NP-MRD: Showing NP-Card for 3,3',4,4'-Tetradehydro-1,1',2,2'-tetrahydro-1,1'-dihydroxy-psi,psi-carotene (NP0065701)

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Record Information

Version

2.0

Created at

2022-04-28 09:54:02 UTC

Updated at

2022-04-28 09:54:02 UTC

NP-MRD ID

NP0065701

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,3',4,4'-Tetradehydro-1,1',2,2'-tetrahydro-1,1'-dihydroxy-psi,psi-carotene

Description

1,1'-(Oh)2-3,4,3',4'-tetradehydrolycopene 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, 1,1'-(OH)2-3,4,3',4'-tetradehydrolycopene is considered to be an isoprenoid. 3,3',4,4'-Tetradehydro-1,1',2,2'-tetrahydro-1,1'-dihydroxy-psi,psi-carotene is found in Lyophyllum fumosum and Polyangium fumosum. Based on a literature review very few articles have been published on 1,1'-(oh)2-3,4,3',4'-tetradehydrolycopene.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652304282211542D          

 42 41  0  0  0  0            999 V2000
   12.3750    7.1447    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
   13.6125    7.8592    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
   14.8500    8.5737    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
   16.0875    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9125    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7375    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9125   10.1131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9125    8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    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
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    5.7158    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  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  4 12  1  0  0  0  0
  1 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  2  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  2  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
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 30 38  1  0  0  0  0
 26 39  1  0  0  0  0
 22 40  1  0  0  0  0
 17 41  1  0  0  0  0
 13 42  1  0  0  0  0
M  END


  Mrv1652304282211542D          

 42 41  0  0  0  0            999 V2000
   12.3750    7.1447    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
   13.6125    7.8592    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
   14.8500    8.5737    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
   16.0875    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9125    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7375    9.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9125   10.1131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.9125    8.4631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8500    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
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    4.2868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750    5.7158    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  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  4 12  1  0  0  0  0
  1 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  2  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  2  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
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 34 37  1  0  0  0  0
 30 38  1  0  0  0  0
 26 39  1  0  0  0  0
 22 40  1  0  0  0  0
 17 41  1  0  0  0  0
 13 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0065701

> <DATABASE_NAME>
NP-MRD

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

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

> <INCHI_KEY>
IQIARCSIQXDGQJ-BYFNTCMGSA-N

> <FORMULA>
C40H56O2

> <MOLECULAR_WEIGHT>
568.886

> <EXACT_MASS>
568.428031043

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
76.11524270089657

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene-2,31-diol

> <ALOGPS_LOGP>
8.41

> <JCHEM_LOGP>
9.076918098666667

> <ALOGPS_LOGS>
-5.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.567969329699817

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.567969329699817

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9371402195253181

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
202.01140000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.06e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene-2,31-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      23.100  13.337   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      24.640  13.337   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      25.410  14.670   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      26.950  14.670   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      27.720  16.004   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      29.260  16.004   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      30.030  17.338   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      31.570  17.338   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      33.110  17.338   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      31.570  18.878   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      31.570  15.798   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      27.720  13.337   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      22.330  12.003   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.790  12.003   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      20.020  10.669   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      17.710   9.336   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.170   9.336   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.400   8.002   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      13.860   8.002   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.090   6.668   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      11.550   6.668   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.780   5.335   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.240   5.335   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.470   4.001   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.000  -2.667   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.770  -4.001   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.334  -3.437   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       1.334  -1.897   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.160   5.335   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.780   8.002   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      18.480   8.002   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      23.100  10.669   0.000  0.00  0.00           C+0
CONECT    1    2   13                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   12                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
CONECT   12    4                                                            
CONECT   13    1   14   42                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   41                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   40                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   39                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   38                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36   37                                             
CONECT   35   34                                                            
CONECT   36   34                                                            
CONECT   37   34                                                            
CONECT   38   30                                                            
CONECT   39   26                                                            
CONECT   40   22                                                            
CONECT   41   17                                                            
CONECT   42   13                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   82    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₅₆O₂

Average Mass

568.8860 Da

Monoisotopic Mass

568.42803 Da

IUPAC Name

(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene-2,31-diol

Traditional Name

(4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E,26E,28E)-2,6,10,14,19,23,27,31-octamethyldotriaconta-4,6,8,10,12,14,16,18,20,22,24,26,28-tridecaene-2,31-diol

CAS Registry Number

Not Available

SMILES

C\C(\C=C\CC(C)(C)O)=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)/C=C/CC(C)(C)O

InChI Identifier

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

InChI Key

IQIARCSIQXDGQJ-BYFNTCMGSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Lyophyllum fumosum	Fungi	KNApSAcK
Polyangium fumosum	LOTUS Database	35616633

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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Tetraterpenoids

Direct Parent

Xanthophylls

Alternative Parents

Substituents

Xanthophyll
Tertiary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

C40 isoprenoids (tetraterpenes) (LMPR01070179 )

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	8.41	ALOGPS
logP	9.08	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	18.57	ChemAxon
pKa (Strongest Basic)	-0.94	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	202.01 m³·mol⁻¹	ChemAxon
Polarizability	76.12 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	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

Not Available

KNApSAcK ID

C00022890

Chemspider ID

24823156

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12299936

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 3,3',4,4'-Tetradehydro-1,1',2,2'-tetrahydro-1,1'-dihydroxy-psi,psi-carotene (NP0065701)

MOL for NP0065701 (3,3',4,4'-Tetradehydro-1,1',2,2'-tetrahydro-1,1'-dihydroxy-psi,psi-carotene)

3D MOL for NP0065701 (3,3',4,4'-Tetradehydro-1,1',2,2'-tetrahydro-1,1'-dihydroxy-psi,psi-carotene)

3D SDF for NP0065701 (3,3',4,4'-Tetradehydro-1,1',2,2'-tetrahydro-1,1'-dihydroxy-psi,psi-carotene)

3D-SDF for NP0065701 (3,3',4,4'-Tetradehydro-1,1',2,2'-tetrahydro-1,1'-dihydroxy-psi,psi-carotene)

PDB for NP0065701 (3,3',4,4'-Tetradehydro-1,1',2,2'-tetrahydro-1,1'-dihydroxy-psi,psi-carotene)

3D PDB for NP0065701 (3,3',4,4'-Tetradehydro-1,1',2,2'-tetrahydro-1,1'-dihydroxy-psi,psi-carotene)

SMILES for NP0065701 (3,3',4,4'-Tetradehydro-1,1',2,2'-tetrahydro-1,1'-dihydroxy-psi,psi-carotene)

INCHI for NP0065701 (3,3',4,4'-Tetradehydro-1,1',2,2'-tetrahydro-1,1'-dihydroxy-psi,psi-carotene)

Structure for NP0065701 (3,3',4,4'-Tetradehydro-1,1',2,2'-tetrahydro-1,1'-dihydroxy-psi,psi-carotene)

3D Structure for NP0065701 (3,3',4,4'-Tetradehydro-1,1',2,2'-tetrahydro-1,1'-dihydroxy-psi,psi-carotene)