NP-MRD: Showing NP-Card for β-Cryptoxanthin (NP0044469)

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Record Information

Version

1.0

Created at

2022-02-14 20:57:18 UTC

Updated at

2022-03-10 22:18:32 UTC

NP-MRD ID

NP0044469

Secondary Accession Numbers

None

Natural Product Identification

Common Name

β-Cryptoxanthin

Description

Beta-Cryptoxanthin 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, beta-cryptoxanthin is considered to be an isoprenoid lipid molecule. Beta-Cryptoxanthin is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Beta-Cryptoxanthin is expected to be in Cannabis as all living plants are known to produce and metabolize it.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042000372D          

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M  END

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M  END


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   -3.5723   -0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8567    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1425   -0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4282    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7127   -0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7168   -0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4311    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1453   -0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8608    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5751   -0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2908    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0049   -0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7191    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4347   -0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1489    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5598    0.9272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7326    0.9272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7163   -1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5787   -1.4429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2866    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4282    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1453   -1.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0049   -1.0291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8604   -0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5787    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5787    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8604    1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1489    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4347    1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4466   -0.9327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2740   -0.9327    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 29  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 28  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  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 30  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 31  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 32  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 33  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 34  1  0  0  0  0
 25 38  2  0  0  0  0
 34 35  1  0  0  0  0
 34 40  1  0  0  0  0
 34 41  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0044469

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-21,23-26,36,41H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-/m1/s1

> <INCHI_KEY>
DMASLKHVQRHNES-FKKUPVFPSA-N

> <FORMULA>
C40H56O

> <MOLECULAR_WEIGHT>
552.887

> <EXACT_MASS>
552.433116423

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
72.71443902051081

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-ol

> <ALOGPS_LOGP>
9.08

> <JCHEM_LOGP>
9.737362572999999

> <ALOGPS_LOGS>
-6.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.907213404525137

> <JCHEM_PKA_STRONGEST_BASIC>
-1.089784856860705

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
193.2813000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.03e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cryptoxanthin

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 04-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-20         0                                  
HETATM    1  C   UNK     0     -14.673  -0.377   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -14.673  -1.921   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -13.339  -2.693   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.004  -1.921   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -12.004  -0.377   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -13.339   0.390   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -10.670   0.390   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.337  -0.377   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -8.002   0.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.668  -0.377   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.333   0.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.999  -0.377   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.666   0.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.330  -0.377   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.002   0.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.338  -0.377   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.671   0.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.005  -0.377   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.340   0.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.674  -0.377   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.009   0.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.342  -0.377   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      10.676   0.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.011  -0.377   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.345   0.390   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -14.112   1.731   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -12.568   1.731   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -10.670  -2.693   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0     -16.014  -2.693   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -8.002   1.934   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -2.666   1.934   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.005  -1.921   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.342  -1.921   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.673  -0.377   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      16.014   0.390   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      16.014   1.934   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.673   2.693   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.345   1.934   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      12.011   2.693   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.900  -1.741   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      15.445  -1.741   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   29                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   28                                                  
CONECT    5    4    6    7                                                  
CONECT    6    1    5   26   27                                             
CONECT    7    5    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   30                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   31                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   32                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   33                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   34   38                                                  
CONECT   26    6                                                            
CONECT   27    6                                                            
CONECT   28    4                                                            
CONECT   29    2                                                            
CONECT   30    9                                                            
CONECT   31   13                                                            
CONECT   32   18                                                            
CONECT   33   22                                                            
CONECT   34   25   35   40   41                                             
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   25   37   39                                                  
CONECT   39   38                                                            
CONECT   40   34                                                            
CONECT   41   34                                                            
MASTER        0    0    0    0    0    0    0    0   41    0   84    0
END

View in JSmol

Synonyms

Value	Source
Cryptoxanthin	ChEBI
Beta Cryptoxanthin	MeSH
b-Cryptoxanthin	Generator
β-cryptoxanthin	Generator
Cryptoxanthins	MeSH
beta-Caroten-3-ol	MeSH
Beta Caroten 3 ol	MeSH
(3R)-Cryptoxanthin	HMDB
(3R)-beta,beta-Caroten-3-ol	HMDB
(3R)-beta-Cryptoxanthin	HMDB
(3R)-β,β-Caroten-3-ol	HMDB
(3R)-β-Cryptoxanthin	HMDB
(R)-all-trans-beta-Caroten-3-ol	HMDB
(R)-all-trans-β-Caroten-3-ol	HMDB
3-Hydroxy-beta-carotene	HMDB
3-Hydroxy-β-carotene	HMDB
Caricaxanthin	HMDB
Cryptoxanthine	HMDB
Cryptoxanthol	HMDB
Kryptoxanthin	HMDB
Neo-beta-cryptoxanthin	HMDB
Neo-β-cryptoxanthin	HMDB
all-trans-Cryptoxanthin	HMDB
all-trans-Cryptoxanthol	HMDB
all-trans-Neocryptoxanthin	HMDB
all-trans-Neocryptoxanthol	HMDB
all-trans-beta-Cryptoxanthin	HMDB
all-trans-β-Cryptoxanthin	HMDB
beta-Cryptoxanthin	HMDB
trans-Cryptoxanthin	HMDB
trans-beta-Crytoxanthin	HMDB
trans-β-Crytoxanthin	HMDB
β-Caroten-3-ol	HMDB

Chemical Formula

C₄₀H₅₆O

Average Mass

552.8870 Da

Monoisotopic Mass

552.43312 Da

IUPAC Name

(1R)-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohex-1-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]cyclohex-3-en-1-ol

Traditional Name

cryptoxanthin

CAS Registry Number

472-70-8

SMILES

C\C(\C=C\C=C(/C)\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C[C@@H](O)CC1(C)C

InChI Identifier

InChI=1S/C40H56O/c1-30(18-13-20-32(3)23-25-37-34(5)22-15-27-39(37,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-38-35(6)28-36(41)29-40(38,9)10/h11-14,16-21,23-26,36,41H,15,22,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+/t36-/m1/s1

InChI Key

DMASLKHVQRHNES-FKKUPVFPSA-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
African marigold	LOTUS Database	35616633
Arnica montana	LOTUS Database	35616633
Aureococcus anaphagefferens	Chromista	KNApSAcK
Averrhoa carambola	LOTUS Database	35616633
Bangia fuscopurpurea	-	KNApSAcK
Bonnemaisonia hamifera	-	KNApSAcK
Camellia sasanqua	LOTUS Database	35616633
Cannabis sativa	CannabisDB	Not Available
Capsicum annuum	Plant	KNApSAcK
Caragana arborescens	Plant	KNApSAcK
Carica papaya L.	Plant	KNApSAcK
Celastrus orbiculatus	LOTUS Database	35616633
Ceramium rubrum	Plant	KNApSAcK
Citrus aurantium	LOTUS Database	35616633
Citrus limon	Plant	KNApSAcK
Citrus natsudaidai	LOTUS Database	35616633
Citrus paradisi	LOTUS Database	35616633
Citrus reticulata	Plant	KNApSAcK
Citrus spp.	Plant	KNApSAcK
Cladonia rangiferina	LOTUS Database	35616633
Coffea arabica L.	Plant	KNApSAcK
Coffea canephora	Plant	KNApSAcK
Corydoras melanistius	Animalia	KNApSAcK
Coscinasterias tenuispina	LOTUS Database	35616633
Cucurbita maxima	LOTUS Database	35616633
Cystopteris bulbifera	LOTUS Database	35616633
Daucus carota	Plant	KNApSAcK
Diospyros kaki	LOTUS Database	35616633
Erythrotrichia carnea	LOTUS Database	35616633
Gigartina stellata	-	KNApSAcK
Glycine max	Plant	KNApSAcK
Hemerocallis fulva	LOTUS Database	35616633
Hibiscus syriacus	LOTUS Database	35616633
Hydropuntia edulis	LOTUS Database	35616633
Ictalurus punctatus	Animalia	KNApSAcK
Laminaria digitata	LOTUS Database	35616633
Lilium hansonii	Plant	KNApSAcK
Liobagrus reinii	Animalia	KNApSAcK
Malapterurus electricus	Animalia	KNApSAcK
Mangifera indica	Plant	KNApSAcK
Medicago arabica	Plant	KNApSAcK
Medicago cancellata	Plant	KNApSAcK
Medicago carstiensis	Plant	KNApSAcK
Medicago cretacea	Plant	KNApSAcK
Medicago hybrida	Plant	KNApSAcK
Medicago marina	Plant	KNApSAcK
Medicago prostrata	Plant	KNApSAcK
Medicago ruthenica	Plant	KNApSAcK
Medicago sativa	Plant	KNApSAcK
Medicago suffruticosa	Plant	KNApSAcK
Metasequoia glyptostroboides	LOTUS Database	35616633
Mimosa aculeaticarpa	LOTUS Database	35616633
Momordica charantia	Plant	KNApSAcK
Nemalion helminthoides	-	KNApSAcK
Nephroma arcticum	LOTUS Database	35616633
Oscillatoria limosa	LOTUS Database	35616633
Pandanus tectorius	Plant	KNApSAcK
Pantoea agglomerans	Bacteria	KNApSAcK
Pantoea ananatis	Bacteria	KNApSAcK
Passiflora edulis	Plant	KNApSAcK
Pelteobagrus nudiceps	Animalia	KNApSAcK
Phaeodactylum tricornutum	Chromalveolata	KNApSAcK
Phaseolus vulgaris	Plant	KNApSAcK
Phodymenia palmata	-	KNApSAcK
Physalis alkekengi	Plant	KNApSAcK
Planktothrix agardhii	LOTUS Database	35616633
Plotosus lineatus	Animalia	KNApSAcK
Polysiphonia brodiaei	--	KNApSAcK
Polysiphonia urceolata	--	KNApSAcK
Prunus armeniaca	LOTUS Database	35616633
Pseudobagrus aurantiacus	Animalia	KNApSAcK
Psidium guajava	Plant	KNApSAcK
Pyrus communis	LOTUS Database	35616633
Raphanus sativus	Plant	KNApSAcK
Rhinogobius brunneus	LOTUS Database	35616633
Rosa canina	LOTUS Database	35616633
Rosa villosa	LOTUS Database	35616633
Sandersonia aurantiaca	LOTUS Database	35616633
Silurus asotus	Animalia	KNApSAcK
Silurus biwaensis	Animalia	KNApSAcK
Silurus lithophilus	Animalia	KNApSAcK
Silurus microdorsalis	Animalia	KNApSAcK
Solanum tuberosum	Plant	KNApSAcK
Sorbus aucuparia	LOTUS Database	35616633
Sticta canariensis	LOTUS Database	35616633
Terminalia catappa	LOTUS Database	35616633
Thalassiosiria pseudonana	-	KNApSAcK
Triticum aestivum	Plant	KNApSAcK
Vicia articulata	Plant	KNApSAcK
Vicia ervilia	Plant	KNApSAcK
Vitis vinifera	LOTUS Database	35616633
Zea mays L.	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
Secondary alcohol
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Alcohol
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

carotenol (CHEBI:10362 )
C40 isoprenoids (tetraterpenes) (C08591 )
Carotenoids (C08591 )
C40 isoprenoids (tetraterpenes) (LMPR01070269 )

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	9.08	ALOGPS
logP	9.74	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	18.91	ChemAxon
pKa (Strongest Basic)	-1.1	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	10	ChemAxon
Refractivity	193.28 m³·mol⁻¹	ChemAxon
Polarizability	72.71 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0033844

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Cryptoxanthin

METLIN ID

Not Available

PubChem Compound

5281235

PDB ID

Not Available

ChEBI ID

10362

Good Scents ID

Not Available

References

General References

Sugiura M, Matsumoto H, Kato M, Ikoma Y, Yano M, Nagao A: Multiple linear regression analysis of the seasonal changes in the serum concentration of beta-cryptoxanthin. J Nutr Sci Vitaminol (Tokyo). 2004 Jun;50(3):196-202. doi: 10.3177/jnsv.50.196. [PubMed:15386932 ]
Linden GJ, McClean KM, Woodside JV, Patterson CC, Evans A, Young IS, Kee F: Antioxidants and periodontitis in 60-70-year-old men. J Clin Periodontol. 2009 Oct;36(10):843-9. doi: 10.1111/j.1600-051X.2009.01468.x. Epub 2009 Aug 23. [PubMed:19703237 ]

Showing NP-Card for β-Cryptoxanthin (NP0044469)

MOL for NP0044469 (β-Cryptoxanthin)

3D MOL for NP0044469 (β-Cryptoxanthin)

3D SDF for NP0044469 (β-Cryptoxanthin)

3D-SDF for NP0044469 (β-Cryptoxanthin)

PDB for NP0044469 (β-Cryptoxanthin)

3D PDB for NP0044469 (β-Cryptoxanthin)

SMILES for NP0044469 (β-Cryptoxanthin)

INCHI for NP0044469 (β-Cryptoxanthin)

Structure for NP0044469 (β-Cryptoxanthin)

3D Structure for NP0044469 (β-Cryptoxanthin)