NP-MRD: Showing NP-Card for β-zeacarotene (NP0300714)

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Record Information

Version

2.0

Created at

2022-09-10 13:16:18 UTC

Updated at

2022-09-10 13:16:18 UTC

NP-MRD ID

NP0300714

Secondary Accession Numbers

None

Natural Product Identification

Common Name

β-zeacarotene

Description

Beta-zeacarotene belongs to the class of organic compounds known as carotenes. These are a type of unsaturated hydrocarbons containing eight consecutive isoprene units. They 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. Thus, beta-zeacarotene is considered to be an isoprenoid lipid molecule. β-zeacarotene is found in Citrus sinensis, Euglena gracilis, Mimosa aculeaticarpa and Rosa villosa. Beta-zeacarotene is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral.

Structure

MOL 3D MOL SDF PDB SMILES InChI

 
  Mrv1533006051515592D          
 
 40 40  0  0  0  0            999 V2000
    7.3703  -12.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0848  -11.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7993  -12.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5138  -11.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2282  -12.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9427  -11.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6572  -12.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3717  -11.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0862  -12.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8007  -11.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5151  -12.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2297  -11.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9442  -12.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6586  -11.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3731  -12.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0876  -11.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8021  -12.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5166  -11.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2311  -12.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9455  -11.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6600  -12.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3745  -11.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0890  -12.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8034  -11.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5179  -12.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2324  -11.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6553  -11.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9409  -12.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9412  -12.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6562  -13.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3706  -12.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0850  -13.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0678  -11.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2428  -11.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5138  -10.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3717  -10.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9442  -12.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8021  -12.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6600  -12.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5179  -12.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  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  1  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  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
  1 27  1  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  1  0  0  0  0
  1 31  2  0  0  0  0
 31 32  1  0  0  0  0
 27 33  1  0  0  0  0
 27 34  1  0  0  0  0
  4 35  1  0  0  0  0
  8 36  1  0  0  0  0
 13 37  1  0  0  0  0
 17 38  1  0  0  0  0
 21 39  1  0  0  0  0
 25 40  1  0  0  0  0
M  END

     RDKit          3D

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M  END

 
  Mrv1533006051515592D          
 
 40 40  0  0  0  0            999 V2000
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   12.3717  -11.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0862  -12.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8007  -11.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5151  -12.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2297  -11.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9442  -12.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6586  -11.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3731  -12.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0876  -11.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8021  -12.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5166  -11.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2311  -12.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9455  -11.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6600  -12.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3745  -11.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0890  -12.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.8034  -11.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5179  -12.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2324  -11.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6553  -11.7154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9409  -12.1281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9412  -12.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6562  -13.3657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3706  -12.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0850  -13.3651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0678  -11.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2428  -11.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5138  -10.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3717  -10.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9442  -12.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8021  -12.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6600  -12.9529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5179  -12.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  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  1  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  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
  1 27  1  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  1  0  0  0  0
  1 31  2  0  0  0  0
 31 32  1  0  0  0  0
 27 33  1  0  0  0  0
 27 34  1  0  0  0  0
  4 35  1  0  0  0  0
  8 36  1  0  0  0  0
 13 37  1  0  0  0  0
 17 38  1  0  0  0  0
 21 39  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0300714

> <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\C1=C(C)CCCC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H58/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14,16,18-20,22-25,27,29-30H,13,15,17,21,26,28,31H2,1-10H3/b12-11+,22-14+,23-16+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+

> <INCHI_KEY>
MICBIPJWKDDGNL-FILYMEKXSA-N

> <FORMULA>
C40H58

> <MOLECULAR_WEIGHT>
538.904

> <EXACT_MASS>
538.453851868

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
73.02179836520054

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
9.69

> <JCHEM_LOGP>
11.889878116333332

> <ALOGPS_LOGS>
-6.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
193.5923000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.70e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-zeacarotene

> <JCHEM_VEBER_RULE>
0

$$$$

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      13.758 -22.639   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.092 -21.869   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.425 -22.639   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.759 -21.869   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      19.093 -22.639   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      20.426 -21.869   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.760 -22.639   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      23.094 -21.869   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      24.428 -22.639   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      25.761 -21.869   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      27.095 -22.639   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      28.429 -21.869   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      29.762 -22.639   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      31.096 -21.869   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      32.430 -22.639   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      33.763 -21.869   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      35.097 -22.639   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      36.431 -21.869   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      37.765 -22.639   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      39.098 -21.869   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      40.432 -22.639   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      41.766 -21.869   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      43.099 -22.639   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      44.433 -21.869   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      45.767 -22.639   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      47.101 -21.869   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.423 -21.869   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      11.090 -22.639   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.090 -24.179   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.425 -24.949   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.758 -24.179   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      15.092 -24.948   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.193 -20.534   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.653 -20.534   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      17.759 -20.329   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      23.094 -20.329   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      29.762 -24.179   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      35.097 -24.179   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      40.432 -24.179   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      45.767 -24.179   0.000  0.00  0.00           C+0
CONECT    1    2   27   31                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   35                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   36                                                  
CONECT    9    8   10                                                       
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   38                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   39                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   40                                                  
CONECT   26   25                                                            
CONECT   27    1   28   33   34                                             
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30    1   32                                                  
CONECT   32   31                                                            
CONECT   33   27                                                            
CONECT   34   27                                                            
CONECT   35    4                                                            
CONECT   36    8                                                            
CONECT   37   13                                                            
CONECT   38   17                                                            
CONECT   39   21                                                            
CONECT   40   25                                                            
MASTER        0    0    0    0    0    0    0    0   40    0   80    0
END

View in JSmol

Synonyms

Value	Source
b-Zeacarotene	Generator
Β-zeacarotene	Generator
Zeacarotene	MeSH
Zeacarotene, (6R)-isomer	MeSH
alpha-Zeacarotene	MeSH
Zeacarotene, (trans)-isomer	MeSH

Chemical Formula

C₄₀H₅₈

Average Mass

538.9040 Da

Monoisotopic Mass

538.45385 Da

IUPAC Name

2-[(1E,3E,5E,7E,9E,11E,13E,15E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,19,23-decaen-1-yl]-1,3,3-trimethylcyclohex-1-ene

Traditional Name

β-zeacarotene

CAS Registry Number

Not 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\C1=C(C)CCCC1(C)C

InChI Identifier

InChI=1S/C40H58/c1-32(2)18-13-21-35(5)24-15-26-36(6)25-14-22-33(3)19-11-12-20-34(4)23-16-27-37(7)29-30-39-38(8)28-17-31-40(39,9)10/h11-12,14,16,18-20,22-25,27,29-30H,13,15,17,21,26,28,31H2,1-10H3/b12-11+,22-14+,23-16+,30-29+,33-19+,34-20+,35-24+,36-25+,37-27+

InChI Key

MICBIPJWKDDGNL-FILYMEKXSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Citrus sinensis	LOTUS Database	35616633
Euglena gracilis	LOTUS Database	35616633
Mimosa aculeaticarpa	LOTUS Database	35616633
Rosa villosa	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carotenes. These are a type of unsaturated hydrocarbons containing eight consecutive isoprene units. They 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.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Tetraterpenoids

Direct Parent

Carotenes

Alternative Parents

Substituents

Carotene
Branched unsaturated hydrocarbon
Cycloalkene
Cyclic olefin
Unsaturated aliphatic hydrocarbon
Unsaturated hydrocarbon
Olefin
Hydrocarbon
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

cyclic carotene (CHEBI:27533 )
C40 isoprenoids (tetraterpenes) (C05434 )
C40 isoprenoids (tetraterpenes) (LMPR01070259 )

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	9.69	ALOGPS
logP	11.89	ChemAxon
logS	-6.2	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	193.59 m³·mol⁻¹	ChemAxon
Polarizability	73.02 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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00022807

Chemspider ID

Not Available

KEGG Compound ID

C05434

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Beta-Zeacarotene

METLIN ID

Not Available

PubChem Compound

5280790

PDB ID

Not Available

ChEBI ID

27533

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for β-zeacarotene (NP0300714)

MOL for NP0300714 (β-zeacarotene)

3D MOL for NP0300714 (β-zeacarotene)

3D SDF for NP0300714 (β-zeacarotene)

3D-SDF for NP0300714 (β-zeacarotene)

PDB for NP0300714 (β-zeacarotene)

3D PDB for NP0300714 (β-zeacarotene)

SMILES for NP0300714 (β-zeacarotene)

INCHI for NP0300714 (β-zeacarotene)

Structure for NP0300714 (β-zeacarotene)

3D Structure for NP0300714 (β-zeacarotene)