Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2013-05-01 17:30:28 UTC

Update Date

2021-09-14 15:46:21 UTC

HMDB ID

HMDB0060054

Secondary Accession Numbers

HMDB60054

Metabolite Identification

Common Name

bicyclo-PGE2

Description

bicyclo Prostaglandin E2 (bicyclo-PGE2) is a stable breakdown product of PGE2 and 13,14-dihydro-15-keto PGE2. Bicyclo PGE2 is a stable, base-catalyzed transformation product of 13,14-dihydro-15-keto PGE2. 13,14-dihydro-15-keto PGE2 itself is a metabolite of PGE2 found in human plasma at a median level of 20-25 pg/ml. Due to the inherent instability of 13,14-dihydro-15-keto PGE2, it is advisable to quantify it as bicyclo PGE2 to estimate PGE2 biosynthesis or metabolism in vivo. (http://bioreagent.bertinpharma.com/)

Structure

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

HMDB0060054
     RDKit          3D
bicyclo-PGE2
 54 55  0  0  0  0  0  0  0  0999 V2000
   -6.8131    0.1951   -1.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0671   -0.7987   -0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8436   -0.1538    0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8843    0.3746   -0.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7131    0.9898   -0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7295    1.5328   -1.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7058    1.2565   -2.3151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7171    2.4818   -0.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4357    2.1215    0.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5971    0.6481    1.1098 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9600    0.1251    0.7890 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6914   -1.2567    0.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4375   -1.1860   -0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0779   -1.8410   -1.3772 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3675   -0.1149    0.2269 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4526   -0.6781    1.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4549   -1.4429    0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7404   -1.1940    0.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3766   -0.0729    0.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0681    0.8726    0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1411    0.2262   -0.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2501   -0.3496   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3592   -0.3255    1.2460 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2766   -0.9798   -0.6993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8978   -0.0973   -1.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4371    0.2381   -2.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7337    1.1974   -0.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7348   -1.1109    0.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7839   -1.7017   -1.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3968   -0.8293    0.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2625    0.7235    0.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6654   -0.3582   -1.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4475    1.2070   -1.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0805    1.8812    0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2388    3.4831   -0.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1785    2.5617   -1.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0365    2.7071    1.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6307    2.3690    1.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3815    0.4877    2.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5484    0.0777    1.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5105   -1.7720   -0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4818   -1.8819    1.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7679    0.5442   -0.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8114    0.1498    1.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8912   -1.3421    1.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0402   -2.3301   -0.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3309   -1.9011   -0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1032   -0.4396    1.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6548    0.5432    1.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    1.6773    0.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3247    1.2974   -0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7418   -0.5117   -1.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5884    1.0390   -1.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2359   -0.6165   -0.6255 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 11  5  1  0
 15 10  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  1
 11 40  1  1
 12 41  1  0
 12 42  1  0
 15 43  1  6
 16 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 24 54  1  0
M  END

bicyclo-PGE2
  Mrv0541 05011310302D          

 24 25  0  0  1  0            999 V2000
   -9.4930    6.8576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6860    7.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1339    6.4160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3270    6.5875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7749    5.9744    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -5.9680    6.1460    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5555    6.8604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7485    6.6889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1354    7.2409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6623    5.8684    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9478    5.4559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9478    4.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2333    4.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5188    4.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8044    4.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0899    4.6309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3754    4.2184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3390    4.6309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3754    3.3934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4159    5.5329    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6709    4.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4778    4.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0299    5.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8369    5.0183    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
  5  4  1  4  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 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
 17 19  2  0  0  0  0
 10 20  1  0  0  0  0
  6 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  5 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0060054

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCC1[C@H]2CC(=O)[C@H](C\C=C/CCCC(O)=O)[C@H]2CCC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O4/c1-2-3-8-16-17-13-19(22)15(14(17)11-12-18(16)21)9-6-4-5-7-10-20(23)24/h4,6,14-17H,2-3,5,7-13H2,1H3,(H,23,24)/b6-4-/t14-,15-,16?,17+/m1/s1

> <INCHI_KEY>
CGCZPIJMGKLVTQ-PAJBVNRRSA-N

> <FORMULA>
C20H30O4

> <MOLECULAR_WEIGHT>
334.4498

> <EXACT_MASS>
334.214409448

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.686304099937374

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5Z)-7-[(1R,3aS,7aS)-4-butyl-2,5-dioxo-octahydro-1H-inden-1-yl]hept-5-enoic acid

> <ALOGPS_LOGP>
4.18

> <JCHEM_LOGP>
4.268784614333334

> <ALOGPS_LOGS>
-4.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.583703032973766

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.254432173612556

> <JCHEM_PKA_STRONGEST_BASIC>
-7.121273154248659

> <JCHEM_POLAR_SURFACE_AREA>
71.44

> <JCHEM_REFRACTIVITY>
94.12479999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bicyclo-PGE2

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0060054
     RDKit          3D
bicyclo-PGE2
 54 55  0  0  0  0  0  0  0  0999 V2000
   -6.8131    0.1951   -1.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0671   -0.7987   -0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8436   -0.1538    0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8843    0.3746   -0.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7131    0.9898   -0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7295    1.5328   -1.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7058    1.2565   -2.3151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7171    2.4818   -0.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4357    2.1215    0.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5971    0.6481    1.1098 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9600    0.1251    0.7890 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6914   -1.2567    0.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4375   -1.1860   -0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0779   -1.8410   -1.3772 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3675   -0.1149    0.2269 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4526   -0.6781    1.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4549   -1.4429    0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7404   -1.1940    0.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3766   -0.0729    0.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0681    0.8726    0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1411    0.2262   -0.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2501   -0.3496   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3592   -0.3255    1.2460 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2766   -0.9798   -0.6993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8978   -0.0973   -1.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4371    0.2381   -2.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7337    1.1974   -0.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7348   -1.1109    0.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7839   -1.7017   -1.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3968   -0.8293    0.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2625    0.7235    0.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6654   -0.3582   -1.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4475    1.2070   -1.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0805    1.8812    0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2388    3.4831   -0.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1785    2.5617   -1.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0365    2.7071    1.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6307    2.3690    1.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3815    0.4877    2.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5484    0.0777    1.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5105   -1.7720   -0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4818   -1.8819    1.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7679    0.5442   -0.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8114    0.1498    1.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8912   -1.3421    1.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0402   -2.3301   -0.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3309   -1.9011   -0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1032   -0.4396    1.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6548    0.5432    1.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    1.6773    0.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3247    1.2974   -0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7418   -0.5117   -1.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5884    1.0390   -1.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2359   -0.6165   -0.6255 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 11  5  1  0
 15 10  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  1
 11 40  1  1
 12 41  1  0
 12 42  1  0
 15 43  1  6
 16 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 24 54  1  0
M  END

HEADER    PROTEIN                                 01-MAY-13   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: bicyclo-PGE2                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-MAY-13         0                                  
HETATM    1  C   UNK     0     -17.720  12.801   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -16.214  13.121   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -15.183  11.977   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.677  12.297   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -12.646  11.152   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -11.140  11.473   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -10.370  12.806   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.864  12.486   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -7.719  13.516   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -8.703  10.954   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.369  10.184   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -7.369   8.644   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.035   7.874   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.702   8.644   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.368   7.874   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.034   8.644   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.701   7.874   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.633   8.644   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -0.701   6.334   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0     -10.110  10.328   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -10.586   8.863   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -12.092   8.543   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -13.122   9.688   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0     -14.629   9.367   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   23                                                  
CONECT    6    5    7   20                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   20                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17                                                            
CONECT   20   10    6   21                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22    5   24                                                  
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0060054
HETATM    1  C1  UNL     1      -6.813   0.195  -1.268  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.067  -0.799  -0.419  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.844  -0.154   0.229  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.884   0.375  -0.819  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.713   0.990  -0.162  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.729   1.533  -1.141  1.00  0.00           C  
HETATM    7  O1  UNL     1      -1.706   1.256  -2.315  1.00  0.00           O  
HETATM    8  C7  UNL     1      -0.717   2.482  -0.596  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.436   2.121   0.845  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.597   0.648   1.110  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.960   0.125   0.789  1.00  0.00           C  
HETATM   12  C11 UNL     1      -1.691  -1.257   0.344  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.438  -1.186  -0.416  1.00  0.00           C  
HETATM   14  O2  UNL     1      -0.078  -1.841  -1.377  1.00  0.00           O  
HETATM   15  C13 UNL     1       0.367  -0.115   0.227  1.00  0.00           C  
HETATM   16  C14 UNL     1       1.453  -0.678   1.130  1.00  0.00           C  
HETATM   17  C15 UNL     1       2.455  -1.443   0.394  1.00  0.00           C  
HETATM   18  C16 UNL     1       3.740  -1.194   0.325  1.00  0.00           C  
HETATM   19  C17 UNL     1       4.377  -0.073   0.999  1.00  0.00           C  
HETATM   20  C18 UNL     1       5.068   0.873   0.031  1.00  0.00           C  
HETATM   21  C19 UNL     1       6.141   0.226  -0.774  1.00  0.00           C  
HETATM   22  C20 UNL     1       7.250  -0.350  -0.003  1.00  0.00           C  
HETATM   23  O3  UNL     1       7.359  -0.325   1.246  1.00  0.00           O  
HETATM   24  O4  UNL     1       8.277  -0.980  -0.699  1.00  0.00           O  
HETATM   25  H1  UNL     1      -7.898  -0.097  -1.351  1.00  0.00           H  
HETATM   26  H2  UNL     1      -6.437   0.238  -2.313  1.00  0.00           H  
HETATM   27  H3  UNL     1      -6.734   1.197  -0.841  1.00  0.00           H  
HETATM   28  H4  UNL     1      -6.735  -1.111   0.404  1.00  0.00           H  
HETATM   29  H5  UNL     1      -5.784  -1.702  -1.002  1.00  0.00           H  
HETATM   30  H6  UNL     1      -4.397  -0.829   0.955  1.00  0.00           H  
HETATM   31  H7  UNL     1      -5.262   0.724   0.804  1.00  0.00           H  
HETATM   32  H8  UNL     1      -3.665  -0.358  -1.601  1.00  0.00           H  
HETATM   33  H9  UNL     1      -4.448   1.207  -1.338  1.00  0.00           H  
HETATM   34  H10 UNL     1      -3.080   1.881   0.424  1.00  0.00           H  
HETATM   35  H11 UNL     1      -1.239   3.483  -0.560  1.00  0.00           H  
HETATM   36  H12 UNL     1       0.179   2.562  -1.215  1.00  0.00           H  
HETATM   37  H13 UNL     1      -1.037   2.707   1.559  1.00  0.00           H  
HETATM   38  H14 UNL     1       0.631   2.369   1.034  1.00  0.00           H  
HETATM   39  H15 UNL     1      -0.382   0.488   2.184  1.00  0.00           H  
HETATM   40  H16 UNL     1      -2.548   0.078   1.741  1.00  0.00           H  
HETATM   41  H17 UNL     1      -2.510  -1.772  -0.179  1.00  0.00           H  
HETATM   42  H18 UNL     1      -1.482  -1.882   1.261  1.00  0.00           H  
HETATM   43  H19 UNL     1       0.768   0.544  -0.560  1.00  0.00           H  
HETATM   44  H20 UNL     1       1.811   0.150   1.731  1.00  0.00           H  
HETATM   45  H21 UNL     1       0.891  -1.342   1.865  1.00  0.00           H  
HETATM   46  H22 UNL     1       2.040  -2.330  -0.157  1.00  0.00           H  
HETATM   47  H23 UNL     1       4.331  -1.901  -0.291  1.00  0.00           H  
HETATM   48  H24 UNL     1       5.103  -0.440   1.761  1.00  0.00           H  
HETATM   49  H25 UNL     1       3.655   0.543   1.548  1.00  0.00           H  
HETATM   50  H26 UNL     1       5.524   1.677   0.644  1.00  0.00           H  
HETATM   51  H27 UNL     1       4.325   1.297  -0.643  1.00  0.00           H  
HETATM   52  H28 UNL     1       5.742  -0.512  -1.503  1.00  0.00           H  
HETATM   53  H29 UNL     1       6.588   1.039  -1.414  1.00  0.00           H  
HETATM   54  H30 UNL     1       9.236  -0.616  -0.626  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3   28   29
CONECT    3    4   30   31
CONECT    4    5   32   33
CONECT    5    6   11   34
CONECT    6    7    7    8
CONECT    8    9   35   36
CONECT    9   10   37   38
CONECT   10   11   15   39
CONECT   11   12   40
CONECT   12   13   41   42
CONECT   13   14   14   15
CONECT   15   16   43
CONECT   16   17   44   45
CONECT   17   18   18   46
CONECT   18   19   47
CONECT   19   20   48   49
CONECT   20   21   50   51
CONECT   21   22   52   53
CONECT   22   23   23   24
CONECT   24   54
END

HMDB0060054
     RDKit          3D
bicyclo-PGE2
 54 55  0  0  0  0  0  0  0  0999 V2000
   -6.8131    0.1951   -1.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0671   -0.7987   -0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8436   -0.1538    0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8843    0.3746   -0.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7131    0.9898   -0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7295    1.5328   -1.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7058    1.2565   -2.3151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7171    2.4818   -0.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4357    2.1215    0.8453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5971    0.6481    1.1098 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9600    0.1251    0.7890 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6914   -1.2567    0.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4375   -1.1860   -0.4156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0779   -1.8410   -1.3772 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3675   -0.1149    0.2269 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4526   -0.6781    1.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4549   -1.4429    0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7404   -1.1940    0.3246 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3766   -0.0729    0.9988 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0681    0.8726    0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1411    0.2262   -0.7744 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2501   -0.3496   -0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3592   -0.3255    1.2460 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2766   -0.9798   -0.6993 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8978   -0.0973   -1.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4371    0.2381   -2.3128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7337    1.1974   -0.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7348   -1.1109    0.4044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7839   -1.7017   -1.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3968   -0.8293    0.9549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2625    0.7235    0.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6654   -0.3582   -1.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4475    1.2070   -1.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0805    1.8812    0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2388    3.4831   -0.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1785    2.5617   -1.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0365    2.7071    1.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6307    2.3690    1.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3815    0.4877    2.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5484    0.0777    1.7413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5105   -1.7720   -0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4818   -1.8819    1.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7679    0.5442   -0.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8114    0.1498    1.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8912   -1.3421    1.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0402   -2.3301   -0.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3309   -1.9011   -0.2907 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1032   -0.4396    1.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6548    0.5432    1.5482 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    1.6773    0.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3247    1.2974   -0.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7418   -0.5117   -1.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5884    1.0390   -1.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2359   -0.6165   -0.6255 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  2  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 11  5  1  0
 15 10  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  4 33  1  0
  5 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  1
 11 40  1  1
 12 41  1  0
 12 42  1  0
 15 43  1  6
 16 44  1  0
 16 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 19 49  1  0
 20 50  1  0
 20 51  1  0
 21 52  1  0
 21 53  1  0
 24 54  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₃₀O₄

Average Molecular Weight

334.4498

Monoisotopic Molecular Weight

334.214409448

IUPAC Name

(5Z)-7-[(1R,3aS,7aS)-4-butyl-2,5-dioxo-octahydro-1H-inden-1-yl]hept-5-enoic acid

Traditional Name

bicyclo-PGE2

CAS Registry Number

Not Available

SMILES

CCCCC1[C@H]2CC(=O)[C@H](C\C=C/CCCC(O)=O)[C@H]2CCC1=O

InChI Identifier

InChI=1S/C20H30O4/c1-2-3-8-16-17-13-19(22)15(14(17)11-12-18(16)21)9-6-4-5-7-10-20(23)24/h4,6,14-17H,2-3,5,7-13H2,1H3,(H,23,24)/b6-4-/t14-,15-,16?,17+/m1/s1

InChI Key

CGCZPIJMGKLVTQ-PAJBVNRRSA-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
Medium-chain fatty acid
Fatty acid
Unsaturated fatty acid
Cyclic ketone
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Prostaglandins (LMFA03010034 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 20671299)

Cellular substructure

Membrane (HMDB: HMDB0060054)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

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	0.029 g/L	ALOGPS
logP	4.18	ALOGPS
logP	4.27	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	4.25	ChemAxon
pKa (Strongest Basic)	-7.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	71.44 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	94.12 m³·mol⁻¹	ChemAxon
Polarizability	38.69 Å³	ChemAxon
Number of Rings	2	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]+	181.423	31661259
DarkChem	[M-H]-	180.107	31661259
DeepCCS	[M+H]+	193.639	30932474
DeepCCS	[M-H]-	190.714	30932474
DeepCCS	[M-2H]-	225.573	30932474
DeepCCS	[M+Na]+	201.65	30932474
AllCCS	[M+H]+	186.0	32859911
AllCCS	[M+H-H2O]+	183.2	32859911
AllCCS	[M+NH4]+	188.6	32859911
AllCCS	[M+Na]+	189.3	32859911
AllCCS	[M-H]-	189.1	32859911
AllCCS	[M+Na-2H]-	190.0	32859911
AllCCS	[M+HCOO]-	191.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
bicyclo-PGE2	CCCCC1[C@H]2CC(=O)[C@H](C\C=C/CCCC(O)=O)[C@H]2CCC1=O	4064.3	Standard polar	33892256
bicyclo-PGE2	CCCCC1[C@H]2CC(=O)[C@H](C\C=C/CCCC(O)=O)[C@H]2CCC1=O	2709.7	Standard non polar	33892256
bicyclo-PGE2	CCCCC1[C@H]2CC(=O)[C@H](C\C=C/CCCC(O)=O)[C@H]2CCC1=O	2631.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
bicyclo-PGE2,1TMS,isomer #1	CCCCC1C(=O)CC[C@H]2[C@@H]1CC(=O)[C@@H]2C/C=C\CCCC(=O)O[Si](C)(C)C	2763.2	Semi standard non polar	33892256
bicyclo-PGE2,1TMS,isomer #2	CCCCC1C(=O)CC[C@@H]2C(C/C=C\CCCC(=O)O)=C(O[Si](C)(C)C)C[C@H]12	2793.9	Semi standard non polar	33892256
bicyclo-PGE2,1TMS,isomer #3	CCCCC1=C(O[Si](C)(C)C)CC[C@H]2[C@@H]1CC(=O)[C@@H]2C/C=C\CCCC(=O)O	2747.0	Semi standard non polar	33892256
bicyclo-PGE2,1TMS,isomer #4	CCCCC1C(=O)CC[C@@H]2[C@@H](C/C=C\CCCC(=O)O)C(O[Si](C)(C)C)=C[C@H]12	2748.4	Semi standard non polar	33892256
bicyclo-PGE2,1TMS,isomer #5	CCCCC1C(O[Si](C)(C)C)=CC[C@H]2[C@@H]1CC(=O)[C@@H]2C/C=C\CCCC(=O)O	2752.3	Semi standard non polar	33892256
bicyclo-PGE2,2TMS,isomer #1	CCCCC1=C(O[Si](C)(C)C)CC[C@H]2[C@@H]1CC(=O)[C@@H]2C/C=C\CCCC(=O)O[Si](C)(C)C	2704.5	Semi standard non polar	33892256
bicyclo-PGE2,2TMS,isomer #1	CCCCC1=C(O[Si](C)(C)C)CC[C@H]2[C@@H]1CC(=O)[C@@H]2C/C=C\CCCC(=O)O[Si](C)(C)C	2838.0	Standard non polar	33892256
bicyclo-PGE2,2TMS,isomer #1	CCCCC1=C(O[Si](C)(C)C)CC[C@H]2[C@@H]1CC(=O)[C@@H]2C/C=C\CCCC(=O)O[Si](C)(C)C	3130.8	Standard polar	33892256
bicyclo-PGE2,2TMS,isomer #2	CCCCC1C(=O)CC[C@@H]2C(C/C=C\CCCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@H]12	2745.8	Semi standard non polar	33892256
bicyclo-PGE2,2TMS,isomer #2	CCCCC1C(=O)CC[C@@H]2C(C/C=C\CCCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@H]12	2807.7	Standard non polar	33892256
bicyclo-PGE2,2TMS,isomer #2	CCCCC1C(=O)CC[C@@H]2C(C/C=C\CCCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@H]12	3158.4	Standard polar	33892256
bicyclo-PGE2,2TMS,isomer #3	CCCCC1C(O[Si](C)(C)C)=CC[C@H]2[C@@H]1CC(=O)[C@@H]2C/C=C\CCCC(=O)O[Si](C)(C)C	2712.3	Semi standard non polar	33892256
bicyclo-PGE2,2TMS,isomer #3	CCCCC1C(O[Si](C)(C)C)=CC[C@H]2[C@@H]1CC(=O)[C@@H]2C/C=C\CCCC(=O)O[Si](C)(C)C	2753.0	Standard non polar	33892256
bicyclo-PGE2,2TMS,isomer #3	CCCCC1C(O[Si](C)(C)C)=CC[C@H]2[C@@H]1CC(=O)[C@@H]2C/C=C\CCCC(=O)O[Si](C)(C)C	3160.5	Standard polar	33892256
bicyclo-PGE2,2TMS,isomer #4	CCCCC1C(=O)CC[C@@H]2[C@@H](C/C=C\CCCC(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C[C@H]12	2694.2	Semi standard non polar	33892256
bicyclo-PGE2,2TMS,isomer #4	CCCCC1C(=O)CC[C@@H]2[C@@H](C/C=C\CCCC(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C[C@H]12	2808.2	Standard non polar	33892256
bicyclo-PGE2,2TMS,isomer #4	CCCCC1C(=O)CC[C@@H]2[C@@H](C/C=C\CCCC(=O)O[Si](C)(C)C)C(O[Si](C)(C)C)=C[C@H]12	3221.2	Standard polar	33892256
bicyclo-PGE2,2TMS,isomer #5	CCCCC1=C(O[Si](C)(C)C)CC[C@@H]2C(C/C=C\CCCC(=O)O)=C(O[Si](C)(C)C)C[C@H]12	2760.3	Semi standard non polar	33892256
bicyclo-PGE2,2TMS,isomer #5	CCCCC1=C(O[Si](C)(C)C)CC[C@@H]2C(C/C=C\CCCC(=O)O)=C(O[Si](C)(C)C)C[C@H]12	2786.9	Standard non polar	33892256
bicyclo-PGE2,2TMS,isomer #5	CCCCC1=C(O[Si](C)(C)C)CC[C@@H]2C(C/C=C\CCCC(=O)O)=C(O[Si](C)(C)C)C[C@H]12	3320.2	Standard polar	33892256
bicyclo-PGE2,2TMS,isomer #6	CCCCC1C(O[Si](C)(C)C)=CC[C@@H]2C(C/C=C\CCCC(=O)O)=C(O[Si](C)(C)C)C[C@H]12	2741.6	Semi standard non polar	33892256
bicyclo-PGE2,2TMS,isomer #6	CCCCC1C(O[Si](C)(C)C)=CC[C@@H]2C(C/C=C\CCCC(=O)O)=C(O[Si](C)(C)C)C[C@H]12	2735.4	Standard non polar	33892256
bicyclo-PGE2,2TMS,isomer #6	CCCCC1C(O[Si](C)(C)C)=CC[C@@H]2C(C/C=C\CCCC(=O)O)=C(O[Si](C)(C)C)C[C@H]12	3348.1	Standard polar	33892256
bicyclo-PGE2,2TMS,isomer #7	CCCCC1=C(O[Si](C)(C)C)CC[C@H]2[C@@H]1C=C(O[Si](C)(C)C)[C@@H]2C/C=C\CCCC(=O)O	2677.5	Semi standard non polar	33892256
bicyclo-PGE2,2TMS,isomer #7	CCCCC1=C(O[Si](C)(C)C)CC[C@H]2[C@@H]1C=C(O[Si](C)(C)C)[C@@H]2C/C=C\CCCC(=O)O	2793.0	Standard non polar	33892256
bicyclo-PGE2,2TMS,isomer #7	CCCCC1=C(O[Si](C)(C)C)CC[C@H]2[C@@H]1C=C(O[Si](C)(C)C)[C@@H]2C/C=C\CCCC(=O)O	3368.4	Standard polar	33892256
bicyclo-PGE2,2TMS,isomer #8	CCCCC1C(O[Si](C)(C)C)=CC[C@H]2[C@@H]1C=C(O[Si](C)(C)C)[C@@H]2C/C=C\CCCC(=O)O	2684.8	Semi standard non polar	33892256
bicyclo-PGE2,2TMS,isomer #8	CCCCC1C(O[Si](C)(C)C)=CC[C@H]2[C@@H]1C=C(O[Si](C)(C)C)[C@@H]2C/C=C\CCCC(=O)O	2738.9	Standard non polar	33892256
bicyclo-PGE2,2TMS,isomer #8	CCCCC1C(O[Si](C)(C)C)=CC[C@H]2[C@@H]1C=C(O[Si](C)(C)C)[C@@H]2C/C=C\CCCC(=O)O	3379.2	Standard polar	33892256
bicyclo-PGE2,3TMS,isomer #1	CCCCC1=C(O[Si](C)(C)C)CC[C@@H]2C(C/C=C\CCCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@H]12	2727.5	Semi standard non polar	33892256
bicyclo-PGE2,3TMS,isomer #1	CCCCC1=C(O[Si](C)(C)C)CC[C@@H]2C(C/C=C\CCCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@H]12	2880.5	Standard non polar	33892256
bicyclo-PGE2,3TMS,isomer #1	CCCCC1=C(O[Si](C)(C)C)CC[C@@H]2C(C/C=C\CCCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@H]12	3000.6	Standard polar	33892256
bicyclo-PGE2,3TMS,isomer #2	CCCCC1=C(O[Si](C)(C)C)CC[C@H]2[C@@H]1C=C(O[Si](C)(C)C)[C@@H]2C/C=C\CCCC(=O)O[Si](C)(C)C	2676.6	Semi standard non polar	33892256
bicyclo-PGE2,3TMS,isomer #2	CCCCC1=C(O[Si](C)(C)C)CC[C@H]2[C@@H]1C=C(O[Si](C)(C)C)[C@@H]2C/C=C\CCCC(=O)O[Si](C)(C)C	2869.6	Standard non polar	33892256
bicyclo-PGE2,3TMS,isomer #2	CCCCC1=C(O[Si](C)(C)C)CC[C@H]2[C@@H]1C=C(O[Si](C)(C)C)[C@@H]2C/C=C\CCCC(=O)O[Si](C)(C)C	3074.9	Standard polar	33892256
bicyclo-PGE2,3TMS,isomer #3	CCCCC1C(O[Si](C)(C)C)=CC[C@@H]2C(C/C=C\CCCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@H]12	2740.8	Semi standard non polar	33892256
bicyclo-PGE2,3TMS,isomer #3	CCCCC1C(O[Si](C)(C)C)=CC[C@@H]2C(C/C=C\CCCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@H]12	2816.9	Standard non polar	33892256
bicyclo-PGE2,3TMS,isomer #3	CCCCC1C(O[Si](C)(C)C)=CC[C@@H]2C(C/C=C\CCCC(=O)O[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@H]12	3032.0	Standard polar	33892256
bicyclo-PGE2,3TMS,isomer #4	CCCCC1C(O[Si](C)(C)C)=CC[C@H]2[C@@H]1C=C(O[Si](C)(C)C)[C@@H]2C/C=C\CCCC(=O)O[Si](C)(C)C	2700.9	Semi standard non polar	33892256
bicyclo-PGE2,3TMS,isomer #4	CCCCC1C(O[Si](C)(C)C)=CC[C@H]2[C@@H]1C=C(O[Si](C)(C)C)[C@@H]2C/C=C\CCCC(=O)O[Si](C)(C)C	2799.4	Standard non polar	33892256
bicyclo-PGE2,3TMS,isomer #4	CCCCC1C(O[Si](C)(C)C)=CC[C@H]2[C@@H]1C=C(O[Si](C)(C)C)[C@@H]2C/C=C\CCCC(=O)O[Si](C)(C)C	3083.9	Standard polar	33892256
bicyclo-PGE2,1TBDMS,isomer #1	CCCCC1C(=O)CC[C@H]2[C@@H]1CC(=O)[C@@H]2C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C	3037.0	Semi standard non polar	33892256
bicyclo-PGE2,1TBDMS,isomer #2	CCCCC1C(=O)CC[C@@H]2C(C/C=C\CCCC(=O)O)=C(O[Si](C)(C)C(C)(C)C)C[C@H]12	3052.3	Semi standard non polar	33892256
bicyclo-PGE2,1TBDMS,isomer #3	CCCCC1=C(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]1CC(=O)[C@@H]2C/C=C\CCCC(=O)O	2980.0	Semi standard non polar	33892256
bicyclo-PGE2,1TBDMS,isomer #4	CCCCC1C(=O)CC[C@@H]2[C@@H](C/C=C\CCCC(=O)O)C(O[Si](C)(C)C(C)(C)C)=C[C@H]12	2980.2	Semi standard non polar	33892256
bicyclo-PGE2,1TBDMS,isomer #5	CCCCC1C(O[Si](C)(C)C(C)(C)C)=CC[C@H]2[C@@H]1CC(=O)[C@@H]2C/C=C\CCCC(=O)O	3004.8	Semi standard non polar	33892256
bicyclo-PGE2,2TBDMS,isomer #1	CCCCC1=C(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]1CC(=O)[C@@H]2C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C	3203.6	Semi standard non polar	33892256
bicyclo-PGE2,2TBDMS,isomer #1	CCCCC1=C(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]1CC(=O)[C@@H]2C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C	3228.5	Standard non polar	33892256
bicyclo-PGE2,2TBDMS,isomer #1	CCCCC1=C(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]1CC(=O)[C@@H]2C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C	3292.8	Standard polar	33892256
bicyclo-PGE2,2TBDMS,isomer #2	CCCCC1C(=O)CC[C@@H]2C(C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C[C@H]12	3269.0	Semi standard non polar	33892256
bicyclo-PGE2,2TBDMS,isomer #2	CCCCC1C(=O)CC[C@@H]2C(C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C[C@H]12	3222.0	Standard non polar	33892256
bicyclo-PGE2,2TBDMS,isomer #2	CCCCC1C(=O)CC[C@@H]2C(C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C[C@H]12	3304.3	Standard polar	33892256
bicyclo-PGE2,2TBDMS,isomer #3	CCCCC1C(O[Si](C)(C)C(C)(C)C)=CC[C@H]2[C@@H]1CC(=O)[C@@H]2C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C	3221.0	Semi standard non polar	33892256
bicyclo-PGE2,2TBDMS,isomer #3	CCCCC1C(O[Si](C)(C)C(C)(C)C)=CC[C@H]2[C@@H]1CC(=O)[C@@H]2C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C	3058.9	Standard non polar	33892256
bicyclo-PGE2,2TBDMS,isomer #3	CCCCC1C(O[Si](C)(C)C(C)(C)C)=CC[C@H]2[C@@H]1CC(=O)[C@@H]2C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C	3287.3	Standard polar	33892256
bicyclo-PGE2,2TBDMS,isomer #4	CCCCC1C(=O)CC[C@@H]2[C@@H](C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C[C@H]12	3179.3	Semi standard non polar	33892256
bicyclo-PGE2,2TBDMS,isomer #4	CCCCC1C(=O)CC[C@@H]2[C@@H](C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C[C@H]12	3117.3	Standard non polar	33892256
bicyclo-PGE2,2TBDMS,isomer #4	CCCCC1C(=O)CC[C@@H]2[C@@H](C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)=C[C@H]12	3333.1	Standard polar	33892256
bicyclo-PGE2,2TBDMS,isomer #5	CCCCC1=C(O[Si](C)(C)C(C)(C)C)CC[C@@H]2C(C/C=C\CCCC(=O)O)=C(O[Si](C)(C)C(C)(C)C)C[C@H]12	3213.8	Semi standard non polar	33892256
bicyclo-PGE2,2TBDMS,isomer #5	CCCCC1=C(O[Si](C)(C)C(C)(C)C)CC[C@@H]2C(C/C=C\CCCC(=O)O)=C(O[Si](C)(C)C(C)(C)C)C[C@H]12	3140.4	Standard non polar	33892256
bicyclo-PGE2,2TBDMS,isomer #5	CCCCC1=C(O[Si](C)(C)C(C)(C)C)CC[C@@H]2C(C/C=C\CCCC(=O)O)=C(O[Si](C)(C)C(C)(C)C)C[C@H]12	3453.8	Standard polar	33892256
bicyclo-PGE2,2TBDMS,isomer #6	CCCCC1C(O[Si](C)(C)C(C)(C)C)=CC[C@@H]2C(C/C=C\CCCC(=O)O)=C(O[Si](C)(C)C(C)(C)C)C[C@H]12	3221.0	Semi standard non polar	33892256
bicyclo-PGE2,2TBDMS,isomer #6	CCCCC1C(O[Si](C)(C)C(C)(C)C)=CC[C@@H]2C(C/C=C\CCCC(=O)O)=C(O[Si](C)(C)C(C)(C)C)C[C@H]12	3002.0	Standard non polar	33892256
bicyclo-PGE2,2TBDMS,isomer #6	CCCCC1C(O[Si](C)(C)C(C)(C)C)=CC[C@@H]2C(C/C=C\CCCC(=O)O)=C(O[Si](C)(C)C(C)(C)C)C[C@H]12	3462.6	Standard polar	33892256
bicyclo-PGE2,2TBDMS,isomer #7	CCCCC1=C(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]1C=C(O[Si](C)(C)C(C)(C)C)[C@@H]2C/C=C\CCCC(=O)O	3117.3	Semi standard non polar	33892256
bicyclo-PGE2,2TBDMS,isomer #7	CCCCC1=C(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]1C=C(O[Si](C)(C)C(C)(C)C)[C@@H]2C/C=C\CCCC(=O)O	3059.6	Standard non polar	33892256
bicyclo-PGE2,2TBDMS,isomer #7	CCCCC1=C(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]1C=C(O[Si](C)(C)C(C)(C)C)[C@@H]2C/C=C\CCCC(=O)O	3485.3	Standard polar	33892256
bicyclo-PGE2,2TBDMS,isomer #8	CCCCC1C(O[Si](C)(C)C(C)(C)C)=CC[C@H]2[C@@H]1C=C(O[Si](C)(C)C(C)(C)C)[C@@H]2C/C=C\CCCC(=O)O	3146.7	Semi standard non polar	33892256
bicyclo-PGE2,2TBDMS,isomer #8	CCCCC1C(O[Si](C)(C)C(C)(C)C)=CC[C@H]2[C@@H]1C=C(O[Si](C)(C)C(C)(C)C)[C@@H]2C/C=C\CCCC(=O)O	2950.1	Standard non polar	33892256
bicyclo-PGE2,2TBDMS,isomer #8	CCCCC1C(O[Si](C)(C)C(C)(C)C)=CC[C@H]2[C@@H]1C=C(O[Si](C)(C)C(C)(C)C)[C@@H]2C/C=C\CCCC(=O)O	3482.0	Standard polar	33892256
bicyclo-PGE2,3TBDMS,isomer #1	CCCCC1=C(O[Si](C)(C)C(C)(C)C)CC[C@@H]2C(C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C[C@H]12	3425.2	Semi standard non polar	33892256
bicyclo-PGE2,3TBDMS,isomer #1	CCCCC1=C(O[Si](C)(C)C(C)(C)C)CC[C@@H]2C(C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C[C@H]12	3379.4	Standard non polar	33892256
bicyclo-PGE2,3TBDMS,isomer #1	CCCCC1=C(O[Si](C)(C)C(C)(C)C)CC[C@@H]2C(C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C[C@H]12	3243.1	Standard polar	33892256
bicyclo-PGE2,3TBDMS,isomer #2	CCCCC1=C(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]1C=C(O[Si](C)(C)C(C)(C)C)[C@@H]2C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C	3335.6	Semi standard non polar	33892256
bicyclo-PGE2,3TBDMS,isomer #2	CCCCC1=C(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]1C=C(O[Si](C)(C)C(C)(C)C)[C@@H]2C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C	3253.1	Standard non polar	33892256
bicyclo-PGE2,3TBDMS,isomer #2	CCCCC1=C(O[Si](C)(C)C(C)(C)C)CC[C@H]2[C@@H]1C=C(O[Si](C)(C)C(C)(C)C)[C@@H]2C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C	3268.8	Standard polar	33892256
bicyclo-PGE2,3TBDMS,isomer #3	CCCCC1C(O[Si](C)(C)C(C)(C)C)=CC[C@@H]2C(C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C[C@H]12	3453.8	Semi standard non polar	33892256
bicyclo-PGE2,3TBDMS,isomer #3	CCCCC1C(O[Si](C)(C)C(C)(C)C)=CC[C@@H]2C(C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C[C@H]12	3214.0	Standard non polar	33892256
bicyclo-PGE2,3TBDMS,isomer #3	CCCCC1C(O[Si](C)(C)C(C)(C)C)=CC[C@@H]2C(C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C)=C(O[Si](C)(C)C(C)(C)C)C[C@H]12	3231.2	Standard polar	33892256
bicyclo-PGE2,3TBDMS,isomer #4	CCCCC1C(O[Si](C)(C)C(C)(C)C)=CC[C@H]2[C@@H]1C=C(O[Si](C)(C)C(C)(C)C)[C@@H]2C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C	3387.0	Semi standard non polar	33892256
bicyclo-PGE2,3TBDMS,isomer #4	CCCCC1C(O[Si](C)(C)C(C)(C)C)=CC[C@H]2[C@@H]1C=C(O[Si](C)(C)C(C)(C)C)[C@@H]2C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C	3142.0	Standard non polar	33892256
bicyclo-PGE2,3TBDMS,isomer #4	CCCCC1C(O[Si](C)(C)C(C)(C)C)=CC[C@H]2[C@@H]1C=C(O[Si](C)(C)C(C)(C)C)[C@@H]2C/C=C\CCCC(=O)O[Si](C)(C)C(C)(C)C	3251.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - bicyclo-PGE2 GC-MS (Non-derivatized) - 70eV, Positive	splash10-052f-2392000000-430ba221c45d5fafc62a	2017-09-20	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - bicyclo-PGE2 GC-MS (1 TMS) - 70eV, Positive	splash10-03kc-6449000000-3a3e981f4f5fc8a33030	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - bicyclo-PGE2 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 - bicyclo-PGE2 10V, Positive-QTOF	splash10-014r-0059000000-5b89af0a6089b2daa8dd	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - bicyclo-PGE2 20V, Positive-QTOF	splash10-014r-4293000000-9cc24dae909f9379c376	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - bicyclo-PGE2 40V, Positive-QTOF	splash10-01bl-9030000000-60014eac3066b0520673	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - bicyclo-PGE2 10V, Negative-QTOF	splash10-001i-0019000000-479e0aafc7ea24f0062e	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - bicyclo-PGE2 20V, Negative-QTOF	splash10-00m0-1049000000-489bba9dc551c7c41f03	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - bicyclo-PGE2 40V, Negative-QTOF	splash10-0a4i-9261000000-e29db6fede40d8a03c6d	2017-10-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - bicyclo-PGE2 10V, Positive-QTOF	splash10-00kb-0095000000-823cc55e055709107a0d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - bicyclo-PGE2 20V, Positive-QTOF	splash10-00mk-1193000000-240e2d625ce2f46c6287	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - bicyclo-PGE2 40V, Positive-QTOF	splash10-00lu-9500000000-47ccf3ac55ba939078f5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - bicyclo-PGE2 10V, Negative-QTOF	splash10-001i-0009000000-dee29a4ccbc66c032d50	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - bicyclo-PGE2 20V, Negative-QTOF	splash10-001i-0029000000-cc2a67846ca552b3fc3f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - bicyclo-PGE2 40V, Negative-QTOF	splash10-000l-2492000000-96a4b066a987491a3987	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane (predicted from logP)

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	0.000039 +/- 0.000002 uM	Adult (>18 years old)	Both	Normal	20671299	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

Not Available

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

5283043

PDB ID

Not Available

ChEBI ID

89568

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

Quehenberger O, Armando AM, Brown AH, Milne SB, Myers DS, Merrill AH, Bandyopadhyay S, Jones KN, Kelly S, Shaner RL, Sullards CM, Wang E, Murphy RC, Barkley RM, Leiker TJ, Raetz CR, Guan Z, Laird GM, Six DA, Russell DW, McDonald JG, Subramaniam S, Fahy E, Dennis EA: Lipidomics reveals a remarkable diversity of lipids in human plasma. J Lipid Res. 2010 Nov;51(11):3299-305. doi: 10.1194/jlr.M009449. Epub 2010 Jul 29. [PubMed:20671299 ]
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 bicyclo-PGE2 (HMDB0060054)

MOL for HMDB0060054 (bicyclo-PGE2)

3D MOL for HMDB0060054 (bicyclo-PGE2)

3D SDF for HMDB0060054 (bicyclo-PGE2)

3D-SDF for HMDB0060054 (bicyclo-PGE2)

PDB for HMDB0060054 (bicyclo-PGE2)

3D PDB for HMDB0060054 (bicyclo-PGE2)

SMILES for HMDB0060054 (bicyclo-PGE2)

INCHI for HMDB0060054 (bicyclo-PGE2)

Structure for HMDB0060054 (bicyclo-PGE2)

3D Structure for HMDB0060054 (bicyclo-PGE2)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra