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Showing NP-Card for 14-Hydroxy-E4-neuroprostane (NP0339052)

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Record Information
Version2.0
Created at2024-09-11 19:27:19 UTC
Updated at2024-09-11 19:27:19 UTC
NP-MRD IDNP0339052
Secondary Accession NumbersNone
Natural Product Identification
Common Name14-Hydroxy-E4-neuroprostane
Description 14-Hydroxy-E4-neuroprostane was first documented in 2023 (PMID: 38041193). Based on a literature review very few articles have been published on 14-Hydroxy-E4-neuroprostane.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0339052 (14-Hydroxy-E4-neuroprostane)

      
  Mrv2104 05262321592D          

 27 27  0  0  0  0            999 V2000
10018.659510018.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10017.945210019.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10017.945210020.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10017.230810020.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10016.516410020.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10015.691410020.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10014.977110020.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10014.262710020.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.437710020.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.723210020.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.006810020.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10018.659510020.4398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10020.025910017.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10020.741110017.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10021.565510017.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10022.280810017.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10022.996010017.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10023.709210017.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10024.426410017.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10023.709210018.6961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10017.191810017.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10019.519010016.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10018.642210017.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10017.974210017.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10018.229210016.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10019.055010016.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10019.310210017.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  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
 24 21  1  0  0  0  0
 26 22  2  0  0  0  0
 27 13  1  0  0  0  0
  1 23  1  0  0  0  0
M  END
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3D MOL for NP0339052 (14-Hydroxy-E4-neuroprostane)

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3D SDF for NP0339052 (14-Hydroxy-E4-neuroprostane)
      
  Mrv2104 05262321592D          

 27 27  0  0  0  0            999 V2000
10018.659510018.7889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10017.945210019.2030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10017.945210020.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10017.230810020.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10016.516410020.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10015.691410020.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10014.977110020.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10014.262710020.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10013.437710020.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.723210020.4398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10012.006810020.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10018.659510020.4398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10020.025910017.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10020.741110017.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10021.565510017.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10022.280810017.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10022.996010017.4606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10023.709210017.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10024.426410017.4606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10023.709210018.6961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10017.191810017.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10019.519010016.0134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10018.642210017.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10017.974210017.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10018.229210016.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10019.055010016.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10019.310210017.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  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
 24 21  1  0  0  0  0
 26 22  2  0  0  0  0
 27 13  1  0  0  0  0
  1 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0339052

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1/C22H32O5/c1-2-3-4-5-6-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-7-10-13-22(26)27/h3-4,6-9,14-15,17-19,21,23,25H,2,5,10-13,16H2,1H3,(H,26,27)/b4-3-,8-6-,9-7-,15-14+

> <INCHI_KEY>
BCQOUZGZSCCQCM-YOQRWUOZNA-N

> <FORMULA>
C22H32O5

> <MOLECULAR_WEIGHT>
376.493

> <EXACT_MASS>
376.22497413

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
42.08836529296785

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4Z)-6-{3-hydroxy-2-[(1E,5Z,8Z)-3-hydroxyundeca-1,5,8-trien-1-yl]-5-oxocyclopentyl}hex-4-enoic acid

> <JCHEM_LOGP>
3.3905641536666664

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.688647786771154

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.344099851994765

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6652793957457126

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
110.87029999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(4Z)-6-{3-hydroxy-2-[(1E,5Z,8Z)-3-hydroxyundeca-1,5,8-trien-1-yl]-5-oxocyclopentyl}hex-4-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0339052 (14-Hydroxy-E4-neuroprostane)
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PDB for NP0339052 (14-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    8701.4988701.739   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8700.1648702.512   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8700.1648704.051   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8698.8318704.821   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8697.4978704.051   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8695.9578704.051   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8694.6248704.821   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8693.2908704.051   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8691.7508704.051   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8690.4178704.821   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0    8689.0798704.051   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0    8701.4988704.821   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0    8704.0488700.028   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8705.3838699.260   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8706.9228699.260   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8708.2578700.028   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8709.5938699.260   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8710.9248700.028   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0    8712.2638699.260   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0    8710.9248701.566   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0    8698.7588699.734   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0    8703.1028696.558   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0    8701.4658700.183   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8700.2198699.277   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8700.6958697.811   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8702.2368697.811   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8702.7128699.277   0.000  0.00  0.00           C+0
CONECT    1    2   23                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   12                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    3                                                            
CONECT   13   14   27                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   24                                                            
CONECT   22   26                                                            
CONECT   23   24   27    1                                                  
CONECT   24   23   25   21                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   22                                                  
CONECT   27   23   26   13                                                  
MASTER        0    0    0    0    0    0    0    0   27    0   54    0
END

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3D PDB for NP0339052 (14-Hydroxy-E4-neuroprostane)
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SMILES for NP0339052 (14-Hydroxy-E4-neuroprostane)
CC\C=C/C\C=C/CC(O)\C=C\C1C(O)CC(=O)C1C\C=C/CCC(O)=O
Download
INCHI for NP0339052 (14-Hydroxy-E4-neuroprostane)
InChI=1/C22H32O5/c1-2-3-4-5-6-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-7-10-13-22(26)27/h3-4,6-9,14-15,17-19,21,23,25H,2,5,10-13,16H2,1H3,(H,26,27)/b4-3-,8-6-,9-7-,15-14+
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View in JSmol
SynonymsNot Available
Chemical FormulaC22H32O5
Average Mass376.4930 Da
Monoisotopic Mass376.22497 Da
IUPAC Name(4Z)-6-{3-hydroxy-2-[(1E,5Z,8Z)-3-hydroxyundeca-1,5,8-trien-1-yl]-5-oxocyclopentyl}hex-4-enoic acid
Traditional Name(4Z)-6-{3-hydroxy-2-[(1E,5Z,8Z)-3-hydroxyundeca-1,5,8-trien-1-yl]-5-oxocyclopentyl}hex-4-enoic acid
CAS Registry NumberNot Available
SMILES
CC\C=C/C\C=C/CC(O)\C=C\C1C(O)CC(=O)C1C\C=C/CCC(O)=O
InChI Identifier
InChI=1/C22H32O5/c1-2-3-4-5-6-8-11-17(23)14-15-19-18(20(24)16-21(19)25)12-9-7-10-13-22(26)27/h3-4,6-9,14-15,17-19,21,23,25H,2,5,10-13,16H2,1H3,(H,26,27)/b4-3-,8-6-,9-7-,15-14+
InChI KeyBCQOUZGZSCCQCM-YOQRWUOZNA-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)4.34ChemAxon
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
Polarizability42.09 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 References
  1. Wang L, Yu X, Li H, He D, Zeng S, Xiang Z: Cell and rat serum, urine and tissue metabolomics analysis elucidates the key pathway changes associated with chronic nephropathy and reveals the mechanism of action of rhein. Chin Med. 2023 Dec 1;18(1):158. doi: 10.1186/s13020-023-00862-1. [PubMed:38041193  ]