NP-MRD: Showing NP-Card for (3S,5R,6S)-5,6-Epoxy-5,6-dihydro-3-hydroxy-8'-apo-beta,psi-carotenal (NP0045784)

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Record Information

Version

2.0

Created at

2022-03-17 19:39:11 UTC

Updated at

2022-03-17 19:39:11 UTC

NP-MRD ID

NP0045784

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3S,5R,6S)-5,6-Epoxy-5,6-dihydro-3-hydroxy-8'-apo-beta,psi-carotenal

Description

(3S,5R,6S)-5,6-Epoxy-5,6-dihydro-3-hydroxy-8'-apo-beta,psi-carotenal belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units (3S,5R,6S)-5,6-Epoxy-5,6-dihydro-3-hydroxy-8'-apo-beta,psi-carotenal is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241212132D          

 33 34  0  0  0  0            999 V2000
   -4.2723    0.7366    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9868    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9868   -0.5009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2723   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5579   -0.5009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5579    0.3241    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2723    1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9868    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7013   -0.9134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8434   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6813   -0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8434    0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1289    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4144    0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7000    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0145    0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7290    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4434    0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1579    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4144    1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4434    1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8724    0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5869    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3013    0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0158    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7303    0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4447    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1592    0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8737    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5882    0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3026    0.3241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0158   -0.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8737   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  6  0  0  0
  1  8  1  1  0  0  0
  3  9  1  1  0  0  0
  5 10  1  1  0  0  0
  5 11  1  6  0  0  0
  6 11  1  6  0  0  0
  6 12  1  1  0  0  0
 12 13  2  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  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 25 32  1  0  0  0  0
 29 33  1  0  0  0  0
M  END


  Mrv0541 02241212132D          

 33 34  0  0  0  0            999 V2000
   -4.2723    0.7366    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9868    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9868   -0.5009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2723   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5579   -0.5009    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5579    0.3241    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2723    1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9868    1.1491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7013   -0.9134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8434   -0.9134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6813   -0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8434    0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1289    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4144    0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7000    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0145    0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7290    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4434    0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1579    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4144    1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4434    1.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8724    0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5869    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3013    0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0158    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7303    0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4447    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1592    0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8737    0.3241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5882    0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3026    0.3241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0158   -0.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8737   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  7  1  6  0  0  0
  1  8  1  1  0  0  0
  3  9  1  1  0  0  0
  5 10  1  1  0  0  0
  5 11  1  6  0  0  0
  6 11  1  6  0  0  0
  6 12  1  1  0  0  0
 12 13  2  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  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 25 32  1  0  0  0  0
 29 33  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0045784

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O=C\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C30H40O3/c1-23(12-8-9-13-24(2)15-11-17-26(4)22-31)14-10-16-25(3)18-19-30-28(5,6)20-27(32)21-29(30,7)33-30/h8-19,22,27,32H,20-21H2,1-7H3/b9-8+,14-10+,15-11+,19-18+,23-12+,24-13+,25-16+,26-17+/t27-,29+,30-/m0/s1

> <INCHI_KEY>
TUSQPOXZYYVVMH-WMRQXDNJSA-N

> <FORMULA>
C30H40O3

> <MOLECULAR_WEIGHT>
448.6368

> <EXACT_MASS>
448.297745146

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
55.465840654834494

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E,4E,6E,8E,10E,12E,14E,16E)-17-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenal

> <ALOGPS_LOGP>
6.86

> <JCHEM_LOGP>
5.670215918333335

> <ALOGPS_LOGS>
-5.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.139684034106125

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7377022034819802

> <JCHEM_POLAR_SURFACE_AREA>
49.83

> <JCHEM_REFRACTIVITY>
147.13650000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4E,6E,8E,10E,12E,14E,16E)-17-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenal

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -7.975   1.375   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -9.309   0.605   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.309  -0.935   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.975  -1.705   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.641  -0.935   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.641   0.605   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.975   2.915   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.309   2.145   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0     -10.642  -1.705   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -5.308  -1.705   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -5.005  -0.330   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -5.308   1.375   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.974   0.605   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.640   1.375   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.307   0.605   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.027   1.375   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.361   0.605   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.694   1.375   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.028   0.605   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.640   2.915   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.694   2.915   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.362   1.375   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.696   0.605   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.029   1.375   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.363   0.605   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.697   1.375   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.030   0.605   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.364   1.375   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.698   0.605   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      16.031   1.375   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      17.365   0.605   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       9.363  -0.811   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.698  -0.935   0.000  0.00  0.00           C+0
CONECT    1    2    6    7    8                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    9                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   10   11                                             
CONECT    6    1    5   11   12                                             
CONECT    7    1                                                            
CONECT    8    1                                                            
CONECT    9    3                                                            
CONECT   10    5                                                            
CONECT   11    5    6                                                       
CONECT   12    6   13                                                       
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   21                                                  
CONECT   19   18   22                                                       
CONECT   20   14                                                            
CONECT   21   18                                                            
CONECT   22   19   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   32                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   33                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   25                                                            
CONECT   33   29                                                            
MASTER        0    0    0    0    0    0    0    0   33    0   68    0
END

View in JSmol

Synonyms

Value	Source
(3S,5R,6S)-5,6-Epoxy-5,6-dihydro-3-hydroxy-8'-apo-b,psi-carotenal	Generator
(3S,5R,6S)-5,6-Epoxy-5,6-dihydro-3-hydroxy-8'-apo-β,psi-carotenal	Generator

Chemical Formula

C₃₀H₄₀O₃

Average Mass

448.6368 Da

Monoisotopic Mass

448.29775 Da

IUPAC Name

(2E,4E,6E,8E,10E,12E,14E,16E)-17-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenal

Traditional Name

(2E,4E,6E,8E,10E,12E,14E,16E)-17-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14,16-octaenal

CAS Registry Number

75715-17-2

SMILES

O=C\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C

InChI Identifier

InChI=1S/C30H40O3/c1-23(12-8-9-13-24(2)15-11-17-26(4)22-31)14-10-16-25(3)18-19-30-28(5,6)20-27(32)21-29(30,7)33-30/h8-19,22,27,32H,20-21H2,1-7H3/b9-8+,14-10+,15-11+,19-18+,23-12+,24-13+,25-16+,26-17+/t27-,29+,30-/m0/s1

InChI Key

TUSQPOXZYYVVMH-WMRQXDNJSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Citrus X sinensis (L.) Osbeck (pro. sp.)	FooDB	KNAPSACK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as triterpenoids. These are terpene molecules containing six isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Triterpenoids

Direct Parent

Triterpenoids

Alternative Parents

Substituents

Triterpenoid
Oxepane
Alpha,beta-unsaturated aldehyde
Cyclic alcohol
Enal
Secondary alcohol
Dialkyl ether
Oxirane
Ether
Oxacycle
Organoheterocyclic compound
Hydrocarbon derivative
Alcohol
Organic oxide
Aldehyde
Organooxygen compound
Organic oxygen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	6.86	ALOGPS
logP	5.67	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	15.14	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	49.83 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	147.14 m³·mol⁻¹	ChemAxon
Polarizability	55.47 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	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

FDB001771

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

Not Available

Showing NP-Card for (3S,5R,6S)-5,6-Epoxy-5,6-dihydro-3-hydroxy-8'-apo-beta,psi-carotenal (NP0045784)

MOL for NP0045784 ((3S,5R,6S)-5,6-Epoxy-5,6-dihydro-3-hydroxy-8'-apo-beta,psi-carotenal)

3D MOL for NP0045784 ((3S,5R,6S)-5,6-Epoxy-5,6-dihydro-3-hydroxy-8'-apo-beta,psi-carotenal)

3D SDF for NP0045784 ((3S,5R,6S)-5,6-Epoxy-5,6-dihydro-3-hydroxy-8'-apo-beta,psi-carotenal)

3D-SDF for NP0045784 ((3S,5R,6S)-5,6-Epoxy-5,6-dihydro-3-hydroxy-8'-apo-beta,psi-carotenal)

PDB for NP0045784 ((3S,5R,6S)-5,6-Epoxy-5,6-dihydro-3-hydroxy-8'-apo-beta,psi-carotenal)

3D PDB for NP0045784 ((3S,5R,6S)-5,6-Epoxy-5,6-dihydro-3-hydroxy-8'-apo-beta,psi-carotenal)

SMILES for NP0045784 ((3S,5R,6S)-5,6-Epoxy-5,6-dihydro-3-hydroxy-8'-apo-beta,psi-carotenal)

INCHI for NP0045784 ((3S,5R,6S)-5,6-Epoxy-5,6-dihydro-3-hydroxy-8'-apo-beta,psi-carotenal)

Structure for NP0045784 ((3S,5R,6S)-5,6-Epoxy-5,6-dihydro-3-hydroxy-8'-apo-beta,psi-carotenal)

3D Structure for NP0045784 ((3S,5R,6S)-5,6-Epoxy-5,6-dihydro-3-hydroxy-8'-apo-beta,psi-carotenal)