NP-MRD: Showing NP-Card for 3,6-Epoxide-5-hydroxy-5,6-dihydrozeaxanthin (NP0046472)

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Record Information

Version

1.0

Created at

2022-03-17 20:02:56 UTC

Updated at

2022-03-17 20:02:56 UTC

NP-MRD ID

NP0046472

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,6-Epoxide-5-hydroxy-5,6-dihydrozeaxanthin

Description

3,6-Epoxide-5-hydroxy-5,6-dihydrozeaxanthin 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, 3,6-epoxide-5-hydroxy-5,6-dihydrozeaxanthin is considered to be an isoprenoid lipid molecule. 3,6-Epoxide-5-hydroxy-5,6-dihydrozeaxanthin is found in Capsicum annuum var. longum and Cucurbita maxima . 3,6-Epoxide-5-hydroxy-5,6-dihydrozeaxanthin is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241212522D          

 43 45  0  0  0  0            999 V2000
   -7.0702    1.1615    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3557    1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6413    1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9268    1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2123    1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4979    1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7834    1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0689    1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3544    1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6400    1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0745    1.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7890    1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5034    1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2179    1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9324    1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3612    1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0758    1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7903    1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7847    1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4991    1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4991    0.3365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7847   -0.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0702    0.3365    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8495   -0.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3680    2.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3722    2.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9268    2.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0689    2.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5034    0.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3613    0.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8671    0.9480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3352    0.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5048    1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2192    2.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5048    2.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2192    1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9337    1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9337    2.3990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7903    2.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8067    0.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6317    0.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6482    2.8115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  2  3  2  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
 24  1  1  0  0  0  0
 20  1  1  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  1  0  0  0  0
 24 25  1  1  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
  4 28  1  0  0  0  0
  8 29  1  0  0  0  0
 13 30  1  0  0  0  0
 17 31  1  0  0  0  0
  1 32  1  1  0  0  0
 22 32  1  1  0  0  0
 24 33  1  6  0  0  0
 19 34  1  0  0  0  0
 36 34  2  0  0  0  0
 34 37  1  0  0  0  0
 35 36  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
 37 41  1  0  0  0  0
 37 42  1  0  0  0  0
 39 43  1  1  0  0  0
M  END


  Mrv0541 02241212522D          

 43 45  0  0  0  0            999 V2000
   -7.0702    1.1615    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3557    1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6413    1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9268    1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2123    1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4979    1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7834    1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0689    1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3544    1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6400    1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0745    1.1616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7890    1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5034    1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2179    1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9324    1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6469    1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3612    1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0758    1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7903    1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7847    1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4991    1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4991    0.3365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7847   -0.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0702    0.3365    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.8495   -0.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3680    2.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3722    2.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9268    2.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0689    2.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5034    0.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3613    0.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8671    0.9480    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3352    0.1972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5048    1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2192    2.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5048    2.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2192    1.1615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9337    1.5740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9337    2.3990    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7903    2.8115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8067    0.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6317    0.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6482    2.8115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  2  3  2  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
 24  1  1  0  0  0  0
 20  1  1  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  1  0  0  0  0
 24 25  1  1  0  0  0
 20 26  1  0  0  0  0
 20 27  1  0  0  0  0
  4 28  1  0  0  0  0
  8 29  1  0  0  0  0
 13 30  1  0  0  0  0
 17 31  1  0  0  0  0
  1 32  1  1  0  0  0
 22 32  1  1  0  0  0
 24 33  1  6  0  0  0
 19 34  1  0  0  0  0
 36 34  2  0  0  0  0
 34 37  1  0  0  0  0
 35 36  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
 37 41  1  0  0  0  0
 37 42  1  0  0  0  0
 39 43  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0046472

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@@H]1CC(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@]23O[C@@H](CC2(C)C)C[C@@]3(C)O)C(C)(C)C1

> <INCHI_IDENTIFIER>
InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(43-40)28-39(40,10)42/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40-/m1/s1

> <INCHI_KEY>
LMIFPRVTIOZTJN-SZYTUFQFSA-N

> <FORMULA>
C40H56O3

> <MOLECULAR_WEIGHT>
584.8708

> <EXACT_MASS>
584.422945658

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
103.19908561845622

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,4S)-1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol

> <ALOGPS_LOGP>
8.25

> <JCHEM_LOGP>
7.804052578333334

> <ALOGPS_LOGS>
-6.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.907213404525137

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.708255276917928

> <JCHEM_PKA_STRONGEST_BASIC>
-1.089478080367376

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
193.6389000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.66e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cucurbitaxanthin A

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0     -13.198   2.168   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.864   2.938   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.530   2.168   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.197   2.938   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.863   2.168   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -6.529   2.938   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.196   2.168   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.862   2.938   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.528   2.168   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.195   2.938   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.139   2.168   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.473   2.938   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.806   2.168   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.140   2.938   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.474   2.168   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.808   2.938   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.141   2.168   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.475   2.938   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.809   2.168   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -14.531   2.938   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -15.865   2.168   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -15.865   0.628   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -14.531  -0.142   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -13.198   0.628   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -12.786  -0.856   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -15.620   4.027   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -13.761   4.272   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -9.197   4.478   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -3.862   4.478   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.806   0.628   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.141   0.628   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0     -14.685   1.770   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0     -11.826   0.368   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      12.142   2.938   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.476   5.248   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.142   4.478   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      13.476   2.168   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      14.810   2.938   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      14.810   4.478   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.809   5.248   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      12.706   0.834   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      14.246   0.834   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      16.143   5.248   0.000  0.00  0.00           O+0
CONECT    1    2   24   20   32                                             
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   28                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   29                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   30                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   31                                                  
CONECT   18   17   19                                                       
CONECT   19   18   34                                                       
CONECT   20    1   21   26   27                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   32                                                  
CONECT   23   22   24                                                       
CONECT   24    1   23   25   33                                             
CONECT   25   24                                                            
CONECT   26   20                                                            
CONECT   27   20                                                            
CONECT   28    4                                                            
CONECT   29    8                                                            
CONECT   30   13                                                            
CONECT   31   17                                                            
CONECT   32    1   22                                                       
CONECT   33   24                                                            
CONECT   34   19   36   37                                                  
CONECT   35   36   39                                                       
CONECT   36   34   35   40                                                  
CONECT   37   34   38   41   42                                             
CONECT   38   37   39                                                       
CONECT   39   38   35   43                                                  
CONECT   40   36                                                            
CONECT   41   37                                                            
CONECT   42   37                                                            
CONECT   43   39                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₀H₅₆O₃

Average Mass

584.8708 Da

Monoisotopic Mass

584.42295 Da

IUPAC Name

(1S,2R,4S)-1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohex-1-en-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,6,6-trimethyl-7-oxabicyclo[2.2.1]heptan-2-ol

Traditional Name

cucurbitaxanthin A

CAS Registry Number

Not Available

SMILES

O[C@@H]1CC(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@]23O[C@@H](CC2(C)C)C[C@@]3(C)O)C(C)(C)C1

InChI Identifier

InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-22-36-33(5)25-34(41)26-37(36,6)7)15-11-12-16-30(2)18-14-20-32(4)23-24-40-38(8,9)27-35(43-40)28-39(40,10)42/h11-24,34-35,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t34-,35+,39-,40-/m1/s1

InChI Key

LMIFPRVTIOZTJN-SZYTUFQFSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Capsicum annuum	FooDB	Dr. Duke's Phytochemical and Ethnobotanical Databases
Capsicum annuum var. longum	Plant	KNApSAcK
Cucurbita maxima	Plant	KNApSAcK

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
Monosaccharide
Tetrahydrofuran
Tertiary alcohol
Cyclic alcohol
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

C40 isoprenoids (tetraterpenes) (LMPR01070064 )

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	8.25	ALOGPS
logP	7.8	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	13.71	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	49.69 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	193.64 m³·mol⁻¹	ChemAxon
Polarizability	103.2 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

FDB004618

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

11433225

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for 3,6-Epoxide-5-hydroxy-5,6-dihydrozeaxanthin (NP0046472)

MOL for NP0046472 (3,6-Epoxide-5-hydroxy-5,6-dihydrozeaxanthin)

3D MOL for NP0046472 (3,6-Epoxide-5-hydroxy-5,6-dihydrozeaxanthin)

3D SDF for NP0046472 (3,6-Epoxide-5-hydroxy-5,6-dihydrozeaxanthin)

3D-SDF for NP0046472 (3,6-Epoxide-5-hydroxy-5,6-dihydrozeaxanthin)

PDB for NP0046472 (3,6-Epoxide-5-hydroxy-5,6-dihydrozeaxanthin)

3D PDB for NP0046472 (3,6-Epoxide-5-hydroxy-5,6-dihydrozeaxanthin)

SMILES for NP0046472 (3,6-Epoxide-5-hydroxy-5,6-dihydrozeaxanthin)

INCHI for NP0046472 (3,6-Epoxide-5-hydroxy-5,6-dihydrozeaxanthin)

Structure for NP0046472 (3,6-Epoxide-5-hydroxy-5,6-dihydrozeaxanthin)

3D Structure for NP0046472 (3,6-Epoxide-5-hydroxy-5,6-dihydrozeaxanthin)