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Showing NP-Card for Demethylspheroidenone (NP0050568)

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Record Information
Version2.0
Created at2022-04-27 21:57:28 UTC
Updated at2022-04-27 21:57:28 UTC
NP-MRD IDNP0050568
Secondary Accession NumbersNone
Natural Product Identification
Common NameDemethylspheroidenone
DescriptionDemethylspheroidenone 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. Thus, demethylspheroidenone is considered to be an isoprenoid. Demethylspheroidenone is found in Rhodobacter capsulatus and Rhodobacter sphaeroides. Demethylspheroidenone was first documented in 2005 (PMID: 16086104). Based on a literature review a small amount of articles have been published on Demethylspheroidenone (PMID: 18522327) (PMID: 16733729).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0050568 (Demethylspheroidenone)


  Mrv1652304272223572D          

 42 41  0  0  0  0            999 V2000
   16.9125    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6750    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4375    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1500   10.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9125   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5000   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6270   11.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1980   10.3046    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  2  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  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  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  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
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 24 31  1  0  0  0  0
 20 32  1  0  0  0  0
 16 33  1  0  0  0  0
 11 34  1  0  0  0  0
  7 35  1  0  0  0  0
  3 36  1  0  0  0  0
  1 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
M  END
Download

3D MOL for NP0050568 (Demethylspheroidenone)

Download
3D SDF for NP0050568 (Demethylspheroidenone)

  Mrv1652304272223572D          

 42 41  0  0  0  0            999 V2000
   16.9125    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6750    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    8.5737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4375    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2000    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    7.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9625    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7250    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4875    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6625    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2500    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4250    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1375    5.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6125    6.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0875    7.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3250   10.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1500   10.0026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9125   10.7171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5000   11.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6270   11.1296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1980   10.3046    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  2  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  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  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  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
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 24 31  1  0  0  0  0
 20 32  1  0  0  0  0
 16 33  1  0  0  0  0
 11 34  1  0  0  0  0
  7 35  1  0  0  0  0
  3 36  1  0  0  0  0
  1 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0050568

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C40H56O2/c1-32(2)18-13-21-35(5)24-16-27-36(6)25-14-22-33(3)19-11-12-20-34(4)23-15-26-37(7)28-17-29-38(8)30-31-39(41)40(9,10)42/h11-12,14-15,17-20,22-26,28-31,42H,13,16,21,27H2,1-10H3/b12-11+,22-14+,23-15+,28-17+,31-30+,33-19+,34-20+,35-24+,36-25+,37-26+,38-29+

> <INCHI_KEY>
YXTRGWPAUSOLAD-HMSUWCNJSA-N

> <FORMULA>
C40H56O2

> <MOLECULAR_WEIGHT>
568.886

> <EXACT_MASS>
568.428031043

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
74.76573468274265

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,26E)-2-hydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,26,30-dodecaen-3-one

> <ALOGPS_LOGP>
8.68

> <JCHEM_LOGP>
10.714665860666667

> <ALOGPS_LOGS>
-6.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.543231337044137

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4359906131768936

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
199.30800000000013

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.72e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
demethylspheroidenone

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0050568 (Demethylspheroidenone)
Download
PDB for NP0050568 (Demethylspheroidenone)
HEADER    PROTEIN                                 27-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-22         0                                  
HETATM    1  C   UNK     0      31.570  17.338   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      30.030  17.338   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      29.260  16.004   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      27.720  16.004   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      26.950  14.670   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      25.410  14.670   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      24.640  13.337   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      23.100  13.337   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      22.330  12.003   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.790  12.003   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      20.020  10.669   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      17.710   9.336   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      15.400   8.002   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.860   8.002   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.090   6.668   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.780   5.335   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.470   4.001   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.850   4.001   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.470   6.668   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.090   9.336   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      20.790   9.336   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      25.410  12.003   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      30.030  14.670   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      32.340  18.672   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      33.880  18.672   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      31.570  20.005   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      30.800  21.339   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      32.904  20.775   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      30.236  19.235   0.000  0.00  0.00           C+0
CONECT    1    2   37                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   36                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   35                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   34                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   33                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   32                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   31                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   24                                                            
CONECT   32   20                                                            
CONECT   33   16                                                            
CONECT   34   11                                                            
CONECT   35    7                                                            
CONECT   36    3                                                            
CONECT   37    1   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41   42                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   39                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   82    0
END

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3D PDB for NP0050568 (Demethylspheroidenone)
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SMILES for NP0050568 (Demethylspheroidenone)
CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C(=O)C(C)(C)O
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INCHI for NP0050568 (Demethylspheroidenone)
InChI=1S/C40H56O2/c1-32(2)18-13-21-35(5)24-16-27-36(6)25-14-22-33(3)19-11-12-20-34(4)23-15-26-37(7)28-17-29-38(8)30-31-39(41)40(9,10)42/h11-12,14-15,17-20,22-26,28-31,42H,13,16,21,27H2,1-10H3/b12-11+,22-14+,23-15+,28-17+,31-30+,33-19+,34-20+,35-24+,36-25+,37-26+,38-29+
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SynonymsNot Available
Chemical FormulaC40H56O2
Average Mass568.8860 Da
Monoisotopic Mass568.42803 Da
IUPAC Name(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,26E)-2-hydroxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,26,30-dodecaen-3-one
Traditional Namedemethylspheroidenone
CAS Registry NumberNot Available
SMILES
CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C(\C)=C\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C(=O)C(C)(C)O
InChI Identifier
InChI=1S/C40H56O2/c1-32(2)18-13-21-35(5)24-16-27-36(6)25-14-22-33(3)19-11-12-20-34(4)23-15-26-37(7)28-17-29-38(8)30-31-39(41)40(9,10)42/h11-12,14-15,17-20,22-26,28-31,42H,13,16,21,27H2,1-10H3/b12-11+,22-14+,23-15+,28-17+,31-30+,33-19+,34-20+,35-24+,36-25+,37-26+,38-29+
InChI KeyYXTRGWPAUSOLAD-HMSUWCNJSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Rhodobacter capsulatus--
Rhodobacter sphaeroides--
Chemical Taxonomy
Description 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
    • 

  • Acyloin
    • 

  • Alpha,beta-unsaturated ketone
    • 

  • Tertiary alcohol
    • 

  • Enone
    • 

  • Alpha-hydroxy ketone
    • 

  • Acryloyl-group
    • 

  • Ketone
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Alcohol
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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
logP8.68ALOGPS
logP10.71ChemAxon
logS-6.2ALOGPS
pKa (Strongest Acidic)13.54ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity199.31 m³·mol⁻¹ChemAxon
Polarizability74.77 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00000924  
Chemspider ID17220937  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16061268  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Maeda I, Yamashiro H, Yoshioka D, Onodera M, Ueda S, Miyasaka H, Umeda F, Kawase M, Takaichi S, Yagi K: Unusual accumulation of demethylspheroidene in anaerobic-phototrophic growth of crtA-deleted mutants of Rhodovulum sulfidophilum. Curr Microbiol. 2005 Sep;51(3):193-7. doi: 10.1007/s00284-005-4560-3. Epub 2005 Aug 2. [PubMed:16086104  ] 
  2. Boldareva EN, Akimov VN, Boichenko VA, Stadnichuk IN, Moskalenko AA, Makhneva ZK, Gorlenko VM: [Rhodobaca barguzinensis sp. nov., a new alkaliphilic purple nonsulfur bacterium isolated from a soda lake of the Barguzin Valley (Buryat Republic, eastern Siberia)]. Mikrobiologiia. 2008 Mar-Apr;77(2):241-54. [PubMed:18522327  ] 
  3. Fujimoto H, Wakabayashi M, Yamashiro H, Maeda I, Isoda K, Kondoh M, Kawase M, Miyasaka H, Yagi K: Whole-cell arsenite biosensor using photosynthetic bacterium Rhodovulum sulfidophilum. Rhodovulum sulfidophilum as an arsenite biosensor. Appl Microbiol Biotechnol. 2006 Nov;73(2):332-8. doi: 10.1007/s00253-006-0483-6.  Epub 2006 May 30. [PubMed:16733729  ]