NP-MRD: Showing NP-Card for 2-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl 8-[4-oxo-5-(pent-2-en-1-yl)cyclopent-2-en-1-yl]octanoate (NP0241818)

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Record Information

Version

2.0

Created at

2022-09-07 01:59:13 UTC

Updated at

2022-09-07 01:59:13 UTC

NP-MRD ID

NP0241818

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl 8-[4-oxo-5-(pent-2-en-1-yl)cyclopent-2-en-1-yl]octanoate

Description

2-Hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl 8-[4-oxo-5-(pent-2-en-1-yl)cyclopent-2-en-1-yl]octanoate 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. 2-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl 8-[4-oxo-5-(pent-2-en-1-yl)cyclopent-2-en-1-yl]octanoate is found in Ipomoea tricolor. 2-Hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl 8-[4-oxo-5-(pent-2-en-1-yl)cyclopent-2-en-1-yl]octanoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191523342D          

 37 38  0  0  0  0            999 V2000
    1.4493   -5.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6209   -6.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4055   -6.8706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5770   -7.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3616   -7.9325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5332   -8.7394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2006   -9.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3936  -10.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9811   -9.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1606   -9.2663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 23 32  1  0  0  0  0
 32 33  1  0  0  0  0
  7 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
  6 36  1  0  0  0  0
 36 37  2  0  0  0  0
M  END

     RDKit          3D

 81 82  0  0  0  0  0  0  0  0999 V2000
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    5.5676   -0.0943   -0.7651 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.6810    2.0524   -1.5211 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7870    2.8219   -2.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3354    2.4370   -2.3375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8609    2.6945   -0.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4292    2.3582   -0.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
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 35 79  1  0
 36 80  1  6
 37 81  1  0
 10 49  1  0
  9 48  1  0
M  END


  Mrv1533004191523342D          

 37 38  0  0  0  0            999 V2000
    1.4493   -5.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6209   -6.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0026   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   14.2894   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4328   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2006   -9.8955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3936  -10.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9811   -9.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1606   -9.2663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 23 32  1  0  0  0  0
 32 33  1  0  0  0  0
  7 34  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
  6 36  1  0  0  0  0
 36 37  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0241818

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC=CCC1C(CCCCCCCC(=O)OCC(O)COC2OC(CO)C(O)C(O)C2O)C=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O10/c1-2-3-7-11-20-18(13-14-21(20)30)10-8-5-4-6-9-12-23(31)35-16-19(29)17-36-27-26(34)25(33)24(32)22(15-28)37-27/h3,7,13-14,18-20,22,24-29,32-34H,2,4-6,8-12,15-17H2,1H3

> <INCHI_KEY>
AABZWWBXDMYGEW-UHFFFAOYSA-N

> <FORMULA>
C27H44O10

> <MOLECULAR_WEIGHT>
528.639

> <EXACT_MASS>
528.293447617

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
59.166816257513325

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl 8-[4-oxo-5-(pent-2-en-1-yl)cyclopent-2-en-1-yl]octanoate

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
2.1341678136666666

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.083791691516733

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.195331630570852

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083422314084

> <JCHEM_POLAR_SURFACE_AREA>
162.98000000000002

> <JCHEM_REFRACTIVITY>
136.69299999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl 8-[4-oxo-5-(pent-2-en-1-yl)cyclopent-2-en-1-yl]octanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0       2.705 -10.843   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.026 -12.349   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.490 -12.825   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.810 -14.331   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.275 -14.807   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.595 -16.314   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002 -16.940   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336 -16.170   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669 -16.940   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.337 -16.940   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.670 -16.170   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      16.004 -16.940   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      17.338 -16.170   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.672 -16.940   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      18.672 -18.480   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      20.005 -16.170   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      21.339 -16.940   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      22.673 -16.170   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      22.673 -14.630   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      24.006 -16.940   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      25.340 -16.170   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      26.674 -16.940   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      28.007 -16.170   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      29.341 -16.940   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      30.675 -16.170   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      30.675 -14.630   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      29.341 -18.480   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      30.675 -19.250   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      28.007 -19.250   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      28.007 -20.790   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      26.674 -18.480   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      25.340 -19.250   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       7.841 -18.472   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.335 -18.792   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       5.565 -17.458   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       4.033 -17.297   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   36                                                  
CONECT    7    6    8   34                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   32                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   23   33                                                  
CONECT   33   32                                                            
CONECT   34    7   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35    6   37                                                  
CONECT   37   36                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   76    0
END

View in JSmol

Synonyms

Value	Source
2-Hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl 8-[4-oxo-5-(pent-2-en-1-yl)cyclopent-2-en-1-yl]octanoic acid	Generator

Chemical Formula

C₂₇H₄₄O₁₀

Average Mass

528.6390 Da

Monoisotopic Mass

528.29345 Da

IUPAC Name

2-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl 8-[4-oxo-5-(pent-2-en-1-yl)cyclopent-2-en-1-yl]octanoate

Traditional Name

2-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl 8-[4-oxo-5-(pent-2-en-1-yl)cyclopent-2-en-1-yl]octanoate

CAS Registry Number

Not Available

SMILES

CCC=CCC1C(CCCCCCCC(=O)OCC(O)COC2OC(CO)C(O)C(O)C2O)C=CC1=O

InChI Identifier

InChI=1S/C27H44O10/c1-2-3-7-11-20-18(13-14-21(20)30)10-8-5-4-6-9-12-23(31)35-16-19(29)17-36-27-26(34)25(33)24(32)22(15-28)37-27/h3,7,13-14,18-20,22,24-29,32-34H,2,4-6,8-12,15-17H2,1H3

InChI Key

AABZWWBXDMYGEW-UHFFFAOYSA-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
Ipomoea tricolor	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
Glycosylmonoacylglycerol
Glycosylmonoradylglycerol
Glycosylglycerol
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Fatty acid ester
Glycerolipid
Monosaccharide
Oxane
Carboxylic acid ester
Ketone
Cyclic ketone
Secondary alcohol
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Oxacycle
Acetal
Carboxylic acid derivative
Polyol
Alcohol
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Carbonyl group
Primary alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	1.99	ALOGPS
logP	2.13	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	162.98 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	136.69 m³·mol⁻¹	ChemAxon
Polarizability	59.17 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl 8-[4-oxo-5-(pent-2-en-1-yl)cyclopent-2-en-1-yl]octanoate (NP0241818)

MOL for NP0241818 (2-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl 8-[4-oxo-5-(pent-2-en-1-yl)cyclopent-2-en-1-yl]octanoate)

3D MOL for NP0241818 (2-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl 8-[4-oxo-5-(pent-2-en-1-yl)cyclopent-2-en-1-yl]octanoate)

3D SDF for NP0241818 (2-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl 8-[4-oxo-5-(pent-2-en-1-yl)cyclopent-2-en-1-yl]octanoate)

3D-SDF for NP0241818 (2-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl 8-[4-oxo-5-(pent-2-en-1-yl)cyclopent-2-en-1-yl]octanoate)

PDB for NP0241818 (2-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl 8-[4-oxo-5-(pent-2-en-1-yl)cyclopent-2-en-1-yl]octanoate)

3D PDB for NP0241818 (2-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl 8-[4-oxo-5-(pent-2-en-1-yl)cyclopent-2-en-1-yl]octanoate)

SMILES for NP0241818 (2-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl 8-[4-oxo-5-(pent-2-en-1-yl)cyclopent-2-en-1-yl]octanoate)

INCHI for NP0241818 (2-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl 8-[4-oxo-5-(pent-2-en-1-yl)cyclopent-2-en-1-yl]octanoate)

Structure for NP0241818 (2-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl 8-[4-oxo-5-(pent-2-en-1-yl)cyclopent-2-en-1-yl]octanoate)

3D Structure for NP0241818 (2-hydroxy-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}propyl 8-[4-oxo-5-(pent-2-en-1-yl)cyclopent-2-en-1-yl]octanoate)