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Showing NP-Card for 9-F1-phytoprostane (NP0050083)

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Record Information
Version2.0
Created at2022-03-17 21:22:58 UTC
Updated at2022-03-17 21:22:58 UTC
NP-MRD IDNP0050083
Secondary Accession NumbersNone
Natural Product Identification
Common Name9-F1-phytoprostane
Description (9R,10E)-11-[(1S,2R,3S,5S)-2-ethyl-3,5-dihydroxycyclopentyl]-9-hydroxyundec-10-enoic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0050083 (9-F1-phytoprostane)


  Mrv1652301212022253D          

 23 23  0  0  0  0            999 V2000
   -3.8603    2.6975    0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5557    1.2418   -0.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0235    0.0122   -1.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5247    0.0106   -0.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6944    0.3311    0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0478   -1.0219    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1654    0.3022    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5343   -1.0300    0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0165    0.5927    1.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6027   -1.3282   -1.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1976   -1.1224    0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7956   -0.4850   -0.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1263   -1.3445   -1.1918 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0365    0.3343    0.8626 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6269   -1.0878    0.4252 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5311    0.1096    0.8761 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5228   -1.2982   -0.7412 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8329    1.9115    1.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1881   -2.6428   -1.6466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2532    1.2236    1.1847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9224   -2.6481   -0.7998 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4871    2.1941    2.8599 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9945    2.8729    1.3117 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
M  END
Download

3D MOL for NP0050083 (9-F1-phytoprostane)

Download
3D SDF for NP0050083 (9-F1-phytoprostane)

  Mrv1652301212022253D          

 23 23  0  0  0  0            999 V2000
   -3.8603    2.6975    0.0315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5557    1.2418   -0.2098 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0235    0.0122   -1.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5247    0.0106   -0.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6944    0.3311    0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0478   -1.0219    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1654    0.3022    0.0092 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5343   -1.0300    0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0165    0.5927    1.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6027   -1.3282   -1.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1976   -1.1224    0.1480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7956   -0.4850   -0.4527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1263   -1.3445   -1.1918 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0365    0.3343    0.8626 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6269   -1.0878    0.4252 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5311    0.1096    0.8761 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5228   -1.2982   -0.7412 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8329    1.9115    1.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1881   -2.6428   -1.6466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2532    1.2236    1.1847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9224   -2.6481   -0.7998 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4871    2.1941    2.8599 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9945    2.8729    1.3117 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0050083

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H32O5/c1-2-14-15(17(21)12-16(14)20)11-10-13(19)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15+,16+,17+/m1/s1

> <INCHI_KEY>
GKBLNJXQDMHILB-WBWYXKPPSA-N

> <FORMULA>
C18H32O5

> <MOLECULAR_WEIGHT>
328.449

> <EXACT_MASS>
328.22497413

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
38.53209268953805

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(9R,10E)-11-[(1S,2R,3S,5S)-2-ethyl-3,5-dihydroxycyclopentyl]-9-hydroxyundec-10-enoic acid

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
2.083838743999999

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.51930650871353

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.676745490968174

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6263151607895847

> <JCHEM_POLAR_SURFACE_AREA>
97.99

> <JCHEM_REFRACTIVITY>
90.15209999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9R,10E)-11-[(1S,2R,3S,5S)-2-ethyl-3,5-dihydroxycyclopentyl]-9-hydroxyundec-10-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0050083 (9-F1-phytoprostane)
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PDB for NP0050083 (9-F1-phytoprostane)
HEADER    PROTEIN                                 21-JAN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JAN-20         0                                  
HETATM    1  C   UNK     0      -3.860   2.697   0.032  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.556   1.242  -0.210  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.024   0.012  -1.083  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.525   0.011  -0.992  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.694   0.331   0.240  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.048  -1.022   0.006  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.165   0.302   0.009  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.534  -1.030   0.104  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.016   0.593   1.197  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.603  -1.328  -1.006  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.198  -1.122   0.148  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.796  -0.485  -0.453  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.126  -1.345  -1.192  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.037   0.334   0.863  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.627  -1.088   0.425  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.531   0.110   0.876  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.523  -1.298  -0.741  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.833   1.912   1.807  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.188  -2.643  -1.647  0.00  0.00           O+0
HETATM   20  O   UNK     0      -6.253   1.224   1.185  0.00  0.00           O+0
HETATM   21  O   UNK     0      -4.922  -2.648  -0.800  0.00  0.00           O+0
HETATM   22  O   UNK     0       7.487   2.194   2.860  0.00  0.00           O+0
HETATM   23  O   UNK     0       5.995   2.873   1.312  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1   14                                                       
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   13                                                       
CONECT    9    7   18                                                       
CONECT   10   11   13                                                       
CONECT   11   10   15                                                       
CONECT   12   16   17                                                       
CONECT   13    8   10   19                                                  
CONECT   14    2   15   16                                                  
CONECT   15   11   14   17                                                  
CONECT   16   12   14   20                                                  
CONECT   17   12   15   21                                                  
CONECT   18    9   22   23                                                  
CONECT   19   13                                                            
CONECT   20   16                                                            
CONECT   21   17                                                            
CONECT   22   18                                                            
CONECT   23   18                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   46    0
END

Download
3D PDB for NP0050083 (9-F1-phytoprostane)
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SMILES for NP0050083 (9-F1-phytoprostane)
CC[C@H]1[C@@H](O)C[C@H](O)[C@H]1\C=C\[C@H](O)CCCCCCCC(O)=O
Download
INCHI for NP0050083 (9-F1-phytoprostane)
InChI=1S/C18H32O5/c1-2-14-15(17(21)12-16(14)20)11-10-13(19)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15+,16+,17+/m1/s1
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View in JSmol
Synonyms
ValueSource
(9R,10E)-11-[(1S,2R,3S,5S)-2-Ethyl-3,5-dihydroxycyclopentyl]-9-hydroxyundec-10-enoateGenerator
Chemical FormulaC18H32O5
Average Mass328.4490 Da
Monoisotopic Mass328.22497 Da
IUPAC Name(9R,10E)-11-[(1S,2R,3S,5S)-2-ethyl-3,5-dihydroxycyclopentyl]-9-hydroxyundec-10-enoic acid
Traditional Name(9R,10E)-11-[(1S,2R,3S,5S)-2-ethyl-3,5-dihydroxycyclopentyl]-9-hydroxyundec-10-enoic acid
CAS Registry NumberNot Available
SMILES
CC[C@H]1[C@@H](O)C[C@H](O)[C@H]1\C=C\[C@H](O)CCCCCCCC(O)=O
InChI Identifier
InChI=1S/C18H32O5/c1-2-14-15(17(21)12-16(14)20)11-10-13(19)8-6-4-3-5-7-9-18(22)23/h10-11,13-17,19-21H,2-9,12H2,1H3,(H,22,23)/b11-10+/t13-,14-,15+,16+,17+/m1/s1
InChI KeyGKBLNJXQDMHILB-WBWYXKPPSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Olea europaeaFooDB
Prunus dulcisFooDB
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP3.14ALOGPS
logP2.08ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)4.68ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area97.99 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity90.15 m³·mol⁻¹ChemAxon
Polarizability38.53 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available