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Showing NP-Card for E,e-Carotene-3,3'-dione (NP0334703)

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Record Information
Version2.0
Created at2024-09-10 19:35:47 UTC
Updated at2024-09-10 19:35:48 UTC
NP-MRD IDNP0334703
Secondary Accession NumbersNone
Natural Product Identification
Common NameE,e-Carotene-3,3'-dione
DescriptionE,e-Carotene-3,3'-dione belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone. E,e-Carotene-3,3'-dione was first documented in 2023 (PMID: 37843028). Based on a literature review very few articles have been published on E,e-Carotene-3,3'-dione.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334703 (E,e-Carotene-3,3'-dione)


  Mrv2104 05252322082D          

 42 43  0  0  0  0            999 V2000
   -3.5724   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7679   -6.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0117   -7.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7679    6.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0117    7.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
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  9  5  1  0  0  0  0
 10  3  2  0  0  0  0
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 12 11  2  0  0  0  0
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 39 34  1  0  0  0  0
 40 34  1  0  0  0  0
 41 38  2  0  0  0  0
 42 35  1  0  0  0  0
M  END
Download

3D MOL for NP0334703 (E,e-Carotene-3,3'-dione)

Download
3D SDF for NP0334703 (E,e-Carotene-3,3'-dione)

  Mrv2104 05252322082D          

 42 43  0  0  0  0            999 V2000
   -3.5724   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7679   -6.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0117   -7.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7679    6.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0117    7.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  2  0  0  0  0
  6  5  1  0  0  0  0
  6  1  1  0  0  0  0
  7  1  1  0  0  0  0
  8  1  1  0  0  0  0
  9  5  1  0  0  0  0
 10  3  2  0  0  0  0
 11  6  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17 16  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 20 18  1  0  0  0  0
 21 19  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 24 23  2  0  0  0  0
 25 24  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  2  0  0  0  0
 28 27  1  0  0  0  0
 29 28  2  0  0  0  0
 30 29  1  0  0  0  0
 31 30  2  0  0  0  0
 32 31  1  0  0  0  0
 33 29  1  0  0  0  0
 34 32  1  0  0  0  0
 35 32  1  0  0  0  0
 36 35  2  0  0  0  0
 37 34  1  0  0  0  0
 38 36  1  0  0  0  0
 39 38  1  0  0  0  0
 39 34  1  0  0  0  0
 40 34  1  0  0  0  0
 41 38  2  0  0  0  0
 42 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0334703

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(\C=C\C=C(/C)\C=C\C1C(C)=CC(=O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1C(C)=CC(=O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1/C40H52O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-26,37-38H,27-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+

> <INCHI_KEY>
IMFOMPZKWQBDLQ-DKLMTRRANA-N

> <FORMULA>
C40H52O2

> <MOLECULAR_WEIGHT>
564.854

> <EXACT_MASS>
564.396730914

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
71.63200392800226

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-2-en-1-one

> <JCHEM_LOGP>
9.572451591333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.061422914011064

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.459362922683106

> <JCHEM_PKA_STRONGEST_BASIC>
-4.5058655287530005

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
193.3812000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-2-en-1-one

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0334703 (E,e-Carotene-3,3'-dione)
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PDB for NP0334703 (E,e-Carotene-3,3'-dione)
HEADER    PROTEIN                                 25-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-MAY-23         0                                  
HETATM    1  C   UNK     0      -6.668 -12.320   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.002 -13.090   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.336 -12.320   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.336 -10.780   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.002 -10.010   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.668 -10.780   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.167 -12.661   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.622 -13.450   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.002  -8.470   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0     -10.669 -13.090   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -5.335 -10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335  -8.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001  -7.700   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.001  -6.160   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667  -8.470   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667  -5.390   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667  -3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334  -1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000  -3.850   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334   3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667   3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   3.850   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667   5.390   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001   6.160   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001   7.700   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.335   8.470   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.335  10.010   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.668  10.780   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.667   8.470   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.668  12.320   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       8.002  10.010   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       9.336  10.780   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.167  12.661   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.336  12.320   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       8.002  13.090   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.622  13.450   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      10.669  13.090   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       8.002   8.470   0.000  0.00  0.00           C+0
CONECT    1    2    6    7    8                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    1   11                                                  
CONECT    7    1                                                            
CONECT    8    1                                                            
CONECT    9    5                                                            
CONECT   10    3                                                            
CONECT   11    6   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13   16                                                       
CONECT   15   13                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18   21                                                       
CONECT   20   18                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24   27                                                       
CONECT   26   24                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   33                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   34   35                                                  
CONECT   33   29                                                            
CONECT   34   32   37   39   40                                             
CONECT   35   32   36   42                                                  
CONECT   36   35   38                                                       
CONECT   37   34                                                            
CONECT   38   36   39   41                                                  
CONECT   39   38   34                                                       
CONECT   40   34                                                            
CONECT   41   38                                                            
CONECT   42   35                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   86    0
END

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3D PDB for NP0334703 (E,e-Carotene-3,3'-dione)
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SMILES for NP0334703 (E,e-Carotene-3,3'-dione)
C\C(\C=C\C=C(/C)\C=C\C1C(C)=CC(=O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1C(C)=CC(=O)CC1(C)C
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INCHI for NP0334703 (E,e-Carotene-3,3'-dione)
InChI=1/C40H52O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-26,37-38H,27-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+
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SynonymsNot Available
Chemical FormulaC40H52O2
Average Mass564.8540 Da
Monoisotopic Mass564.39673 Da
IUPAC Name3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-2-en-1-one
Traditional Name3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-2-en-1-one
CAS Registry NumberNot Available
SMILES
C\C(\C=C\C=C(/C)\C=C\C1C(C)=CC(=O)CC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1C(C)=CC(=O)CC1(C)C
InChI Identifier
InChI=1/C40H52O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-26,37-38H,27-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+
InChI KeyIMFOMPZKWQBDLQ-DKLMTRRANA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as xanthophylls. These are carotenoids containing an oxygenated carotene backbone. Carotenes are characterized by the presence of two end-groups (mostly cyclohexene rings, but also cyclopentene rings or acyclic groups) linked by a long branched alkyl chain. Carotenes belonging form a subgroup of the carotenoids family. Xanthophylls arise by oxygenation of the carotene backbone.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassTetraterpenoids  
Direct ParentXanthophylls  
Alternative Parents
Substituents
  • Xanthophyll
    • 

  • Cyclohexenone
    • 

  • Cyclic ketone
    • 

  • Ketone
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
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
logP9.57ChemAxon
pKa (Strongest Acidic)18.46ChemAxon
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity193.38 m³·mol⁻¹ChemAxon
Polarizability71.63 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
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. Sanchez-Espirilla S, Pereira-Vega A, Callejon-Leblic B, Diaz-Olivares I, Santana R, Gotera Rivera C, Gomez-Ariza JL, Lopez-Campos JL, Blanco-Orozco AI, Seijo L, Rodriguez M, Padron Fraysse LA, Herrera-Chilla A, Peces-Barba G, Barrera TG: Untargeted Metabolomic Study of Lung Cancer Patients after Surgery with Curative Intent. J Proteome Res. 2023 Nov 3;22(11):3499-3507. doi: 10.1021/acs.jproteome.3c00356.  Epub 2023 Oct 16. [PubMed:37843028  ]