405   -0.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7955    1.1574    1.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836   -0.3927    0.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4486    2.1484    0.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4873    0.6791   -0.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9033    0.0036    2.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2852    1.7348    2.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6232    0.5600    0.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3014    3.2692    0.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9939    2.7961   -0.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2980    1.1032   -1.3422 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  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  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  6
  7 41  1  0
  8 42  1  0
  9 43  1  0
 10 44  1  1
 13 45  1  0
 13 46  1  0
 14 47  1  6
 15 48  1  0
 16 49  1  6
 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

      
  Mrv1652309131700242D          

 28 28  0  0  0  0            999 V2000
   -2.9241    0.3669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5915   -0.1180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3366   -0.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5116   -0.9026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3760    0.1368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0266   -1.5700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9241    1.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2096    1.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3846    1.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6701    1.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0443    1.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7587    1.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4732    1.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4732    2.4293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1877    1.1919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9021    1.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6166    1.1919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3311    1.6044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2567   -0.1180    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5422    0.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8276   -0.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1131    0.2944    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1131    1.1194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6011   -0.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3156    0.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0301   -0.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7445    0.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4590   -0.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  6  0  0  0
  4  6  2  0  0  0  0
  1  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  2  0  0  0  0
  1 19  1  0  0  0  0
  4 19  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 24 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
 22 23  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0013629

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(=O)NCCO)[C@@H](O)CC1=O

> <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/h4,7,12-13,17-20,24-26H,2-3,5-6,8-11,14-16H2,1H3,(H,23,28)/b7-4-,13-12+/t17-,18+,19+,20-/m0/s1

> <INCHI_KEY>
KEYDJKSQFDUAGF-YIRKRNQHSA-N

> <FORMULA>
C22H37NO5

> <MOLECULAR_WEIGHT>
395.54

> <EXACT_MASS>
395.267173295

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
46.39156399087395

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z)-7-[(1R,2R,5S)-5-hydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-3-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>
14.972371790524353

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.962829064322339

> <JCHEM_PKA_STRONGEST_BASIC>
-1.132798977344231

> <JCHEM_POLAR_SURFACE_AREA>
106.86

> <JCHEM_REFRACTIVITY>
112.44630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
PGD2-EA

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0013629
     RDKit          3D
PGD2 ethanolamide
 65 65  0  0  0  0  0  0  0  0999 V2000
   -7.4870    2.4439    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9804    1.0875    0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8394    0.3903    1.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6515    0.2132    0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9721   -0.6281   -0.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7742   -0.7944   -1.8186 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1360   -1.5854   -2.9205 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6817   -1.4841   -1.0645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5840   -0.8845   -0.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4989   -1.5153    0.0379 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5707   -2.9239    0.3600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4922   -3.6889    0.4071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1560   -3.3559    0.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7268   -2.2106    0.1847 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9596   -1.4365    1.3486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1740   -1.4491   -0.7562 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2194   -0.0177   -0.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4708    0.0777   -1.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6160    0.6320   -1.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7480    1.2283   -0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8969    0.7051    0.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2244    1.0407    0.2347 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2928    0.4470    1.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8260   -0.4666    1.9657 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5443    0.8757    1.1621 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8834    1.3343    1.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9606    2.4201    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6000    1.7947   -1.1468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6826    2.7932    0.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1000    2.3579   -1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2934    3.1976    0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3471    0.4709   -0.3345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7877    1.2540    1.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1892   -0.6207    1.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5396    0.9795    2.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3274    1.2640    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8081   -0.2241    0.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2380   -1.6418   -0.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8287   -0.1748   -1.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5037    0.2065   -2.1770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9252   -2.5470   -2.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8785   -2.5301   -0.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5174    0.1837   -0.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2818   -0.9783    1.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0975   -4.2974    0.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0956   -3.5010    1.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6617   -2.5523   -0.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8894   -1.6032    1.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2938   -1.9809   -1.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1455    0.5984   -0.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5784    0.3937   -1.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4077   -0.3810   -2.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4241    0.5937   -2.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8491    1.0904    0.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8499    2.3405   -0.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7955    1.1574    1.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836   -0.3927    0.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4486    2.1484    0.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4873    0.6791   -0.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9033    0.0036    2.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2852    1.7348    2.0899 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6232    0.5600    0.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3014    3.2692    0.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9939    2.7961   -0.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2980    1.1032   -1.3422 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  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  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  6
  7 41  1  0
  8 42  1  0
  9 43  1  0
 10 44  1  1
 13 45  1  0
 13 46  1  0
 14 47  1  6
 15 48  1  0
 16 49  1  6
 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                                 13-SEP-17   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-SEP-17         0                                  
HETATM    1  C   UNK     0      -5.458   0.685   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.704  -0.220   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.228  -1.685   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.688  -1.685   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -8.169   0.255   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      -3.783  -2.931   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -5.458   2.225   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.125   2.995   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.585   2.995   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.251   2.225   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.083   2.995   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.416   2.225   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.750   2.995   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.750   4.535   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0       4.084   2.225   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       5.417   2.995   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.751   2.225   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       8.085   2.995   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.213  -0.220   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.879   0.550   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.545  -0.220   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.211   0.550   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -0.211   2.090   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.122  -0.220   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.456   0.550   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.790  -0.220   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.123   0.550   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.457  -0.220   0.000  0.00  0.00           C+0
CONECT    1    2    7   19                                                  
CONECT    2    1    3    5                                                  
CONECT    3    2    4                                                       
CONECT    4    3    6   19                                                  
CONECT    5    2                                                            
CONECT    6    4                                                            
CONECT    7    1    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   20    1    4                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   24   23                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   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    HMDB0013629
HETATM    1  C1  UNL     1      -7.487   2.444   0.020  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.980   1.087   0.500  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.839   0.390   1.220  1.00  0.00           C  
HETATM    4  C4  UNL     1      -5.652   0.213   0.301  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.972  -0.628  -0.903  1.00  0.00           C  
HETATM    6  C6  UNL     1      -4.774  -0.794  -1.819  1.00  0.00           C  
HETATM    7  O1  UNL     1      -5.136  -1.585  -2.920  1.00  0.00           O  
HETATM    8  C7  UNL     1      -3.682  -1.484  -1.065  1.00  0.00           C  
HETATM    9  C8  UNL     1      -2.584  -0.885  -0.691  1.00  0.00           C  
HETATM   10  C9  UNL     1      -1.499  -1.515   0.038  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.571  -2.924   0.360  1.00  0.00           C  
HETATM   12  O2  UNL     1      -2.492  -3.689   0.407  1.00  0.00           O  
HETATM   13  C11 UNL     1      -0.156  -3.356   0.666  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.727  -2.211   0.185  1.00  0.00           C  
HETATM   15  O3  UNL     1       0.960  -1.437   1.349  1.00  0.00           O  
HETATM   16  C13 UNL     1      -0.174  -1.449  -0.756  1.00  0.00           C  
HETATM   17  C14 UNL     1       0.219  -0.018  -0.968  1.00  0.00           C  
HETATM   18  C15 UNL     1       1.471   0.078  -1.738  1.00  0.00           C  
HETATM   19  C16 UNL     1       2.616   0.632  -1.358  1.00  0.00           C  
HETATM   20  C17 UNL     1       2.748   1.228  -0.047  1.00  0.00           C  
HETATM   21  C18 UNL     1       3.897   0.705   0.793  1.00  0.00           C  
HETATM   22  C19 UNL     1       5.224   1.041   0.235  1.00  0.00           C  
HETATM   23  C20 UNL     1       6.293   0.447   1.186  1.00  0.00           C  
HETATM   24  O4  UNL     1       5.826  -0.467   1.966  1.00  0.00           O  
HETATM   25  N1  UNL     1       7.544   0.876   1.162  1.00  0.00           N  
HETATM   26  C21 UNL     1       8.883   1.334   1.137  1.00  0.00           C  
HETATM   27  C22 UNL     1       8.961   2.420   0.049  1.00  0.00           C  
HETATM   28  O5  UNL     1       8.600   1.795  -1.147  1.00  0.00           O  
HETATM   29  H1  UNL     1      -6.683   2.793   0.674  1.00  0.00           H  
HETATM   30  H2  UNL     1      -7.100   2.358  -1.013  1.00  0.00           H  
HETATM   31  H3  UNL     1      -8.293   3.198   0.020  1.00  0.00           H  
HETATM   32  H4  UNL     1      -8.347   0.471  -0.334  1.00  0.00           H  
HETATM   33  H5  UNL     1      -8.788   1.254   1.262  1.00  0.00           H  
HETATM   34  H6  UNL     1      -7.189  -0.621   1.585  1.00  0.00           H  
HETATM   35  H7  UNL     1      -6.540   0.979   2.116  1.00  0.00           H  
HETATM   36  H8  UNL     1      -5.327   1.264   0.000  1.00  0.00           H  
HETATM   37  H9  UNL     1      -4.808  -0.224   0.892  1.00  0.00           H  
HETATM   38  H10 UNL     1      -6.238  -1.642  -0.507  1.00  0.00           H  
HETATM   39  H11 UNL     1      -6.829  -0.175  -1.436  1.00  0.00           H  
HETATM   40  H12 UNL     1      -4.504   0.207  -2.177  1.00  0.00           H  
HETATM   41  H13 UNL     1      -4.925  -2.547  -2.734  1.00  0.00           H  
HETATM   42  H14 UNL     1      -3.878  -2.530  -0.854  1.00  0.00           H  
HETATM   43  H15 UNL     1      -2.517   0.184  -0.976  1.00  0.00           H  
HETATM   44  H16 UNL     1      -1.282  -0.978   1.013  1.00  0.00           H  
HETATM   45  H17 UNL     1       0.098  -4.297   0.171  1.00  0.00           H  
HETATM   46  H18 UNL     1      -0.096  -3.501   1.764  1.00  0.00           H  
HETATM   47  H19 UNL     1       1.662  -2.552  -0.275  1.00  0.00           H  
HETATM   48  H20 UNL     1       1.889  -1.603   1.637  1.00  0.00           H  
HETATM   49  H21 UNL     1      -0.294  -1.981  -1.697  1.00  0.00           H  
HETATM   50  H22 UNL     1       0.146   0.598  -0.067  1.00  0.00           H  
HETATM   51  H23 UNL     1      -0.578   0.394  -1.692  1.00  0.00           H  
HETATM   52  H24 UNL     1       1.408  -0.381  -2.759  1.00  0.00           H  
HETATM   53  H25 UNL     1       3.424   0.594  -2.114  1.00  0.00           H  
HETATM   54  H26 UNL     1       1.849   1.090   0.562  1.00  0.00           H  
HETATM   55  H27 UNL     1       2.850   2.341  -0.157  1.00  0.00           H  
HETATM   56  H28 UNL     1       3.795   1.157   1.798  1.00  0.00           H  
HETATM   57  H29 UNL     1       3.784  -0.393   0.918  1.00  0.00           H  
HETATM   58  H30 UNL     1       5.449   2.148   0.272  1.00  0.00           H  
HETATM   59  H31 UNL     1       5.487   0.679  -0.740  1.00  0.00           H  
HETATM   60  H32 UNL     1       7.903   0.004   2.149  1.00  0.00           H  
HETATM   61  H33 UNL     1       9.285   1.735   2.090  1.00  0.00           H  
HETATM   62  H34 UNL     1       9.623   0.560   0.782  1.00  0.00           H  
HETATM   63  H35 UNL     1       8.301   3.269   0.277  1.00  0.00           H  
HETATM   64  H36 UNL     1       9.994   2.796  -0.060  1.00  0.00           H  
HETATM   65  H37 UNL     1       9.298   1.103  -1.342  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   12   13
CONECT   13   14   45   46
CONECT   14   15   16   47
CONECT   15   48
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

HMDB0013629
     RDKit          3D
PGD2 ethanolamide
 65 65  0  0  0  0  0  0  0  0999 V2000
   -7.4870    2.4439    0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9804    1.0875    0.4998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8394    0.3903    1.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6515    0.2132    0.3007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9721   -0.6281   -0.9027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7742   -0.7944   -1.8186 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1360   -1.5854   -2.9205 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9596   -1.4365    1.3486 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2194   -0.0177   -0.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4708    0.0777   -1.7379 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6160    0.6320   -1.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7480    1.2283   -0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8260   -0.4666    1.9657 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8834    1.3343    1.1366 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9606    2.4201    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6000    1.7947   -1.1468 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.7877    1.2540    1.2617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1892   -0.6207    1.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5396    0.9795    2.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3274    1.2640    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8081   -0.2241    0.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2380   -1.6418   -0.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8287   -0.1748   -1.4363 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9252   -2.5470   -2.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8785   -2.5301   -0.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5174    0.1837   -0.9763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2818   -0.9783    1.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0975   -4.2974    0.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0956   -3.5010    1.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6617   -2.5523   -0.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8894   -1.6032    1.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2938   -1.9809   -1.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1455    0.5984   -0.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5784    0.3937   -1.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4077   -0.3810   -2.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4241    0.5937   -2.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8491    1.0904    0.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8499    2.3405   -0.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7955    1.1574    1.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7836   -0.3927    0.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4873    0.6791   -0.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6232    0.5600    0.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-(9S,15S-Dihydroxy-11-oxo-5Z,13E-prostadienoyl)-ethanolamine	ChEBI
PGD(2) 1-Ethanolamide	ChEBI
PGD2 EA	ChEBI
PGD2-Ethanolamide	ChEBI
PMD2	ChEBI
Prostaglandin D2-ea	ChEBI
Prostaglandin D2-ethanolamide	ChEBI
Prostamide D(2)	ChEBI
Prostamide D2	ChEBI
PGD2 Ethanolamide	ChEBI
Prostaglandin D2 ethanolamide	MeSH

Chemical Formula

C₂₂H₃₇NO₅

Average Molecular Weight

395.54

Monoisotopic Molecular Weight

395.267173295

IUPAC Name

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

Traditional Name

PGD2-EA

CAS Registry Number

398138-28-8

SMILES

CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(=O)NCCO)[C@@H](O)CC1=O

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/h4,7,12-13,17-20,24-26H,2-3,5-6,8-11,14-16H2,1H3,(H,23,28)/b7-4-,13-12+/t17-,18+,19+,20-/m0/s1

InChI Key

KEYDJKSQFDUAGF-YIRKRNQHSA-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

monocarboxylic acid amide (CHEBI:85174 )
N-acylethanolamine (CHEBI:85174 )
Prostaglandins (LMFA03010152 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21359215)

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0013629)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0013629)

Source

Endogenous

Endogenous (HMDB: HMDB0013629)

Animal

Animal (HMDB: HMDB0013629)

Exogenous

Food

Food (HMDB: HMDB0013629)

Exogenous (HMDB: HMDB0013629)

Process

Role

Biological role

Membrane stabilizer (HMDB: HMDB0013629)

Modulator

Immunomodulator (HMDB: HMDB0013629)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0013629)

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
logP	2.62	ALOGPS
logP	1.95	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	13.96	ChemAxon
pKa (Strongest Basic)	-1.1	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	46.39 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
DeepCCS	[M+H]+	207.168	30932474
DeepCCS	[M-H]-	204.773	30932474
DeepCCS	[M-2H]-	237.656	30932474
DeepCCS	[M+Na]+	213.081	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
PGD2 ethanolamide	CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(=O)NCCO)[C@@H](O)CC1=O	4281.9	Standard polar	33892256
PGD2 ethanolamide	CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(=O)NCCO)[C@@H](O)CC1=O	3047.4	Standard non polar	33892256
PGD2 ethanolamide	CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(=O)NCCO)[C@@H](O)CC1=O	3417.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
PGD2 ethanolamide,1TMS,isomer #1	CCCCC[C@@H](/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)NCCO)O[Si](C)(C)C	3293.7	Semi standard non polar	33892256
PGD2 ethanolamide,1TMS,isomer #2	CCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)NCCO[Si](C)(C)C	3255.1	Semi standard non polar	33892256
PGD2 ethanolamide,1TMS,isomer #3	CCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)NCCO	3187.2	Semi standard non polar	33892256
PGD2 ethanolamide,1TMS,isomer #4	CCCCC[C@H](O)/C=C/C1=C(O[Si](C)(C)C)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)NCCO	3281.6	Semi standard non polar	33892256
PGD2 ethanolamide,1TMS,isomer #5	CCCCC[C@H](O)/C=C/[C@H]1C(O[Si](C)(C)C)=C[C@H](O)[C@@H]1C/C=C\CCCC(=O)NCCO	3163.7	Semi standard non polar	33892256
PGD2 ethanolamide,1TMS,isomer #6	CCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)N(CCO)[Si](C)(C)C	3209.7	Semi standard non polar	33892256
PGD2 ethanolamide,2TMS,isomer #1	CCCCC[C@@H](/C=C/[C@H]1C(=O)C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)NCCO)O[Si](C)(C)C	3152.3	Semi standard non polar	33892256
PGD2 ethanolamide,2TMS,isomer #10	CCCCC[C@H](O)/C=C/C1=C(O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)NCCO	3247.7	Semi standard non polar	33892256
PGD2 ethanolamide,2TMS,isomer #11	CCCCC[C@H](O)/C=C/[C@H]1C(O[Si](C)(C)C)=C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)NCCO	3170.9	Semi standard non polar	33892256
PGD2 ethanolamide,2TMS,isomer #12	CCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)N(CCO)[Si](C)(C)C	3103.3	Semi standard non polar	33892256
PGD2 ethanolamide,2TMS,isomer #13	CCCCC[C@H](O)/C=C/C1=C(O[Si](C)(C)C)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)N(CCO)[Si](C)(C)C	3213.2	Semi standard non polar	33892256
PGD2 ethanolamide,2TMS,isomer #14	CCCCC[C@H](O)/C=C/[C@H]1C(O[Si](C)(C)C)=C[C@H](O)[C@@H]1C/C=C\CCCC(=O)N(CCO)[Si](C)(C)C	3094.4	Semi standard non polar	33892256
PGD2 ethanolamide,2TMS,isomer #2	CCCCC[C@@H](/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)NCCO[Si](C)(C)C)O[Si](C)(C)C	3218.3	Semi standard non polar	33892256
PGD2 ethanolamide,2TMS,isomer #3	CCCCC[C@@H](/C=C/C1=C(O[Si](C)(C)C)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)NCCO)O[Si](C)(C)C	3334.0	Semi standard non polar	33892256
PGD2 ethanolamide,2TMS,isomer #4	CCCCC[C@@H](/C=C/[C@H]1C(O[Si](C)(C)C)=C[C@H](O)[C@@H]1C/C=C\CCCC(=O)NCCO)O[Si](C)(C)C	3182.1	Semi standard non polar	33892256
PGD2 ethanolamide,2TMS,isomer #5	CCCCC[C@@H](/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)N(CCO)[Si](C)(C)C)O[Si](C)(C)C	3181.7	Semi standard non polar	33892256
PGD2 ethanolamide,2TMS,isomer #6	CCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)NCCO[Si](C)(C)C	3124.4	Semi standard non polar	33892256
PGD2 ethanolamide,2TMS,isomer #7	CCCCC[C@H](O)/C=C/C1=C(O[Si](C)(C)C)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)NCCO[Si](C)(C)C	3255.9	Semi standard non polar	33892256
PGD2 ethanolamide,2TMS,isomer #8	CCCCC[C@H](O)/C=C/[C@H]1C(O[Si](C)(C)C)=C[C@H](O)[C@@H]1C/C=C\CCCC(=O)NCCO[Si](C)(C)C	3135.7	Semi standard non polar	33892256
PGD2 ethanolamide,2TMS,isomer #9	CCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)N(CCO[Si](C)(C)C)[Si](C)(C)C	3211.0	Semi standard non polar	33892256
PGD2 ethanolamide,3TMS,isomer #1	CCCCC[C@@H](/C=C/[C@H]1C(=O)C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)NCCO[Si](C)(C)C)O[Si](C)(C)C	3108.9	Semi standard non polar	33892256
PGD2 ethanolamide,3TMS,isomer #10	CCCCC[C@H](O)/C=C/C1=C(O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)NCCO[Si](C)(C)C	3191.6	Semi standard non polar	33892256
PGD2 ethanolamide,3TMS,isomer #11	CCCCC[C@H](O)/C=C/[C@H]1C(O[Si](C)(C)C)=C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)NCCO[Si](C)(C)C	3121.0	Semi standard non polar	33892256
PGD2 ethanolamide,3TMS,isomer #12	CCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)N(CCO[Si](C)(C)C)[Si](C)(C)C	3109.5	Semi standard non polar	33892256
PGD2 ethanolamide,3TMS,isomer #13	CCCCC[C@H](O)/C=C/C1=C(O[Si](C)(C)C)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)N(CCO[Si](C)(C)C)[Si](C)(C)C	3214.4	Semi standard non polar	33892256
PGD2 ethanolamide,3TMS,isomer #14	CCCCC[C@H](O)/C=C/[C@H]1C(O[Si](C)(C)C)=C[C@H](O)[C@@H]1C/C=C\CCCC(=O)N(CCO[Si](C)(C)C)[Si](C)(C)C	3107.4	Semi standard non polar	33892256
PGD2 ethanolamide,3TMS,isomer #15	CCCCC[C@H](O)/C=C/C1=C(O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)N(CCO)[Si](C)(C)C	3153.0	Semi standard non polar	33892256
PGD2 ethanolamide,3TMS,isomer #16	CCCCC[C@H](O)/C=C/[C@H]1C(O[Si](C)(C)C)=C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)N(CCO)[Si](C)(C)C	3084.6	Semi standard non polar	33892256
PGD2 ethanolamide,3TMS,isomer #2	CCCCC[C@@H](/C=C/C1=C(O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)NCCO)O[Si](C)(C)C	3242.9	Semi standard non polar	33892256
PGD2 ethanolamide,3TMS,isomer #3	CCCCC[C@@H](/C=C/[C@H]1C(O[Si](C)(C)C)=C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)NCCO)O[Si](C)(C)C	3169.8	Semi standard non polar	33892256
PGD2 ethanolamide,3TMS,isomer #4	CCCCC[C@@H](/C=C/[C@H]1C(=O)C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)N(CCO)[Si](C)(C)C)O[Si](C)(C)C	3065.9	Semi standard non polar	33892256
PGD2 ethanolamide,3TMS,isomer #5	CCCCC[C@@H](/C=C/C1=C(O[Si](C)(C)C)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)NCCO[Si](C)(C)C)O[Si](C)(C)C	3271.2	Semi standard non polar	33892256
PGD2 ethanolamide,3TMS,isomer #6	CCCCC[C@@H](/C=C/[C@H]1C(O[Si](C)(C)C)=C[C@H](O)[C@@H]1C/C=C\CCCC(=O)NCCO[Si](C)(C)C)O[Si](C)(C)C	3134.3	Semi standard non polar	33892256
PGD2 ethanolamide,3TMS,isomer #7	CCCCC[C@@H](/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)N(CCO[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3173.8	Semi standard non polar	33892256
PGD2 ethanolamide,3TMS,isomer #8	CCCCC[C@@H](/C=C/C1=C(O[Si](C)(C)C)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)N(CCO)[Si](C)(C)C)O[Si](C)(C)C	3231.2	Semi standard non polar	33892256
PGD2 ethanolamide,3TMS,isomer #9	CCCCC[C@@H](/C=C/[C@H]1C(O[Si](C)(C)C)=C[C@H](O)[C@@H]1C/C=C\CCCC(=O)N(CCO)[Si](C)(C)C)O[Si](C)(C)C	3110.9	Semi standard non polar	33892256
PGD2 ethanolamide,4TMS,isomer #1	CCCCC[C@@H](/C=C/C1=C(O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)NCCO[Si](C)(C)C)O[Si](C)(C)C	3210.1	Semi standard non polar	33892256
PGD2 ethanolamide,4TMS,isomer #1	CCCCC[C@@H](/C=C/C1=C(O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)NCCO[Si](C)(C)C)O[Si](C)(C)C	3117.6	Standard non polar	33892256
PGD2 ethanolamide,4TMS,isomer #1	CCCCC[C@@H](/C=C/C1=C(O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)NCCO[Si](C)(C)C)O[Si](C)(C)C	3460.8	Standard polar	33892256
PGD2 ethanolamide,4TMS,isomer #2	CCCCC[C@@H](/C=C/[C@H]1C(O[Si](C)(C)C)=C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)NCCO[Si](C)(C)C)O[Si](C)(C)C	3155.2	Semi standard non polar	33892256
PGD2 ethanolamide,4TMS,isomer #2	CCCCC[C@@H](/C=C/[C@H]1C(O[Si](C)(C)C)=C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)NCCO[Si](C)(C)C)O[Si](C)(C)C	2986.9	Standard non polar	33892256
PGD2 ethanolamide,4TMS,isomer #2	CCCCC[C@@H](/C=C/[C@H]1C(O[Si](C)(C)C)=C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)NCCO[Si](C)(C)C)O[Si](C)(C)C	3474.0	Standard polar	33892256
PGD2 ethanolamide,4TMS,isomer #3	CCCCC[C@@H](/C=C/[C@H]1C(=O)C[C@H](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	3100.9	Semi standard non polar	33892256
PGD2 ethanolamide,4TMS,isomer #3	CCCCC[C@@H](/C=C/[C@H]1C(=O)C[C@H](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	3153.4	Standard non polar	33892256
PGD2 ethanolamide,4TMS,isomer #3	CCCCC[C@@H](/C=C/[C@H]1C(=O)C[C@H](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	3297.3	Standard polar	33892256
PGD2 ethanolamide,4TMS,isomer #4	CCCCC[C@@H](/C=C/C1=C(O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)N(CCO)[Si](C)(C)C)O[Si](C)(C)C	3152.6	Semi standard non polar	33892256
PGD2 ethanolamide,4TMS,isomer #4	CCCCC[C@@H](/C=C/C1=C(O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)N(CCO)[Si](C)(C)C)O[Si](C)(C)C	3154.3	Standard non polar	33892256
PGD2 ethanolamide,4TMS,isomer #4	CCCCC[C@@H](/C=C/C1=C(O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)N(CCO)[Si](C)(C)C)O[Si](C)(C)C	3580.8	Standard polar	33892256
PGD2 ethanolamide,4TMS,isomer #5	CCCCC[C@@H](/C=C/[C@H]1C(O[Si](C)(C)C)=C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)N(CCO)[Si](C)(C)C)O[Si](C)(C)C	3118.4	Semi standard non polar	33892256
PGD2 ethanolamide,4TMS,isomer #5	CCCCC[C@@H](/C=C/[C@H]1C(O[Si](C)(C)C)=C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)N(CCO)[Si](C)(C)C)O[Si](C)(C)C	3039.6	Standard non polar	33892256
PGD2 ethanolamide,4TMS,isomer #5	CCCCC[C@@H](/C=C/[C@H]1C(O[Si](C)(C)C)=C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)N(CCO)[Si](C)(C)C)O[Si](C)(C)C	3592.9	Standard polar	33892256
PGD2 ethanolamide,4TMS,isomer #6	CCCCC[C@@H](/C=C/C1=C(O[Si](C)(C)C)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)N(CCO[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3214.0	Semi standard non polar	33892256
PGD2 ethanolamide,4TMS,isomer #6	CCCCC[C@@H](/C=C/C1=C(O[Si](C)(C)C)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)N(CCO[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3196.3	Standard non polar	33892256
PGD2 ethanolamide,4TMS,isomer #6	CCCCC[C@@H](/C=C/C1=C(O[Si](C)(C)C)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)N(CCO[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3582.3	Standard polar	33892256
PGD2 ethanolamide,4TMS,isomer #7	CCCCC[C@@H](/C=C/[C@H]1C(O[Si](C)(C)C)=C[C@H](O)[C@@H]1C/C=C\CCCC(=O)N(CCO[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3144.2	Semi standard non polar	33892256
PGD2 ethanolamide,4TMS,isomer #7	CCCCC[C@@H](/C=C/[C@H]1C(O[Si](C)(C)C)=C[C@H](O)[C@@H]1C/C=C\CCCC(=O)N(CCO[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3087.1	Standard non polar	33892256
PGD2 ethanolamide,4TMS,isomer #7	CCCCC[C@@H](/C=C/[C@H]1C(O[Si](C)(C)C)=C[C@H](O)[C@@H]1C/C=C\CCCC(=O)N(CCO[Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	3682.9	Standard polar	33892256
PGD2 ethanolamide,4TMS,isomer #8	CCCCC[C@H](O)/C=C/C1=C(O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)N(CCO[Si](C)(C)C)[Si](C)(C)C	3157.1	Semi standard non polar	33892256
PGD2 ethanolamide,4TMS,isomer #8	CCCCC[C@H](O)/C=C/C1=C(O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)N(CCO[Si](C)(C)C)[Si](C)(C)C	3203.6	Standard non polar	33892256
PGD2 ethanolamide,4TMS,isomer #8	CCCCC[C@H](O)/C=C/C1=C(O[Si](C)(C)C)C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)N(CCO[Si](C)(C)C)[Si](C)(C)C	3722.9	Standard polar	33892256
PGD2 ethanolamide,4TMS,isomer #9	CCCCC[C@H](O)/C=C/[C@H]1C(O[Si](C)(C)C)=C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)N(CCO[Si](C)(C)C)[Si](C)(C)C	3107.3	Semi standard non polar	33892256
PGD2 ethanolamide,4TMS,isomer #9	CCCCC[C@H](O)/C=C/[C@H]1C(O[Si](C)(C)C)=C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)N(CCO[Si](C)(C)C)[Si](C)(C)C	3069.6	Standard non polar	33892256
PGD2 ethanolamide,4TMS,isomer #9	CCCCC[C@H](O)/C=C/[C@H]1C(O[Si](C)(C)C)=C[C@H](O[Si](C)(C)C)[C@@H]1C/C=C\CCCC(=O)N(CCO[Si](C)(C)C)[Si](C)(C)C	3730.8	Standard polar	33892256
PGD2 ethanolamide,5TMS,isomer #1	CCCCC[C@@H](/C=C/C1=C(O[Si](C)(C)C)C[C@H](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	3177.6	Semi standard non polar	33892256
PGD2 ethanolamide,5TMS,isomer #1	CCCCC[C@@H](/C=C/C1=C(O[Si](C)(C)C)C[C@H](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	3161.9	Standard non polar	33892256
PGD2 ethanolamide,5TMS,isomer #1	CCCCC[C@@H](/C=C/C1=C(O[Si](C)(C)C)C[C@H](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	3326.8	Standard polar	33892256
PGD2 ethanolamide,5TMS,isomer #2	CCCCC[C@@H](/C=C/[C@H]1C(O[Si](C)(C)C)=C[C@H](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	3170.6	Semi standard non polar	33892256
PGD2 ethanolamide,5TMS,isomer #2	CCCCC[C@@H](/C=C/[C@H]1C(O[Si](C)(C)C)=C[C@H](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	3017.7	Standard non polar	33892256
PGD2 ethanolamide,5TMS,isomer #2	CCCCC[C@@H](/C=C/[C@H]1C(O[Si](C)(C)C)=C[C@H](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	3346.4	Standard polar	33892256
PGD2 ethanolamide,1TBDMS,isomer #1	CCCCC[C@@H](/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)NCCO)O[Si](C)(C)C(C)(C)C	3501.6	Semi standard non polar	33892256
PGD2 ethanolamide,1TBDMS,isomer #2	CCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)NCCO[Si](C)(C)C(C)(C)C	3477.9	Semi standard non polar	33892256
PGD2 ethanolamide,1TBDMS,isomer #3	CCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)NCCO	3379.4	Semi standard non polar	33892256
PGD2 ethanolamide,1TBDMS,isomer #4	CCCCC[C@H](O)/C=C/C1=C(O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)NCCO	3504.2	Semi standard non polar	33892256
PGD2 ethanolamide,1TBDMS,isomer #5	CCCCC[C@H](O)/C=C/[C@H]1C(O[Si](C)(C)C(C)(C)C)=C[C@H](O)[C@@H]1C/C=C\CCCC(=O)NCCO	3396.1	Semi standard non polar	33892256
PGD2 ethanolamide,1TBDMS,isomer #6	CCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)N(CCO)[Si](C)(C)C(C)(C)C	3446.2	Semi standard non polar	33892256
PGD2 ethanolamide,2TBDMS,isomer #1	CCCCC[C@@H](/C=C/[C@H]1C(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)NCCO)O[Si](C)(C)C(C)(C)C	3592.2	Semi standard non polar	33892256
PGD2 ethanolamide,2TBDMS,isomer #10	CCCCC[C@H](O)/C=C/C1=C(O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)NCCO	3647.8	Semi standard non polar	33892256
PGD2 ethanolamide,2TBDMS,isomer #11	CCCCC[C@H](O)/C=C/[C@H]1C(O[Si](C)(C)C(C)(C)C)=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)NCCO	3616.4	Semi standard non polar	33892256
PGD2 ethanolamide,2TBDMS,isomer #12	CCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)N(CCO)[Si](C)(C)C(C)(C)C	3579.3	Semi standard non polar	33892256
PGD2 ethanolamide,2TBDMS,isomer #13	CCCCC[C@H](O)/C=C/C1=C(O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)N(CCO)[Si](C)(C)C(C)(C)C	3692.0	Semi standard non polar	33892256
PGD2 ethanolamide,2TBDMS,isomer #14	CCCCC[C@H](O)/C=C/[C@H]1C(O[Si](C)(C)C(C)(C)C)=C[C@H](O)[C@@H]1C/C=C\CCCC(=O)N(CCO)[Si](C)(C)C(C)(C)C	3602.3	Semi standard non polar	33892256
PGD2 ethanolamide,2TBDMS,isomer #2	CCCCC[C@@H](/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)NCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3692.2	Semi standard non polar	33892256
PGD2 ethanolamide,2TBDMS,isomer #3	CCCCC[C@@H](/C=C/C1=C(O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)NCCO)O[Si](C)(C)C(C)(C)C	3749.9	Semi standard non polar	33892256
PGD2 ethanolamide,2TBDMS,isomer #4	CCCCC[C@@H](/C=C/[C@H]1C(O[Si](C)(C)C(C)(C)C)=C[C@H](O)[C@@H]1C/C=C\CCCC(=O)NCCO)O[Si](C)(C)C(C)(C)C	3638.9	Semi standard non polar	33892256
PGD2 ethanolamide,2TBDMS,isomer #5	CCCCC[C@@H](/C=C/[C@H]1C(=O)C[C@H](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	3691.5	Semi standard non polar	33892256
PGD2 ethanolamide,2TBDMS,isomer #6	CCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)NCCO[Si](C)(C)C(C)(C)C	3571.1	Semi standard non polar	33892256
PGD2 ethanolamide,2TBDMS,isomer #7	CCCCC[C@H](O)/C=C/C1=C(O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)NCCO[Si](C)(C)C(C)(C)C	3684.5	Semi standard non polar	33892256
PGD2 ethanolamide,2TBDMS,isomer #8	CCCCC[C@H](O)/C=C/[C@H]1C(O[Si](C)(C)C(C)(C)C)=C[C@H](O)[C@@H]1C/C=C\CCCC(=O)NCCO[Si](C)(C)C(C)(C)C	3596.3	Semi standard non polar	33892256
PGD2 ethanolamide,2TBDMS,isomer #9	CCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)N(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3709.5	Semi standard non polar	33892256
PGD2 ethanolamide,3TBDMS,isomer #1	CCCCC[C@@H](/C=C/[C@H]1C(=O)C[C@H](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	3766.8	Semi standard non polar	33892256
PGD2 ethanolamide,3TBDMS,isomer #10	CCCCC[C@H](O)/C=C/C1=C(O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)NCCO[Si](C)(C)C(C)(C)C	3824.0	Semi standard non polar	33892256
PGD2 ethanolamide,3TBDMS,isomer #11	CCCCC[C@H](O)/C=C/[C@H]1C(O[Si](C)(C)C(C)(C)C)=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)NCCO[Si](C)(C)C(C)(C)C	3799.2	Semi standard non polar	33892256
PGD2 ethanolamide,3TBDMS,isomer #12	CCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](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	3828.7	Semi standard non polar	33892256
PGD2 ethanolamide,3TBDMS,isomer #13	CCCCC[C@H](O)/C=C/C1=C(O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)N(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3942.7	Semi standard non polar	33892256
PGD2 ethanolamide,3TBDMS,isomer #14	CCCCC[C@H](O)/C=C/[C@H]1C(O[Si](C)(C)C(C)(C)C)=C[C@H](O)[C@@H]1C/C=C\CCCC(=O)N(CCO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3852.8	Semi standard non polar	33892256
PGD2 ethanolamide,3TBDMS,isomer #15	CCCCC[C@H](O)/C=C/C1=C(O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)N(CCO)[Si](C)(C)C(C)(C)C	3854.2	Semi standard non polar	33892256
PGD2 ethanolamide,3TBDMS,isomer #16	CCCCC[C@H](O)/C=C/[C@H]1C(O[Si](C)(C)C(C)(C)C)=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)N(CCO)[Si](C)(C)C(C)(C)C	3813.5	Semi standard non polar	33892256
PGD2 ethanolamide,3TBDMS,isomer #2	CCCCC[C@@H](/C=C/C1=C(O[Si](C)(C)C(C)(C)C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)NCCO)O[Si](C)(C)C(C)(C)C	3856.2	Semi standard non polar	33892256
PGD2 ethanolamide,3TBDMS,isomer #3	CCCCC[C@@H](/C=C/[C@H]1C(O[Si](C)(C)C(C)(C)C)=C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C/C=C\CCCC(=O)NCCO)O[Si](C)(C)C(C)(C)C	3838.2	Semi standard non polar	33892256
PGD2 ethanolamide,3TBDMS,isomer #4	CCCCC[C@@H](/C=C/[C@H]1C(=O)C[C@H](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	3810.6	Semi standard non polar	33892256
PGD2 ethanolamide,3TBDMS,isomer #5	CCCCC[C@@H](/C=C/C1=C(O[Si](C)(C)C(C)(C)C)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)NCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3911.2	Semi standard non polar	33892256
PGD2 ethanolamide,3TBDMS,isomer #6	CCCCC[C@@H](/C=C/[C@H]1C(O[Si](C)(C)C(C)(C)C)=C[C@H](O)[C@@H]1C/C=C\CCCC(=O)NCCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3823.5	Semi standard non polar	33892256
PGD2 ethanolamide,3TBDMS,isomer #7	CCCCC[C@@H](/C=C/[C@H]1C(=O)C[C@H](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	3953.5	Semi standard non polar	33892256
PGD2 ethanolamide,3TBDMS,isomer #8	CCCCC[C@@H](/C=C/C1=C(O[Si](C)(C)C(C)(C)C)C[C@H](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	3934.8	Semi standard non polar	33892256
PGD2 ethanolamide,3TBDMS,isomer #9	CCCCC[C@@H](/C=C/[C@H]1C(O[Si](C)(C)C(C)(C)C)=C[C@H](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	3867.1	Semi standard non polar	33892256
PGD2 ethanolamide,4TBDMS,isomer #1	CCCCC[C@@H](/C=C/C1=C(O[Si](C)(C)C(C)(C)C)C[C@H](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	3993.9	Semi standard non polar	33892256
PGD2 ethanolamide,4TBDMS,isomer #1	CCCCC[C@@H](/C=C/C1=C(O[Si](C)(C)C(C)(C)C)C[C@H](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	3730.7	Standard non polar	33892256
PGD2 ethanolamide,4TBDMS,isomer #1	CCCCC[C@@H](/C=C/C1=C(O[Si](C)(C)C(C)(C)C)C[C@H](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	3632.1	Standard polar	33892256
PGD2 ethanolamide,4TBDMS,isomer #2	CCCCC[C@@H](/C=C/[C@H]1C(O[Si](C)(C)C(C)(C)C)=C[C@H](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	3981.9	Semi standard non polar	33892256
PGD2 ethanolamide,4TBDMS,isomer #2	CCCCC[C@@H](/C=C/[C@H]1C(O[Si](C)(C)C(C)(C)C)=C[C@H](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	3492.8	Standard non polar	33892256
PGD2 ethanolamide,4TBDMS,isomer #2	CCCCC[C@@H](/C=C/[C@H]1C(O[Si](C)(C)C(C)(C)C)=C[C@H](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	3641.3	Standard polar	33892256
PGD2 ethanolamide,4TBDMS,isomer #3	CCCCC[C@@H](/C=C/[C@H]1C(=O)C[C@H](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	4059.1	Semi standard non polar	33892256
PGD2 ethanolamide,4TBDMS,isomer #3	CCCCC[C@@H](/C=C/[C@H]1C(=O)C[C@H](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	3783.3	Standard non polar	33892256
PGD2 ethanolamide,4TBDMS,isomer #3	CCCCC[C@@H](/C=C/[C@H]1C(=O)C[C@H](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	3525.4	Standard polar	33892256
PGD2 ethanolamide,4TBDMS,isomer #4	CCCCC[C@@H](/C=C/C1=C(O[Si](C)(C)C(C)(C)C)C[C@H](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	4044.2	Semi standard non polar	33892256
PGD2 ethanolamide,4TBDMS,isomer #4	CCCCC[C@@H](/C=C/C1=C(O[Si](C)(C)C(C)(C)C)C[C@H](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	3763.0	Standard non polar	33892256
PGD2 ethanolamide,4TBDMS,isomer #4	CCCCC[C@@H](/C=C/C1=C(O[Si](C)(C)C(C)(C)C)C[C@H](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	3734.4	Standard polar	33892256
PGD2 ethanolamide,4TBDMS,isomer #5	CCCCC[C@@H](/C=C/[C@H]1C(O[Si](C)(C)C(C)(C)C)=C[C@H](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	4038.3	Semi standard non polar	33892256
PGD2 ethanolamide,4TBDMS,isomer #5	CCCCC[C@@H](/C=C/[C@H]1C(O[Si](C)(C)C(C)(C)C)=C[C@H](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	3542.5	Standard non polar	33892256
PGD2 ethanolamide,4TBDMS,isomer #5	CCCCC[C@@H](/C=C/[C@H]1C(O[Si](C)(C)C(C)(C)C)=C[C@H](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	3743.4	Standard polar	33892256
PGD2 ethanolamide,4TBDMS,isomer #6	CCCCC[C@@H](/C=C/C1=C(O[Si](C)(C)C(C)(C)C)C[C@H](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	4148.0	Semi standard non polar	33892256
PGD2 ethanolamide,4TBDMS,isomer #6	CCCCC[C@@H](/C=C/C1=C(O[Si](C)(C)C(C)(C)C)C[C@H](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	3806.3	Standard non polar	33892256
PGD2 ethanolamide,4TBDMS,isomer #6	CCCCC[C@@H](/C=C/C1=C(O[Si](C)(C)C(C)(C)C)C[C@H](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	3738.2	Standard polar	33892256
PGD2 ethanolamide,4TBDMS,isomer #7	CCCCC[C@@H](/C=C/[C@H]1C(O[Si](C)(C)C(C)(C)C)=C[C@H](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	4095.6	Semi standard non polar	33892256
PGD2 ethanolamide,4TBDMS,isomer #7	CCCCC[C@@H](/C=C/[C@H]1C(O[Si](C)(C)C(C)(C)C)=C[C@H](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	3591.4	Standard non polar	33892256
PGD2 ethanolamide,4TBDMS,isomer #7	CCCCC[C@@H](/C=C/[C@H]1C(O[Si](C)(C)C(C)(C)C)=C[C@H](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	3801.7	Standard polar	33892256
PGD2 ethanolamide,4TBDMS,isomer #8	CCCCC[C@H](O)/C=C/C1=C(O[Si](C)(C)C(C)(C)C)C[C@H](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	4071.0	Semi standard non polar	33892256
PGD2 ethanolamide,4TBDMS,isomer #8	CCCCC[C@H](O)/C=C/C1=C(O[Si](C)(C)C(C)(C)C)C[C@H](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	3805.3	Standard non polar	33892256
PGD2 ethanolamide,4TBDMS,isomer #8	CCCCC[C@H](O)/C=C/C1=C(O[Si](C)(C)C(C)(C)C)C[C@H](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	3857.0	Standard polar	33892256
PGD2 ethanolamide,4TBDMS,isomer #9	CCCCC[C@H](O)/C=C/[C@H]1C(O[Si](C)(C)C(C)(C)C)=C[C@H](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	4035.2	Semi standard non polar	33892256
PGD2 ethanolamide,4TBDMS,isomer #9	CCCCC[C@H](O)/C=C/[C@H]1C(O[Si](C)(C)C(C)(C)C)=C[C@H](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	3562.5	Standard non polar	33892256
PGD2 ethanolamide,4TBDMS,isomer #9	CCCCC[C@H](O)/C=C/[C@H]1C(O[Si](C)(C)C(C)(C)C)=C[C@H](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	3857.6	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - PGD2 ethanolamide GC-MS (3 TMS) - 70eV, Positive	splash10-0002-3130190000-c98adc4cc60800c85653	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PGD2 ethanolamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0h00-5279000000-5eb14096ad3b360a472a	2017-11-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - PGD2 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 - PGD2 ethanolamide 10V, Positive-QTOF	splash10-03fr-2019000000-16d195cb4cbc7758eaa3	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PGD2 ethanolamide 20V, Positive-QTOF	splash10-03di-9025000000-7e78a31f93dbd6ab1f3a	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PGD2 ethanolamide 40V, Positive-QTOF	splash10-03dr-9200000000-1cf7acf40156ea83c71a	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PGD2 ethanolamide 10V, Negative-QTOF	splash10-002f-0009000000-ce9372e26368255c08b9	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PGD2 ethanolamide 20V, Negative-QTOF	splash10-01tc-3019000000-77b774fc6c55d47c428d	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PGD2 ethanolamide 40V, Negative-QTOF	splash10-03dl-9111000000-17ab139ed99a626f3e4e	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PGD2 ethanolamide 10V, Negative-QTOF	splash10-0a6u-0009000000-6bbb88fc1146d5a4bc4f	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PGD2 ethanolamide 20V, Negative-QTOF	splash10-056u-1039000000-1f60f5cbec673df8a9a8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PGD2 ethanolamide 40V, Negative-QTOF	splash10-0k96-9255000000-a85fec96b38e8d31baee	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PGD2 ethanolamide 10V, Positive-QTOF	splash10-03fr-1009000000-17b0b96d161840e10677	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PGD2 ethanolamide 20V, Positive-QTOF	splash10-03di-8049000000-6491a35953eac60a1d96	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - PGD2 ethanolamide 40V, Positive-QTOF	splash10-0006-9210000000-dfd73590a5669dcd5475	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	0.161 +/- 0.032 uM	Adult (>18 years old)	Both	Normal	21359215	details

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

FDB029606

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5283120

PDB ID

Not Available

ChEBI ID

85174

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

Hofmann U, Domeier E, Frantz S, Laser M, Weckler B, Kuhlencordt P, Heuer S, Keweloh B, Ertl G, Bonz AW: Increased myocardial oxygen consumption by TNF-alpha is mediated by a sphingosine signaling pathway. Am J Physiol Heart Circ Physiol. 2003 Jun;284(6):H2100-5. Epub 2003 Jan 30. [PubMed:12560208 ]
Tripathy S, Kleppinger-Sparace K, Dixon RA, Chapman KD: N-acylethanolamine signaling in tobacco is mediated by a membrane-associated, high-affinity binding protein. Plant Physiol. 2003 Apr;131(4):1781-91. [PubMed:12692337 ]
Lecour S, Smith RM, Woodward B, Opie LH, Rochette L, Sack MN: Identification of a novel role for sphingolipid signaling in TNF alpha and ischemic preconditioning mediated cardioprotection. J Mol Cell Cardiol. 2002 May;34(5):509-18. [PubMed:12056855 ]
Amadou A, Nawrocki A, Best-Belpomme M, Pavoine C, Pecker F: Arachidonic acid mediates dual effect of TNF-alpha on Ca2+ transients and contraction of adult rat cardiomyocytes. Am J Physiol Cell Physiol. 2002 Jun;282(6):C1339-47. [PubMed:11997249 ]
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 PGD2 ethanolamide (HMDB0013629)

MOL for HMDB0013629 (PGD2 ethanolamide)

3D MOL for HMDB0013629 (PGD2 ethanolamide)

3D SDF for HMDB0013629 (PGD2 ethanolamide)

3D-SDF for HMDB0013629 (PGD2 ethanolamide)

PDB for HMDB0013629 (PGD2 ethanolamide)

3D PDB for HMDB0013629 (PGD2 ethanolamide)

SMILES for HMDB0013629 (PGD2 ethanolamide)

INCHI for HMDB0013629 (PGD2 ethanolamide)

Structure for HMDB0013629 (PGD2 ethanolamide)

3D Structure for HMDB0013629 (PGD2 ethanolamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra