NP-MRD: Showing NP-Card for 15-Keto-prostaglandin E2 (NP0087031)

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Record Information

Version

2.0

Created at

2022-05-11 16:37:55 UTC

Updated at

2022-05-11 16:37:55 UTC

NP-MRD ID

NP0087031

Secondary Accession Numbers

None

Natural Product Identification

Common Name

15-Keto-prostaglandin E2

Description

15-Keto-prostaglandin E2 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. 15-Keto-prostaglandin E2 is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652305221921012D          

 28 28  0  0  1  0            999 V2000
   -0.5662    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1483    6.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8628    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6332    8.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0201    8.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5772    6.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4617    7.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1916    9.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2917    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    6.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5785   10.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7206    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4351    6.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0428    4.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062    6.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9033    5.9808    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1496    5.6452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4553    5.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2358    4.8247    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7501   10.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062    6.8827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2758    5.4539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6227    4.2727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1370   11.4168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5347   11.1197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7001    6.1943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1928    6.4691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4656    5.1204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
  7 10  1  4  0  0  0
 11  8  1  0  0  0  0
 13 12  2  0  0  0  0
 15  9  1  0  0  0  0
 12 15  1  4  0  0  0
 16 10  1  1  0  0  0
 17 13  1  6  0  0  0
 17 16  1  0  0  0  0
 18 14  1  0  0  0  0
 18 16  1  0  0  0  0
 19 14  1  0  0  0  0
 19 17  1  0  0  0  0
 20 11  1  0  0  0  0
 21 15  2  0  0  0  0
 22 18  2  0  0  0  0
 19 23  1  1  0  0  0
 24 20  2  0  0  0  0
 25 20  1  0  0  0  0
 16 26  1  6  0  0  0
 17 27  1  1  0  0  0
 19 28  1  6  0  0  0
M  END

     RDKit          3D

 55 55  0  0  0  0  0  0  0  0999 V2000
    6.6270   -1.0951    1.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1230   -0.9291    1.7671 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6389   -1.5088    0.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3133   -0.7172   -0.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9763    0.7207   -0.6219 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5154    0.9416   -0.7658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0006    2.0076   -0.2980 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020   -0.0404   -1.4277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4152    0.0803   -1.5811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5034    1.1557   -1.1604 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1248    1.7016   -2.4320 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5549    2.9984   -2.3375 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2161    0.7322   -2.7630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1496   -0.3281   -1.6866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4252   -1.4615   -1.8826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6919    0.4199   -0.5049 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6564    1.3586    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8684    0.7592    0.6064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1194   -0.5101    0.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4169   -1.0224    1.2566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3039    0.0945    1.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5953   -0.4312    2.2523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3877   -1.2382    1.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4490   -1.7567    1.7979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1203   -1.4971    0.0068 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1443   -0.1392    1.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9524   -1.3879    2.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9644   -1.9055    1.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7857    0.1047    1.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7013   -1.5670    2.5828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5416   -1.4554    0.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9590   -2.5696    0.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4409   -0.7738   -0.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0643   -1.1837   -1.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4995    1.2413   -1.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3626    1.2453    0.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1709   -0.9614   -1.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9612   -0.8020   -2.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8908    1.9095   -0.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6623    1.7039   -3.2482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0324    3.4997   -1.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1919    1.2392   -2.6473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0437    0.3216   -3.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2308   -0.2147    0.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8750    2.2445   -0.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1538    1.8707    0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6628    1.4457    0.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4416   -1.3072    0.3988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2260   -1.6587    2.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8759   -1.6650    0.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5326    0.7745    0.8177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8101    0.6913    2.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2152    0.4392    2.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3382   -1.0212    3.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2063   -0.8763   -0.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 25  1  0
 23 24  2  0
 16 10  1  0
 10  9  1  0
  9  8  2  0
  8  6  1  0
  6  7  2  0
  6  5  1  0
  5  4  1  0
  4  3  1  0
  3  2  1  0
  2  1  1  0
 10 11  1  0
 11 40  1  6
 12 41  1  0
 13 42  1  0
 13 43  1  0
 16 44  1  1
 17 45  1  0
 17 46  1  0
 18 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  0
 21 52  1  0
 22 53  1  0
 22 54  1  0
 25 55  1  0
 10 39  1  1
  9 38  1  0
  8 37  1  0
  5 35  1  0
  5 36  1  0
  4 33  1  0
  4 34  1  0
  3 31  1  0
  3 32  1  0
  2 29  1  0
  2 30  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
M  END


  Mrv1652305221921012D          

 28 28  0  0  1  0            999 V2000
   -0.5662    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1483    6.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8628    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6332    8.1467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0201    8.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5772    6.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4617    7.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1916    9.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2917    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0748    6.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5785   10.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7206    5.6452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4351    6.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0428    4.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062    6.0577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9033    5.9808    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1496    5.6452    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4553    5.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2358    4.8247    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7501   10.8648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0062    6.8827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2758    5.4539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6227    4.2727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1370   11.4168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5347   11.1197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7001    6.1943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1928    6.4691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4656    5.1204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
  7 10  1  4  0  0  0
 11  8  1  0  0  0  0
 13 12  2  0  0  0  0
 15  9  1  0  0  0  0
 12 15  1  4  0  0  0
 16 10  1  1  0  0  0
 17 13  1  6  0  0  0
 17 16  1  0  0  0  0
 18 14  1  0  0  0  0
 18 16  1  0  0  0  0
 19 14  1  0  0  0  0
 19 17  1  0  0  0  0
 20 11  1  0  0  0  0
 21 15  2  0  0  0  0
 22 18  2  0  0  0  0
 19 23  1  1  0  0  0
 24 20  2  0  0  0  0
 25 20  1  0  0  0  0
 16 26  1  6  0  0  0
 17 27  1  1  0  0  0
 19 28  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0087031

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(O)CC(=O)[C@]([H])(CC=CCCCC(O)=O)[C@@]1([H])C=CC(=O)CCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-17,19,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/t16-,17-,19-/m1/s1

> <INCHI_KEY>
YRTJDWROBKPZNV-ZHALLVOQSA-N

> <FORMULA>
C20H30O5

> <MOLECULAR_WEIGHT>
350.4492

> <EXACT_MASS>
350.20932407

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
39.67854570561244

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-[(1R,2R,3R)-3-hydroxy-5-oxo-2-(3-oxooct-1-en-1-yl)cyclopentyl]hept-5-enoic acid

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
3.636608624999999

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.678218203398721

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.303359015207499

> <JCHEM_PKA_STRONGEST_BASIC>
-2.93524020776586

> <JCHEM_POLAR_SURFACE_AREA>
91.67

> <JCHEM_REFRACTIVITY>
98.53769999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.83e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[(1R,2R,3R)-3-hydroxy-5-oxo-2-(3-oxooct-1-en-1-yl)cyclopentyl]hept-5-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  C   UNK     0      -1.057  10.538   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.277  11.308   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.610  10.538   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.515  15.207   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.371  16.238   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.944  11.308   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      10.195  13.701   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.691  17.744   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.278  10.538   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.340  12.670   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.547  18.775   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.945  10.538   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.279  11.308   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      11.280   8.686   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.612  11.308   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.019  11.164   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.613  10.538   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.050  10.020   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.774   9.006   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.867  20.281   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.612  12.848   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      13.581  10.181   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       8.629   7.976   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       7.722  21.311   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      10.331  20.757   0.000  0.00  0.00           O+0
HETATM   26  H   UNK     0      12.507  11.563   0.000  0.00  0.00           H+0
HETATM   27  H   UNK     0       9.693  12.076   0.000  0.00  0.00           H+0
HETATM   28  H   UNK     0       8.336   9.558   0.000  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    6                                                       
CONECT    4    5    7                                                       
CONECT    5    4    8                                                       
CONECT    6    3    9                                                       
CONECT    7    4   10                                                       
CONECT    8    5   11                                                       
CONECT    9    6   15                                                       
CONECT   10    7   16                                                       
CONECT   11    8   20                                                       
CONECT   12   13   15                                                       
CONECT   13   12   17                                                       
CONECT   14   18   19                                                       
CONECT   15    9   12   21                                                  
CONECT   16   10   17   18   26                                             
CONECT   17   13   16   19   27                                             
CONECT   18   14   16   22                                                  
CONECT   19   14   17   23   28                                             
CONECT   20   11   24   25                                                  
CONECT   21   15                                                            
CONECT   22   18                                                            
CONECT   23   19                                                            
CONECT   24   20                                                            
CONECT   25   20                                                            
CONECT   26   16                                                            
CONECT   27   17                                                            
CONECT   28   19                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₃₀O₅

Average Mass

350.4492 Da

Monoisotopic Mass

350.20932 Da

IUPAC Name

7-[(1R,2R,3R)-3-hydroxy-5-oxo-2-(3-oxooct-1-en-1-yl)cyclopentyl]hept-5-enoic acid

Traditional Name

7-[(1R,2R,3R)-3-hydroxy-5-oxo-2-(3-oxooct-1-en-1-yl)cyclopentyl]hept-5-enoic acid

CAS Registry Number

Not Available

SMILES

[H][C@@]1(O)CC(=O)[C@]([H])(CC=CCCCC(O)=O)[C@@]1([H])C=CC(=O)CCCCC

InChI Identifier

InChI=1S/C20H30O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,16-17,19,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/t16-,17-,19-/m1/s1

InChI Key

YRTJDWROBKPZNV-ZHALLVOQSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

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
Long-chain fatty acid
Hydroxy fatty acid
Cyclopentanol
Unsaturated fatty acid
Fatty acid
Alpha,beta-unsaturated ketone
Cyclic alcohol
Acryloyl-group
Enone
Secondary alcohol
Cyclic ketone
Ketone
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organooxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	3.27	ALOGPS
logP	3.64	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	4.3	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	91.67 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	98.54 m³·mol⁻¹	ChemAxon
Polarizability	39.68 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB023119

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

160126

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 15-Keto-prostaglandin E2 (NP0087031)

MOL for NP0087031 (15-Keto-prostaglandin E2)

3D MOL for NP0087031 (15-Keto-prostaglandin E2)

3D SDF for NP0087031 (15-Keto-prostaglandin E2)

3D-SDF for NP0087031 (15-Keto-prostaglandin E2)

PDB for NP0087031 (15-Keto-prostaglandin E2)

3D PDB for NP0087031 (15-Keto-prostaglandin E2)

SMILES for NP0087031 (15-Keto-prostaglandin E2)

INCHI for NP0087031 (15-Keto-prostaglandin E2)

Structure for NP0087031 (15-Keto-prostaglandin E2)

3D Structure for NP0087031 (15-Keto-prostaglandin E2)