NP-MRD: Showing NP-Card for epsilon,gamma-Caroten-3-ol (NP0045949)

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Record Information

Version

2.0

Created at

2022-03-17 19:45:52 UTC

Updated at

2022-03-17 19:45:52 UTC

NP-MRD ID

NP0045949

Secondary Accession Numbers

None

Natural Product Identification

Common Name

epsilon,gamma-Caroten-3-ol

Description

Epsilon,gamma-Caroten-3-ol, also known as 3-hydroxy-a-zeacarotene or e,y-caroten-3-ol, 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. Epsilon,gamma-Caroten-3-ol is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, epsilon,gamma-Caroten-3-ol has been detected, but not quantified in, a few different foods, such as brassicas, garden tomato, and herbs and spices. This could make epsilon,gamma-caroten-3-ol a potential biomarker for the consumption of these foods.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241209582D          

 41 41  0  0  0  0            999 V2000
   -9.2853    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2853   -0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5717   -1.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8579   -0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5717    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1420    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4281    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7144    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9983    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2846    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5709    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1412    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4274    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7138    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7138    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4296    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5733    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0031    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7167    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4305    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1465    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8602    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5762    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2900    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0036    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9854    1.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1578    1.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0036   -1.2391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1396   -1.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7144    1.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572    1.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2900   -0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4305   -0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5733   -0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7138   -0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 34  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 35  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  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
  9 36  1  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
 13 37  1  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
 18 41  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
 22 40  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
 26 39  1  0  0  0  0
 27 28  1  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
 30 38  1  0  0  0  0
M  END


  Mrv0541 02241209582D          

 41 41  0  0  0  0            999 V2000
   -9.2853    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2853   -0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5717   -1.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8579   -0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5717    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1420    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4281    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7144    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9983    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2846    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5709    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1412    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4274    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7138    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7138    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4296    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5733    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0031    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7167    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4305    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1465    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8602    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5762    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2900    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0036    0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9854    1.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1578    1.1276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0036   -1.2391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1396   -1.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7144    1.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8572    1.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2900   -0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4305   -0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5733   -0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7138   -0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 34  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 35  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  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
  9 36  1  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
 13 37  1  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
 18 41  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
 22 40  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
 26 39  1  0  0  0  0
 27 28  1  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
 30 38  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0045949

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCC\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\C1C(C)=CC(O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H56O/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-28-39-37(8)29-38(41)30-40(39,9)10/h11-12,14-19,21-29,38-39,41H,13,20,30H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,28-27+,32-18+,33-19+,34-23+,35-24+,36-26+

> <INCHI_KEY>
DKHPMPVMENETGL-HNNISBQLSA-N

> <FORMULA>
C40H56O

> <MOLECULAR_WEIGHT>
552.872

> <EXACT_MASS>
552.433116414

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
73.31187055282562

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaen-1-yl]-3,5,5-trimethylcyclohex-2-en-1-ol

> <ALOGPS_LOGP>
8.87

> <JCHEM_LOGP>
10.340803217333333

> <ALOGPS_LOGS>
-5.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.21727233987641

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3915650785380587

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
196.49100000000016

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.24e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaen-1-yl]-3,5,5-trimethylcyclohex-2-en-1-ol

> <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     -17.333   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -17.333  -1.541   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -16.000  -2.313   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -14.668  -1.541   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -14.668   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -16.000   0.768   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -13.332   0.768   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -11.999   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -10.667   0.768   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -9.330   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.998   0.768   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.666   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.333   0.768   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.997   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.665   0.768   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.332   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.768   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.332   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.669   0.768   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.333   0.768   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.670   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.002   0.768   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.339   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.671   0.768   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.004   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.340   0.768   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.672   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      16.009   0.768   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      17.341   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      18.673   0.768   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -16.773   2.105   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -15.228   2.105   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0     -18.673  -2.313   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0     -13.327  -2.313   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -10.667   2.313   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -5.333   2.313   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      17.341  -1.541   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.004  -1.541   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.670  -1.541   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.332  -1.541   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   34                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   35                                                  
CONECT    5    4    6    7                                                  
CONECT    6    1    5   32   33                                             
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   36                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   37                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   41                                                  
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                                                            
CONECT   32    6                                                            
CONECT   33    6                                                            
CONECT   34    2                                                            
CONECT   35    4                                                            
CONECT   36    9                                                            
CONECT   37   13                                                            
CONECT   38   30                                                            
CONECT   39   26                                                            
CONECT   40   22                                                            
CONECT   41   18                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   82    0
END

View in JSmol

Synonyms

Value	Source
epsilon,g-Caroten-3-ol	Generator
epsilon,Γ-caroten-3-ol	Generator
3-Hydroxy-a-zeacarotene	HMDB
e,Y-caroten-3-ol	HMDB
Monol 487	HMDB

Chemical Formula

C₄₀H₅₆O

Average Mass

552.8720 Da

Monoisotopic Mass

552.43312 Da

IUPAC Name

4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaen-1-yl]-3,5,5-trimethylcyclohex-2-en-1-ol

Traditional Name

4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaen-1-yl]-3,5,5-trimethylcyclohex-2-en-1-ol

CAS Registry Number

75324-12-8

SMILES

CC(C)=CCC\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\C1C(C)=CC(O)CC1(C)C

InChI Identifier

InChI=1S/C40H56O/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-28-39-37(8)29-38(41)30-40(39,9)10/h11-12,14-19,21-29,38-39,41H,13,20,30H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,28-27+,32-18+,33-19+,34-23+,35-24+,36-26+

InChI Key

DKHPMPVMENETGL-HNNISBQLSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Solanum lycopersicum	FooDB	Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...

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
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

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	8.87	ALOGPS
logP	10.34	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	18.22	ChemAxon
pKa (Strongest Basic)	-1.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	196.49 m³·mol⁻¹	ChemAxon
Polarizability	73.31 Å³	ChemAxon
Number of Rings	1	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

HMDB0030576

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB002466

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

131751053

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for epsilon,gamma-Caroten-3-ol (NP0045949)

MOL for NP0045949 (epsilon,gamma-Caroten-3-ol)

3D MOL for NP0045949 (epsilon,gamma-Caroten-3-ol)

3D SDF for NP0045949 (epsilon,gamma-Caroten-3-ol)

3D-SDF for NP0045949 (epsilon,gamma-Caroten-3-ol)

PDB for NP0045949 (epsilon,gamma-Caroten-3-ol)

3D PDB for NP0045949 (epsilon,gamma-Caroten-3-ol)

SMILES for NP0045949 (epsilon,gamma-Caroten-3-ol)

INCHI for NP0045949 (epsilon,gamma-Caroten-3-ol)

Structure for NP0045949 (epsilon,gamma-Caroten-3-ol)

3D Structure for NP0045949 (epsilon,gamma-Caroten-3-ol)