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Showing NP-Card for Demethylspheroidene (NP0050567)

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Record Information
Version2.0
Created at2022-04-27 21:57:27 UTC
Updated at2022-04-27 21:57:27 UTC
NP-MRD IDNP0050567
Secondary Accession NumbersNone
Natural Product Identification
Common NameDemethylspheroidene
DescriptionDemethylspheroidene 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, demethylspheroidene is considered to be an isoprenoid lipid molecule. Demethylspheroidene is found in Myxococcus xanthus, Rhodobacter capsulatus and Rhodobacter sphaeroides. Demethylspheroidene was first documented in 1980 (PMID: 7358679). Demethylspheroidene is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral (PMID: 16086104) (PMID: 16158287) (PMID: 16228308).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0050567 (Demethylspheroidene)

 
  Mrv1533006051514562D          
 
 41 40  0  0  0  0            999 V2000
    7.2817  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9963  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7109  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4255  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1401  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8547  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5694  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2839  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9985  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7131  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4277  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1423  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8569  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5715  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2861  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0007  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7153  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4299  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1446  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8591  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5737  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2883  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0029  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7175  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4322  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1468  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8614  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5485  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2631  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9777  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6923  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4069  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9963  -10.8269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8547  -10.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7131  -10.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5715  -10.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1446  -12.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0029  -12.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8614  -12.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6923  -12.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2824  -11.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  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  2  0  0  0  0
 11 12  1  0  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
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  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  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
  2 33  1  0  0  0  0
  6 34  1  0  0  0  0
 10 35  1  0  0  0  0
 14 36  1  0  0  0  0
 19 37  1  0  0  0  0
 23 38  1  0  0  0  0
 27 39  1  0  0  0  0
 31 40  1  0  0  0  0
  2 41  1  0  0  0  0
M  END
Download

3D MOL for NP0050567 (Demethylspheroidene)

Download
3D SDF for NP0050567 (Demethylspheroidene)
 
  Mrv1533006051514562D          
 
 41 40  0  0  0  0            999 V2000
    7.2817  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9963  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7109  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4255  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1401  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8547  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5694  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2839  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9985  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7131  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4277  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1423  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8569  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5715  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2861  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0007  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7153  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4299  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1446  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8591  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5737  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2883  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0029  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7175  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4322  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1468  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8614  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5485  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2631  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.9777  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6923  -12.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4069  -11.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9963  -10.8269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8547  -10.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7131  -10.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5715  -10.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1446  -12.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0029  -12.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8614  -12.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6923  -12.8882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2824  -11.2393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  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  2  0  0  0  0
 11 12  1  0  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
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  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  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
  2 33  1  0  0  0  0
  6 34  1  0  0  0  0
 10 35  1  0  0  0  0
 14 36  1  0  0  0  0
 19 37  1  0  0  0  0
 23 38  1  0  0  0  0
 27 39  1  0  0  0  0
 31 40  1  0  0  0  0
  2 41  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0050567

> <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\CC(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C40H58O/c1-33(2)19-13-22-36(5)25-16-28-37(6)26-14-23-34(3)20-11-12-21-35(4)24-15-27-38(7)29-17-30-39(8)31-18-32-40(9,10)41/h11-12,14-15,17-21,23-27,29-31,41H,13,16,22,28,32H2,1-10H3/b12-11+,23-14+,24-15+,29-17+,31-18+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+

> <INCHI_KEY>
IKOGZSUEGBDVQU-XZXJNJSQSA-N

> <FORMULA>
C40H58O

> <MOLECULAR_WEIGHT>
554.903

> <EXACT_MASS>
554.448766488

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
99

> <JCHEM_AVERAGE_POLARIZABILITY>
74.1416842973792

> <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)-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,26,30-dodecaen-2-ol

> <ALOGPS_LOGP>
9.08

> <JCHEM_LOGP>
10.866296615666663

> <ALOGPS_LOGS>
-6.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.567969329699817

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2381702151892995

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
198.79210000000015

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.59e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
demethylspheroidene

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0050567 (Demethylspheroidene)
Download
PDB for NP0050567 (Demethylspheroidene)
HEADER    PROTEIN                                 05-JUN-15   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-JUN-15         0                                  
HETATM    1  C   UNK     0      13.592 -22.519   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.926 -21.749   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.260 -22.519   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.594 -21.749   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      18.928 -22.519   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.262 -21.749   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.596 -22.519   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.930 -21.749   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.264 -22.519   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.598 -21.749   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      26.932 -22.519   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      28.266 -21.749   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      29.600 -22.519   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      30.934 -21.749   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      32.267 -22.519   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      33.601 -21.749   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      34.935 -22.519   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      36.269 -21.749   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      37.603 -22.519   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      38.937 -21.749   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      40.271 -22.519   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      41.605 -21.749   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      42.939 -22.519   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      44.273 -21.749   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      45.607 -22.519   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      46.941 -21.749   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      48.275 -22.519   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      49.557 -21.749   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      50.891 -22.519   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      52.225 -21.749   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      53.559 -22.519   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      54.893 -21.749   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      14.926 -20.210   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      20.262 -20.210   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      25.598 -20.210   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      30.934 -20.210   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      37.603 -24.058   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      42.939 -24.058   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      48.275 -24.058   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      53.559 -24.058   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.594 -20.980   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   33   41                                             
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   34                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   35                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   36                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   37                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   38                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   39                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   40                                                  
CONECT   32   31                                                            
CONECT   33    2                                                            
CONECT   34    6                                                            
CONECT   35   10                                                            
CONECT   36   14                                                            
CONECT   37   19                                                            
CONECT   38   23                                                            
CONECT   39   27                                                            
CONECT   40   31                                                            
CONECT   41    2                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   80    0
END

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3D PDB for NP0050567 (Demethylspheroidene)
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SMILES for NP0050567 (Demethylspheroidene)
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\CC(C)(C)O
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INCHI for NP0050567 (Demethylspheroidene)
InChI=1S/C40H58O/c1-33(2)19-13-22-36(5)25-16-28-37(6)26-14-23-34(3)20-11-12-21-35(4)24-15-27-38(7)29-17-30-39(8)31-18-32-40(9,10)41/h11-12,14-15,17-21,23-27,29-31,41H,13,16,22,28,32H2,1-10H3/b12-11+,23-14+,24-15+,29-17+,31-18+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+
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Synonyms
ValueSource
(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,26E)-2,6,10,14,19,23,27,31-Octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,26,30-dodecaen-2-olChEBI
Chemical FormulaC40H58O
Average Mass554.9030 Da
Monoisotopic Mass554.44877 Da
IUPAC Name(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,26E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,26,30-dodecaen-2-ol
Traditional Namedemethylspheroidene
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\CC(C)(C)O
InChI Identifier
InChI=1S/C40H58O/c1-33(2)19-13-22-36(5)25-16-28-37(6)26-14-23-34(3)20-11-12-21-35(4)24-15-27-38(7)29-17-30-39(8)31-18-32-40(9,10)41/h11-12,14-15,17-21,23-27,29-31,41H,13,16,22,28,32H2,1-10H3/b12-11+,23-14+,24-15+,29-17+,31-18+,34-20+,35-21+,36-25+,37-26+,38-27+,39-30+
InChI KeyIKOGZSUEGBDVQU-XZXJNJSQSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Myxococcus xanthusBacteria
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
    • 

  • Tertiary alcohol
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • 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
logP9.08ALOGPS
logP10.87ChemAxon
logS-6.1ALOGPS
pKa (Strongest Acidic)18.57ChemAxon
pKa (Strongest Basic)-1.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity198.79 m³·mol⁻¹ChemAxon
Polarizability74.14 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 IDC00000923  
Chemspider IDNot Available
KEGG Compound IDC15898  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound16061251  
PDB IDNot Available
ChEBI ID62505  
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. Maeda I, Yamashiro H, Yoshioka D, Onodera M, Ueda S, Kawase M, Miyasaka H, Yagi K: Colorimetric dimethyl sulfide sensor using Rhodovulum sulfidophilum cells based on intrinsic pigment conversion by CrtA. Appl Microbiol Biotechnol. 2006 Apr;70(4):397-402. doi: 10.1007/s00253-005-0117-4. Epub 2005 Sep 13. [PubMed:16158287  ] 
  3. Takaichi S, Jung DO, Madigan MT: Accumulation of unusual carotenoids in the spheroidene pathway, demethylspheroidene and demethylspheroidenone, in an alkaliphilic purple nonsulfur bacterium Rhodobaca bogoriensis. Photosynth Res. 2001;67(3):207-14. doi: 10.1023/A:1010666406176. [PubMed:16228308  ] 
  4. Scolnik PA, Walker MA, Marrs BL: Biosynthesis of carotenoids derived from neurosporene in Rhodopseudomonas capsulata. J Biol Chem. 1980 Mar 25;255(6):2427-32. [PubMed:7358679  ]