NP-MRD: Showing NP-Card for 3,6-Epoxy-5,5',6,6'-tetrahydro-b,b-carotene-3',5,5',6'-tetrol (NP0337758)

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Record Information

Version

2.0

Created at

2024-09-11 12:17:45 UTC

Updated at

2024-09-11 12:17:46 UTC

NP-MRD ID

NP0337758

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,6-Epoxy-5,5',6,6'-tetrahydro-b,b-carotene-3',5,5',6'-tetrol

Description

Based on a literature review very few articles have been published on 3,6-Epoxy-5,5',6,6'-tetrahydro-b,b-carotene-3',5,5',6'-tetrol.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 05262314492D          

 45 47  0  0  0  0            999 V2000
   -8.6177   -0.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6177   -1.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9053   -1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1947   -1.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1947   -0.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9053    0.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4804    0.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7641   -0.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0517    0.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3354   -0.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0517    0.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6229    0.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9084   -0.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1960    0.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4778   -0.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.4932    0.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9035   -0.8028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3976   -1.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6094   -1.8003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7654    0.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0490   -0.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6634    0.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3796   -0.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3796   -1.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8084   -0.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5189    0.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2371   -0.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9496    0.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2371   -1.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660   -0.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4767    0.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4767    0.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7622    0.5662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4767    1.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6177    1.3884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 37 43  1  0  0  0  0
 38 39  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
M  END


  Mrv2104 05262314492D          

 45 47  0  0  0  0            999 V2000
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   -8.6177   -1.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9053   -1.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1947   -1.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1947   -0.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9053    0.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4804    0.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7641   -0.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0517    0.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3354   -0.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0517    0.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6229    0.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9084   -0.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1960    0.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4778   -0.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1960    0.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3193    0.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4932    0.7338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9035   -0.8028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3976   -1.0012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6094   -1.8003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7654    0.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0490   -0.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6634    0.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3796   -0.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0920    0.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3796   -1.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8084   -0.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5189    0.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2371   -0.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9496    0.0212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2371   -1.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6660   -0.3908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4767    0.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1891   -0.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9053    0.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9053    0.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1891    1.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4767    0.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7622    0.5662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7622    1.3884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4767    1.8003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6177    1.3884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
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  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
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  6 17  1  0  0  0  0
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  7  8  2  0  0  0  0
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 35 44  1  0  0  0  0
 35 45  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
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 38 39  1  0  0  0  0
 39 41  1  0  0  0  0
 39 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337758

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(\C=C\C=C(/C)\C=C\C12OC(CC1(C)C)CC2(C)O)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1(O)C(C)(C)CC(O)CC1(C)O

> <INCHI_IDENTIFIER>
InChI=1/C40H58O5/c1-29(17-13-19-31(3)21-23-39(44)35(5,6)25-33(41)26-37(39,9)42)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)27-34(45-40)28-38(40,10)43/h11-24,33-34,41-44H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+

> <INCHI_KEY>
VIOJJXRZEGPFSJ-DKLMTRRANA-N

> <FORMULA>
C40H58O5

> <MOLECULAR_WEIGHT>
618.899

> <EXACT_MASS>
618.428424968

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
75.84367365742543

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-{2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl}-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,6,6-trimethylcyclohexane-1,2,4-triol

> <JCHEM_LOGP>
6.095757538333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.701298811366346

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.842765467243959

> <JCHEM_PKA_STRONGEST_BASIC>
-2.737440620218127

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
195.83710000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-{2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl}-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,6,6-trimethylcyclohexane-1,2,4-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  C   UNK     0     -16.086  -0.729   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -16.086  -2.271   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -14.757  -3.041   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -13.430  -2.271   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -13.430  -0.729   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -14.757   0.036   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -12.097   0.040   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -10.760  -0.729   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.430   0.040   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -8.093  -0.729   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -9.430   1.578   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.763   0.040   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.429  -0.729   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.099   0.040   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.759  -0.729   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.099   1.578   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -15.529   1.370   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -13.987   1.370   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0     -14.753  -1.499   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0     -11.942  -1.869   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0     -12.338  -3.361   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      -1.429   0.040   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.091  -0.729   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.238   0.040   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.575  -0.729   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.905   0.040   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.575  -2.271   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.242  -0.729   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.569   0.040   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.909  -0.729   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.239   0.040   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.909  -2.271   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.577  -0.729   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.090   0.288   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.420  -0.489   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.757   0.288   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.757   1.819   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.420   2.592   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.090   1.819   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      10.756   1.057   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      10.756   2.592   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      12.090   3.361   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      16.086   2.592   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      12.651  -1.826   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      14.189  -1.826   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   19                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   20   21                                             
CONECT    5    4    6    7   19                                             
CONECT    6    1    5   17   18                                             
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9   12                                                       
CONECT   11    9                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14   22                                                       
CONECT   16   14                                                            
CONECT   17    6                                                            
CONECT   18    6                                                            
CONECT   19    2    5                                                       
CONECT   20    4                                                            
CONECT   21    4                                                            
CONECT   22   15   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25   28                                                       
CONECT   27   25                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30   33                                                       
CONECT   32   30                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35   39   40                                             
CONECT   35   34   36   44   45                                             
CONECT   36   35   37                                                       
CONECT   37   36   38   43                                                  
CONECT   38   37   39                                                       
CONECT   39   34   38   41   42                                             
CONECT   40   34                                                            
CONECT   41   39                                                            
CONECT   42   39                                                            
CONECT   43   37                                                            
CONECT   44   35                                                            
CONECT   45   35                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₅₈O₅

Average Mass

618.8990 Da

Monoisotopic Mass

618.42842 Da

IUPAC Name

1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-{2-hydroxy-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-1-yl}-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,6,6-trimethylcyclohexane-1,2,4-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

C\C(\C=C\C=C(/C)\C=C\C12OC(CC1(C)C)CC2(C)O)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1(O)C(C)(C)CC(O)CC1(C)O

InChI Identifier

InChI=1/C40H58O5/c1-29(17-13-19-31(3)21-23-39(44)35(5,6)25-33(41)26-37(39,9)42)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)27-34(45-40)28-38(40,10)43/h11-24,33-34,41-44H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+

InChI Key

VIOJJXRZEGPFSJ-DKLMTRRANA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Classification

Not classified

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	6.1	ChemAxon
pKa (Strongest Acidic)	12.84	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	90.15 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	195.84 m³·mol⁻¹	ChemAxon
Polarizability	75.84 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

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 3,6-Epoxy-5,5',6,6'-tetrahydro-b,b-carotene-3',5,5',6'-tetrol (NP0337758)

MOL for NP0337758 (3,6-Epoxy-5,5',6,6'-tetrahydro-b,b-carotene-3',5,5',6'-tetrol)

3D MOL for NP0337758 (3,6-Epoxy-5,5',6,6'-tetrahydro-b,b-carotene-3',5,5',6'-tetrol)

3D SDF for NP0337758 (3,6-Epoxy-5,5',6,6'-tetrahydro-b,b-carotene-3',5,5',6'-tetrol)

3D-SDF for NP0337758 (3,6-Epoxy-5,5',6,6'-tetrahydro-b,b-carotene-3',5,5',6'-tetrol)

PDB for NP0337758 (3,6-Epoxy-5,5',6,6'-tetrahydro-b,b-carotene-3',5,5',6'-tetrol)

3D PDB for NP0337758 (3,6-Epoxy-5,5',6,6'-tetrahydro-b,b-carotene-3',5,5',6'-tetrol)

SMILES for NP0337758 (3,6-Epoxy-5,5',6,6'-tetrahydro-b,b-carotene-3',5,5',6'-tetrol)

INCHI for NP0337758 (3,6-Epoxy-5,5',6,6'-tetrahydro-b,b-carotene-3',5,5',6'-tetrol)

Structure for NP0337758 (3,6-Epoxy-5,5',6,6'-tetrahydro-b,b-carotene-3',5,5',6'-tetrol)

3D Structure for NP0337758 (3,6-Epoxy-5,5',6,6'-tetrahydro-b,b-carotene-3',5,5',6'-tetrol)