NP-MRD: Showing NP-Card for pgf2α methyl ester (NP0238373)

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Record Information

Version

2.0

Created at

2022-09-06 21:45:19 UTC

Updated at

2022-09-06 21:45:19 UTC

NP-MRD ID

NP0238373

Secondary Accession Numbers

None

Natural Product Identification

Common Name

pgf2α methyl ester

Description

Pgf2alpha methyl ester, also known as 15-MT-PGF2alpha or dinoprost methyl ester, 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. Thus, PGF2ALPHA methyl ester is considered to be an eicosanoid. pgf2α methyl ester is found in Cervus nippon. pgf2α methyl ester was first documented in 2004 (PMID: 15108061). Based on a literature review very few articles have been published on Pgf2alpha methyl ester.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062223452D          

 26 26  0  0  1  0            999 V2000
   -2.5138    4.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9007    4.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1160    4.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5029    3.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2817    3.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8948    3.4146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7232    2.6076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6794    3.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2925    3.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0771    3.3724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3320    4.1570    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8471    4.8245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570    4.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4120    3.3724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1966    3.1175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7445    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0301    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0301    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1735    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8880    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8880    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6024    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3169    0.8250    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END

     RDKit          3D

 62 62  0  0  0  0  0  0  0  0999 V2000
    7.0342    2.6595   -1.8082 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1352    1.6663   -1.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4577    0.2622   -1.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7425   -0.8425   -0.8150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2958   -1.0141   -0.9071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3621    0.0012   -0.3894 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6149    0.1766    0.9931 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9753   -0.6705   -0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0106   -0.2316    0.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3507   -0.7670    0.4400 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6726   -1.9155   -0.4518 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9983   -1.7878   -0.9617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7214   -3.1433    0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2728   -2.7190    1.7866 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8155   -3.4566    2.8213 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6723   -1.2623    1.8538 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1281   -1.0578    2.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4523    0.3791    2.1518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3277    0.9806    1.3936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1584    0.2691    0.4256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9630    0.7777   -0.9895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3618    2.2456   -1.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7849    2.3851   -0.7500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0746    3.0012    0.3251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7710    1.8410   -1.5742 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1314    2.0007   -1.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7877    3.6556   -1.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7335    2.5532   -2.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1086    2.4430   -1.6041 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1299    2.0042   -1.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4583    1.7908    0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5585    0.1318   -1.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5029    0.1835   -2.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1974   -1.8044   -1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1204   -0.9074    0.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9631   -1.3125   -1.9645 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0510   -1.9782   -0.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2068    0.9160   -0.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1290    1.0065    1.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8006   -1.5069   -1.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2858    0.6311    0.9970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0992    0.0299    0.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0449   -2.0492   -1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2967   -2.7108   -1.1462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7692   -3.5722    0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0558   -3.9391    0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8328   -2.7949    1.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1302   -4.0448    3.2138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0286   -0.7033    2.5502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7783   -1.7105    1.6202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2101   -1.3515    3.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8893    1.0440    2.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4754    2.0764    1.4515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0818   -0.8054    0.5051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2361    0.5281    0.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5292    0.1787   -1.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8922    0.7540   -1.2934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2093    2.5434   -2.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7193    2.8583   -0.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6744    1.0793   -1.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5645    2.8687   -1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1531    2.1367   -0.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  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
 16 10  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  5 36  1  0
  5 37  1  0
  6 38  1  6
  7 39  1  0
  8 40  1  0
  9 41  1  0
 10 42  1  6
 11 43  1  6
 12 44  1  0
 13 45  1  0
 13 46  1  0
 14 47  1  6
 15 48  1  0
 16 49  1  1
 17 50  1  0
 17 51  1  0
 18 52  1  0
 19 53  1  0
 20 54  1  0
 20 55  1  0
 21 56  1  0
 21 57  1  0
 22 58  1  0
 22 59  1  0
 26 60  1  0
 26 61  1  0
 26 62  1  0
M  END


  Mrv1652309062223452D          

 26 26  0  0  1  0            999 V2000
   -2.5138    4.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9007    4.0088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1160    4.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5029    3.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2817    3.9666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8948    3.4146    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7232    2.6076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6794    3.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2925    3.1175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0771    3.3724    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3320    4.1570    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8471    4.8245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570    4.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4120    3.3724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1966    3.1175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7445    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0301    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0301    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7445    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1735    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8880    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8880    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6024    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3169    0.8250    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  6  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  6  0  0  0
 14 16  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0238373

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H36O5/c1-3-4-7-10-16(22)13-14-18-17(19(23)15-20(18)24)11-8-5-6-9-12-21(25)26-2/h5,8,13-14,16-20,22-24H,3-4,6-7,9-12,15H2,1-2H3/b8-5-,14-13+/t16-,17+,18+,19-,20+/m0/s1

> <INCHI_KEY>
PJDMFGSFLLCCAO-NVRZHKMMSA-N

> <FORMULA>
C21H36O5

> <MOLECULAR_WEIGHT>
368.514

> <EXACT_MASS>
368.256274259

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
43.064116456047266

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (5Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]cyclopentyl]hept-5-enoate

> <JCHEM_LOGP>
2.7569484733333325

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.2235708192562

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.513964334184823

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6263131167299778

> <JCHEM_POLAR_SURFACE_AREA>
86.99

> <JCHEM_REFRACTIVITY>
105.2398

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
PGF2α methyl ester

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -4.692   8.513   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.548   7.483   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.083   7.959   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.939   6.928   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.526   7.404   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.670   6.374   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.350   4.868   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.135   6.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.279   5.819   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.744   6.295   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.220   7.760   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.315   9.006   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       7.760   7.760   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.236   6.295   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       9.700   5.819   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.990   5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.990   3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.656   3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.656   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.990   0.770   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.323   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.657   0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.991   1.540   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      10.991   3.080   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      12.325   0.770   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      13.658   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   10   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   52    0
END

View in JSmol

Synonyms

Value	Source
PGF2a Methyl ester	Generator
PGF2Α methyl ester	Generator
15-MT-PGF2alpha	MeSH
PGF2 Methyl ester	MeSH
Prostaglandin F2 methyl ester	MeSH
Prostaglandin F2 methyl ester, (5Z,8beta,9alpha,11beta,12alpha,13E,15R)-isomer	MeSH
Prostaglandin F2 methyl ester, (5Z,8beta,9alpha,11beta,12alpha,13E,15S)-isomer	MeSH
Prostaglandin F2 methyl ester, (5Z,8beta,9alpha,11alpha,12alpha,13E,15S)-isomer	MeSH
Prostaglandin F2 methyl ester, (5Z,8beta,9beta,11beta,12alpha,13E,15S)-isomer	MeSH
Prostaglandin F2 methyl ester, (5Z,9alpha,11beta,13E,15S)-isomer	MeSH
Dinoprost methyl ester	MeSH
Prostaglandin F2 methyl ester, (5Z,8beta,9alpha,11alpha,12alpha,13E,15R)-isomer	MeSH
Prostaglandin F2 methyl ester, (5Z,8beta,9beta,11alpha,12alpha,13E,15R)-isomer	MeSH
Prostaglandin F2 methyl ester, (5Z,8beta,9beta,11alpha,12alpha,13E,15S)-isomer	MeSH
Prostaglandin F2 methyl ester, (5Z,8beta,9beta,11beta,12alpha,13E,15R)-isomer	MeSH

Chemical Formula

C₂₁H₃₆O₅

Average Mass

368.5140 Da

Monoisotopic Mass

368.25627 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C21H36O5/c1-3-4-7-10-16(22)13-14-18-17(19(23)15-20(18)24)11-8-5-6-9-12-21(25)26-2/h5,8,13-14,16-20,22-24H,3-4,6-7,9-12,15H2,1-2H3/b8-5-,14-13+/t16-,17+,18+,19-,20+/m0/s1

InChI Key

PJDMFGSFLLCCAO-NVRZHKMMSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Cervus nippon	LOTUS Database	35616633

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
Fatty alcohol
Fatty acid ester
Fatty acid methyl ester
Cyclopentanol
Cyclic alcohol
Methyl ester
Carboxylic acid ester
Secondary alcohol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Organooxygen compound
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Prostaglandins (LMFA03010115 )

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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4446228

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5283102

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Sakai T, Sugiyama T, Banno Y, Kato Y, Nozawa Y: Involvement of phosphatidylcholine hydrolysis by phospholipase C in prostaglandin F2alpha-induced 1,2-diacylglycerol formation in osteoblast-like MC3T3-E1 cells. J Bone Miner Metab. 2004;22(3):198-206. doi: 10.1007/s00774-003-0470-2. [PubMed:15108061 ]
LOTUS database [Link]

Showing NP-Card for pgf2α methyl ester (NP0238373)

MOL for NP0238373 (pgf2α methyl ester)

3D MOL for NP0238373 (pgf2α methyl ester)

3D SDF for NP0238373 (pgf2α methyl ester)

3D-SDF for NP0238373 (pgf2α methyl ester)

PDB for NP0238373 (pgf2α methyl ester)

3D PDB for NP0238373 (pgf2α methyl ester)

SMILES for NP0238373 (pgf2α methyl ester)

INCHI for NP0238373 (pgf2α methyl ester)

Structure for NP0238373 (pgf2α methyl ester)

3D Structure for NP0238373 (pgf2α methyl ester)