NP-MRD: Showing NP-Card for 15z-β,β-carotene-3r,3r'-diol (NP0244932)

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Record Information

Version

2.0

Created at

2022-09-07 05:50:02 UTC

Updated at

2022-09-07 05:50:02 UTC

NP-MRD ID

NP0244932

Secondary Accession Numbers

None

Natural Product Identification

Common Name

15z-β,β-carotene-3r,3r'-diol

Description

(3R,3'R,13-cis)-beta,beta-Carotene-3,3'-diol, also known as (13Z)-zeaxanthin or (3R,3'r,13-cis)-zeaxanthin, 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, (3R,3'r,13-cis)-beta,beta-carotene-3,3'-diol is considered to be an isoprenoid lipid molecule. Animals are unable to synthesize carotenoids de novo and rely upon the diet as a source of these compounds. This attention has been mirrored by significant advances in cloning most of the carotenoid genes and in the genetic manipulation of crop plants with the intention of increasing levels in the diet (3R,3'R,13-cis)-beta,beta-Carotene-3,3'-diol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Carotenoids are isoprenoid molecules that are widespread in nature and are typically seen as pigments in fruits, flowers, birds, and crustacea. Since carotenoids are among the micronutrients found in cancer-preventive foods, detailed qualitative and quantitative determination of these compounds, particularly in fruits and vegetables and in human plasma, have recently become increasingly important (PMID: 1416048 , 15003396 ). Studies have shown an inverse relationship between the consumption of certain fruits and vegetables and the risk of epithelial cancer. 15z-β,β-carotene-3r,3r'-diol is found in Rosa villosa. Over recent years there has been considerable interest in dietary carotenoids with respect to their potential in alleviating age-related diseases in humans.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652303192021322D          

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M  END

     RDKit          3D

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M  END


  Mrv1652303192021322D          

 42 43  0  0  0  0            999 V2000
 9996.441210002.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.155910002.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.872510002.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.587210002.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.301910002.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.016510002.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.872510003.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.491810003.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.542310003.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.441210001.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9993.582610001.3254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.011910002.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.297210002.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9994.297210001.7383    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9995.011910001.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.726610001.7383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9995.726610002.5636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.731210002.9758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.731210003.8011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.445810002.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.7272 9994.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.0140 9993.9118    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10004.3008 9994.3236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.3007 9995.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.0140 9995.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.7272 9995.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.586810000.5011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.0127 9998.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.0142 9993.0872    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.5863 9995.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.5365 9994.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10006.0375 9995.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.0129 9996.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.3000 9996.7951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.2994 9997.6197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.5865 9998.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.5870 9998.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.8731 9999.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.873610000.0893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.159610000.5021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.160210001.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.446810001.7367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  1 17  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
 14 11  1  1  0  0  0
 16 10  1  0  0  0  0
  6 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 24 30  1  0  0  0  0
 22 29  1  6  0  0  0
 26 31  1  0  0  0  0
 26 32  1  0  0  0  0
 33 25  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  2  0  0  0  0
 26 21  1  0  0  0  0
 26 25  1  0  0  0  0
 34 33  2  0  0  0  0
 35 28  1  0  0  0  0
 35 34  1  0  0  0  0
 36 35  2  0  0  0  0
 37 36  1  0  0  0  0
 38 37  2  0  0  0  0
 39 27  1  0  0  0  0
 39 38  1  0  0  0  0
 40 39  2  0  0  0  0
 41 40  1  0  0  0  0
 42 41  2  0  0  0  0
 20 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0244932

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(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/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-24,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15-,30-16+,31-19+,32-20+/t35-,36-/m1/s1

> <INCHI_KEY>
JKQXZKUSFCKOGQ-JMNLMPSZSA-N

> <FORMULA>
C40H56O2

> <MOLECULAR_WEIGHT>
568.886

> <EXACT_MASS>
568.428031043

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
71.85010438877624

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R)-4-[(1E,3E,5E,7Z,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]-3,5,5-trimethylcyclohex-3-en-1-ol

> <ALOGPS_LOGP>
8.30

> <JCHEM_LOGP>
8.350644046

> <ALOGPS_LOGS>
-5.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.907213404525137

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.907213404525137

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7887548611967236

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
194.95080000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.49e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
15Z-β,β-carotene-3R,3R'-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-MAR-20         0                                  
HETATM    1  C   UNK     0    8660.0248672.222   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8661.3588671.451   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8662.6958672.222   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8664.0298671.451   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8665.3648672.222   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8666.6978671.451   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8662.6958673.762   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0    8656.3858673.419   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0    8658.3468673.404   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8660.0248669.141   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0    8654.6888669.141   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0    8657.3568672.222   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8656.0218671.452   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8656.0218669.911   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0    8657.3568669.141   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0    8658.6908669.911   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0    8658.6908671.452   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0    8668.0328672.221   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0    8668.0328673.762   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0    8669.3658671.451   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0    8677.3578656.071   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0    8676.0268655.302   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0    8674.6958656.071   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0    8674.6958657.608   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0    8676.0268658.377   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0    8677.3578657.608   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0    8673.3628667.602   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0    8676.0248662.992   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0    8676.0278653.763   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0    8673.3618658.379   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0    8678.8688657.312   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0    8677.9378659.033   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0    8676.0248659.917   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0    8674.6938660.684   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0    8674.6928662.223   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0    8673.3618662.991   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0    8673.3628664.527   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0    8672.0308665.297   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0    8672.0318666.833   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0    8670.6988667.604   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0    8670.6998669.140   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0    8669.3678669.909   0.000  0.00  0.00           C+0
CONECT    1    2   17                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5   18                                                       
CONECT    7    3                                                            
CONECT    8   12                                                            
CONECT    9   12                                                            
CONECT   10   16                                                            
CONECT   11   14                                                            
CONECT   12   13   17    8    9                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   11                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   10                                                  
CONECT   17   12   16    1                                                  
CONECT   18    6   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   42                                                       
CONECT   21   22   26                                                       
CONECT   22   29   21   23                                                  
CONECT   23   22   24                                                       
CONECT   24   30   23   25                                                  
CONECT   25   33   24   26                                                  
CONECT   26   31   32   21   25                                             
CONECT   27   39                                                            
CONECT   28   35                                                            
CONECT   29   22                                                            
CONECT   30   24                                                            
CONECT   31   26                                                            
CONECT   32   26                                                            
CONECT   33   25   34                                                       
CONECT   34   33   35                                                       
CONECT   35   28   34   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   27   38   40                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   20                                                       
MASTER        0    0    0    0    0    0    0    0   42    0   86    0
END

View in JSmol

Synonyms

Value	Source
(3R,3'r,13-cis)-b,b-Carotene-3,3'-diol	Generator
(3R,3'r,13-cis)-Β,β-carotene-3,3'-diol	Generator
(13Z)-Zeaxanthin	HMDB
(3R,3'r,13-cis)-Zeaxanthin	HMDB
(3R,3’R,13-cis)-zeaxanthin	HMDB
(3R,3’R,13-cis)-β,β-carotene-3,3’-diol	HMDB
13-cis-Zeaxanthin	HMDB
Neozeaxanthin a	HMDB
(3R,3'R,13-cis)-beta,beta-Carotene-3,3'-diol	HMDB

Chemical Formula

C₄₀H₅₆O₂

Average Mass

568.8860 Da

Monoisotopic Mass

568.42803 Da

IUPAC Name

(1R)-4-[(1E,3E,5E,7Z,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]-3,5,5-trimethylcyclohex-3-en-1-ol

Traditional Name

15Z-β,β-carotene-3R,3R'-diol

CAS Registry Number

Not Available

SMILES

C\C(\C=C\C=C(/C)\C=C\C1=C(C)C[C@@H](O)CC1(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/C40H56O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-24,35-36,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15-,30-16+,31-19+,32-20+/t35-,36-/m1/s1

InChI Key

JKQXZKUSFCKOGQ-JMNLMPSZSA-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
Rosa villosa	LOTUS Database	35616633

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

C40 isoprenoids (tetraterpenes) (LMPR01070289 )

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	8.3	ALOGPS
logP	8.35	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	18.91	ChemAxon
pKa (Strongest Basic)	-0.79	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	194.95 m³·mol⁻¹	ChemAxon
Polarizability	71.85 Å³	ChemAxon
Number of Rings	2	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

HMDB0003112

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21764392

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 15z-β,β-carotene-3r,3r'-diol (NP0244932)

MOL for NP0244932 (15z-β,β-carotene-3r,3r'-diol)

3D MOL for NP0244932 (15z-β,β-carotene-3r,3r'-diol)

3D SDF for NP0244932 (15z-β,β-carotene-3r,3r'-diol)

3D-SDF for NP0244932 (15z-β,β-carotene-3r,3r'-diol)

PDB for NP0244932 (15z-β,β-carotene-3r,3r'-diol)

3D PDB for NP0244932 (15z-β,β-carotene-3r,3r'-diol)

SMILES for NP0244932 (15z-β,β-carotene-3r,3r'-diol)

INCHI for NP0244932 (15z-β,β-carotene-3r,3r'-diol)

Structure for NP0244932 (15z-β,β-carotene-3r,3r'-diol)

3D Structure for NP0244932 (15z-β,β-carotene-3r,3r'-diol)