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Showing NP-Card for 4-Hydroxyretinal (NP0339090)

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Record Information
Version2.0
Created at2024-09-11 19:38:12 UTC
Updated at2024-09-11 19:38:12 UTC
NP-MRD IDNP0339090
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-Hydroxyretinal
DescriptionNot Available
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0339090 (4-Hydroxyretinal)


  Mrv2104 05262322102D          

 22 22  0  0  0  0            999 V2000
   13.8866  -10.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4741  -11.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8866  -12.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7116  -12.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1241  -13.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9491  -13.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3616  -13.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3616  -12.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1866  -12.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5991  -11.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4242  -11.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8367  -12.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8367  -10.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6617  -10.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0742  -10.2641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4741  -13.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4741  -13.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1886  -13.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6491  -13.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2366  -13.8364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2366  -12.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6491  -11.6930    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
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 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
M  END
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3D MOL for NP0339090 (4-Hydroxyretinal)

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3D SDF for NP0339090 (4-Hydroxyretinal)

  Mrv2104 05262322102D          

 22 22  0  0  0  0            999 V2000
   13.8866  -10.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4741  -11.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8866  -12.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7116  -12.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1241  -13.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9491  -13.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3616  -13.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3616  -12.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1866  -12.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5991  -11.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4242  -11.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8367  -12.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8367  -10.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6617  -10.9786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0742  -10.2641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4741  -13.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4741  -13.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1886  -13.5345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6491  -13.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2366  -13.8364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2366  -12.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6491  -11.6930    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
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 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
M  END
> <DATABASE_ID>
NP0339090

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCC(O)C1(C)C)=C/C=O

> <INCHI_IDENTIFIER>
InChI=1/C20H28O2/c1-15(7-6-8-16(2)13-14-21)9-11-18-17(3)10-12-19(22)20(18,4)5/h6-9,11,13-14,19,22H,10,12H2,1-5H3/b8-6+,11-9+,15-7+,16-13+

> <INCHI_KEY>
NCIHLRCJOBKKAL-ZBSJWCJSNA-N

> <FORMULA>
C20H28O2

> <MOLECULAR_WEIGHT>
300.442

> <EXACT_MASS>
300.208930142

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
36.36166008917208

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E,6E,8E)-9-(5-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenal

> <JCHEM_LOGP>
3.6249403916666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.49116072083822

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8341088363314394

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
98.38089999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,6E,8E)-9-(5-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenal

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0339090 (4-Hydroxyretinal)
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PDB for NP0339090 (4-Hydroxyretinal)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0      25.922 -20.493   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      25.152 -21.827   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      25.922 -23.161   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      27.462 -23.161   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      28.232 -24.494   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      29.772 -24.494   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      30.542 -25.828   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      30.542 -23.161   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      32.082 -23.161   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      32.852 -21.827   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      34.392 -21.827   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      35.162 -23.161   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      35.162 -20.493   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      36.702 -20.493   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      37.472 -19.160   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      25.152 -24.494   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      25.152 -26.034   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      26.485 -25.264   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      23.612 -24.494   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      22.842 -25.828   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      22.842 -23.161   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      23.612 -21.827   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   22                                                  
CONECT    3    2    4   16                                                  
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                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14                                                            
CONECT   16    3   17   18   19                                             
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   16   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22    2   21                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END

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3D PDB for NP0339090 (4-Hydroxyretinal)
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SMILES for NP0339090 (4-Hydroxyretinal)
C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCC(O)C1(C)C)=C/C=O
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INCHI for NP0339090 (4-Hydroxyretinal)
InChI=1/C20H28O2/c1-15(7-6-8-16(2)13-14-21)9-11-18-17(3)10-12-19(22)20(18,4)5/h6-9,11,13-14,19,22H,10,12H2,1-5H3/b8-6+,11-9+,15-7+,16-13+
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SynonymsNot Available
Chemical FormulaC20H28O2
Average Mass300.4420 Da
Monoisotopic Mass300.20893 Da
IUPAC Name(2E,4E,6E,8E)-9-(5-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenal
Traditional Name(2E,4E,6E,8E)-9-(5-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenal
CAS Registry NumberNot Available
SMILES
C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCC(O)C1(C)C)=C/C=O
InChI Identifier
InChI=1/C20H28O2/c1-15(7-6-8-16(2)13-14-21)9-11-18-17(3)10-12-19(22)20(18,4)5/h6-9,11,13-14,19,22H,10,12H2,1-5H3/b8-6+,11-9+,15-7+,16-13+
InChI KeyNCIHLRCJOBKKAL-ZBSJWCJSNA-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
logP3.62ChemAxon
pKa (Strongest Acidic)19.49ChemAxon
pKa (Strongest Basic)-0.83ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity98.38 m³·mol⁻¹ChemAxon
Polarizability36.36 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available