Np mrd loader

Showing NP-Card for 17-Hydroxy-E4-neuroprostane (NP0339060)

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Record Information
Version2.0
Created at2024-09-11 19:29:54 UTC
Updated at2024-09-11 19:29:54 UTC
NP-MRD IDNP0339060
Secondary Accession NumbersNone
Natural Product Identification
Common Name17-Hydroxy-E4-neuroprostane
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0339060 (17-Hydroxy-E4-neuroprostane)

      
  Mrv2104 05262322022D          

 27 27  0  0  0  0            999 V2000
10000.778910000.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.494010000.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.318410000.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.031510000.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.746610000.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.571010000.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.286110000.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.001210000.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.714210000.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.431510000.4662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10006.714210001.7017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.411510001.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.697310002.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.697310003.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.982910003.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.268610003.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.443610003.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.729310003.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.012910003.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.411510003.4452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.2714 9999.0192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.944010000.7201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.393510000.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.726110000.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9810 9999.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.8060 9999.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.061010000.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  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
  9 11  2  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
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  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
 26 21  2  0  0  0  0
 24 22  1  0  0  0  0
 23 12  1  0  0  0  0
  1 27  1  0  0  0  0
M  END
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3D MOL for NP0339060 (17-Hydroxy-E4-neuroprostane)

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3D SDF for NP0339060 (17-Hydroxy-E4-neuroprostane)
      
  Mrv2104 05262322022D          

 27 27  0  0  0  0            999 V2000
10000.778910000.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.494010000.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.318410000.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.031510000.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.746610000.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.571010000.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.286110000.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.001210000.4662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.714210000.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10007.431510000.4662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10006.714210001.7017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.411510001.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.697310002.2087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.697310003.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.982910003.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.268610003.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.443610003.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.729310003.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.012910003.0330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.411510003.4452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.2714 9999.0192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.944010000.7201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9999.393510000.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.726110000.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9810 9999.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.8060 9999.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.061010000.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  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
  9 11  2  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
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  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
 26 21  2  0  0  0  0
 24 22  1  0  0  0  0
 23 12  1  0  0  0  0
  1 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0339060

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC\C=C/CC(O)\C=C\C1C(O)CC(=O)C1C\C=C/C\C=C/CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C22H32O5/c1-2-3-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-6-4-5-7-10-13-22(26)27/h3,5-9,14-15,17-19,21,23,25H,2,4,10-13,16H2,1H3,(H,26,27)/b7-5-,8-3-,9-6-,15-14+

> <INCHI_KEY>
ULILMUUUHYDFOW-HOGCIABENA-N

> <FORMULA>
C22H32O5

> <MOLECULAR_WEIGHT>
376.493

> <EXACT_MASS>
376.22497413

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
42.16549259804044

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4Z,7Z)-9-{3-hydroxy-2-[(1E,5Z)-3-hydroxyocta-1,5-dien-1-yl]-5-oxocyclopentyl}nona-4,7-dienoic acid

> <JCHEM_LOGP>
3.3905641536666664

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.688647785239292

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.815639891125976

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6652762657901257

> <JCHEM_POLAR_SURFACE_AREA>
94.83

> <JCHEM_REFRACTIVITY>
110.8703

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(4Z,7Z)-9-{3-hydroxy-2-[(1E,5Z)-3-hydroxyocta-1,5-dien-1-yl]-5-oxocyclopentyl}nona-4,7-dienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0339060 (17-Hydroxy-E4-neuroprostane)
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PDB for NP0339060 (17-Hydroxy-E4-neuroprostane)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0    8668.1218668.305   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8669.4558667.537   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8670.9948667.537   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8672.3258668.305   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8673.6608667.537   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8675.1998667.537   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8676.5348668.305   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8677.8698667.537   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8679.2008668.305   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0    8680.5398667.537   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0    8679.2008669.843   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0    8665.5688670.016   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8664.2358670.790   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8664.2358672.328   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8662.9018673.098   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8661.5688672.328   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8660.0288672.328   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8658.6958673.098   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8657.3578672.328   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0    8665.5688673.098   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0    8667.1738664.836   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0    8662.8298668.011   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0    8665.5358668.459   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8664.2898667.553   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8664.7658666.089   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8666.3058666.089   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8666.7818667.553   0.000  0.00  0.00           C+0
CONECT    1    2   27                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12   13   23                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   20                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   14                                                            
CONECT   21   26                                                            
CONECT   22   24                                                            
CONECT   23   24   27   12                                                  
CONECT   24   23   25   22                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   21                                                  
CONECT   27   23   26    1                                                  
MASTER        0    0    0    0    0    0    0    0   27    0   54    0
END

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3D PDB for NP0339060 (17-Hydroxy-E4-neuroprostane)
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SMILES for NP0339060 (17-Hydroxy-E4-neuroprostane)
CC\C=C/CC(O)\C=C\C1C(O)CC(=O)C1C\C=C/C\C=C/CCC(O)=O
Download
INCHI for NP0339060 (17-Hydroxy-E4-neuroprostane)
InChI=1/C22H32O5/c1-2-3-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-6-4-5-7-10-13-22(26)27/h3,5-9,14-15,17-19,21,23,25H,2,4,10-13,16H2,1H3,(H,26,27)/b7-5-,8-3-,9-6-,15-14+
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View in JSmol
SynonymsNot Available
Chemical FormulaC22H32O5
Average Mass376.4930 Da
Monoisotopic Mass376.22497 Da
IUPAC Name(4Z,7Z)-9-{3-hydroxy-2-[(1E,5Z)-3-hydroxyocta-1,5-dien-1-yl]-5-oxocyclopentyl}nona-4,7-dienoic acid
Traditional Name(4Z,7Z)-9-{3-hydroxy-2-[(1E,5Z)-3-hydroxyocta-1,5-dien-1-yl]-5-oxocyclopentyl}nona-4,7-dienoic acid
CAS Registry NumberNot Available
SMILES
CC\C=C/CC(O)\C=C\C1C(O)CC(=O)C1C\C=C/C\C=C/CCC(O)=O
InChI Identifier
InChI=1/C22H32O5/c1-2-3-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-6-4-5-7-10-13-22(26)27/h3,5-9,14-15,17-19,21,23,25H,2,4,10-13,16H2,1H3,(H,26,27)/b7-5-,8-3-,9-6-,15-14+
InChI KeyULILMUUUHYDFOW-HOGCIABENA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
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
logP3.39ChemAxon
pKa (Strongest Acidic)4.82ChemAxon
pKa (Strongest Basic)-1.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area94.83 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity110.87 m³·mol⁻¹ChemAxon
Polarizability42.17 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available