NP-MRD: Showing NP-Card for 6-hydroxy-3-[(1e,3e,5e,7e,9e,11e,13e,15e,17e,19e,21e)-23-hydroxy-3,7,12,16,20,24-hexamethyl-24-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-1-yl]-2,4,4-trimethylcyclohex-2-en-1-one (NP0154546)

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Record Information

Version

2.0

Created at

2022-09-02 11:28:40 UTC

Updated at

2022-09-02 11:28:40 UTC

NP-MRD ID

NP0154546

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-hydroxy-3-[(1e,3e,5e,7e,9e,11e,13e,15e,17e,19e,21e)-23-hydroxy-3,7,12,16,20,24-hexamethyl-24-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-1-yl]-2,4,4-trimethylcyclohex-2-en-1-one

Description

1'-Beta-xylosyl-3,2'-dihydroxy-beta,psi-caroten-4-one 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. Based on a literature review very few articles have been published on 1'-beta-xylosyl-3,2'-dihydroxy-beta,psi-caroten-4-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022213282D          

 53 54  0  0  1  0            999 V2000
  -10.0026  -18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2881  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.0026  -15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171  -15.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4315  -15.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7171  -14.4375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.4315  -13.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.1460  -12.7875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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  9 10  2  0  0  0  0
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 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 37 36  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  1  0  0  0
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 42 43  1  6  0  0  0
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 37 44  1  0  0  0  0
 44 45  1  1  0  0  0
  3 46  1  0  0  0  0
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 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
  2 52  1  0  0  0  0
 52 53  2  0  0  0  0
M  END

     RDKit          3D

115116  0  0  0  0  0  0  0  0999 V2000
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    2.6487    3.3896   -1.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.0800   -3.7397    2.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2041   -4.1551    1.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
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 48109  1  0
 48110  1  0
 48111  1  0
M  END


  Mrv1652309022213282D          

 53 54  0  0  1  0            999 V2000
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  -16.4328   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -17.1473   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.1473   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8618   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5762   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8618   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -18.6868   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.0368   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -17.8618   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -20.0052    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -20.7197    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -19.2907    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  -19.2907    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -18.5762    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  -17.8618    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737  -16.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1040  -15.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0434  -15.8680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592  -16.9125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592  -17.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447  -18.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737  -18.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737  -18.9750    0.0000 O   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  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 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
 17 19  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 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 37 36  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 42 43  1  6  0  0  0
 42 44  1  0  0  0  0
 37 44  1  0  0  0  0
 44 45  1  1  0  0  0
  3 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 46 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
  2 52  1  0  0  0  0
 52 53  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0154546

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C\C(\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C(O)C(C)(C)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)C(O)CC1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C45H62O8/c1-30(16-11-12-17-31(2)19-14-22-33(4)24-26-36-35(6)40(49)37(46)28-44(36,7)8)18-13-20-32(3)21-15-23-34(5)25-27-39(48)45(9,10)53-43-42(51)41(50)38(47)29-52-43/h11-27,37-39,41-43,46-48,50-51H,28-29H2,1-10H3/b12-11+,18-13+,19-14+,21-15+,26-24+,27-25+,30-16+,31-17+,32-20+,33-22+,34-23+/t37?,38-,39?,41+,42-,43+/m1/s1

> <INCHI_KEY>
XRPACSITYAFJKI-ZUTDVTDYSA-N

> <FORMULA>
C45H62O8

> <MOLECULAR_WEIGHT>
730.983

> <EXACT_MASS>
730.444468956

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
115

> <JCHEM_AVERAGE_POLARIZABILITY>
87.94475933422304

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-23-hydroxy-3,7,12,16,20,24-hexamethyl-24-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-1-yl]-2,4,4-trimethylcyclohex-2-en-1-one

> <ALOGPS_LOGP>
6.46

> <JCHEM_LOGP>
6.502653466666663

> <ALOGPS_LOGS>
-5.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.01508464760943

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.197572659807445

> <JCHEM_PKA_STRONGEST_BASIC>
-3.404024183364718

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
226.6553000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.34e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-23-hydroxy-3,7,12,16,20,24-hexamethyl-24-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-1-yl]-2,4,4-trimethylcyclohex-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0     -18.672 -33.880   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -17.338 -33.110   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -17.338 -31.570   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -18.672 -30.800   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -18.672 -29.260   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -20.005 -28.490   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -21.339 -29.260   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -20.005 -26.950   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -21.339 -26.180   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -21.339 -24.640   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -22.673 -23.870   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -24.006 -24.640   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -22.673 -22.330   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -24.006 -21.560   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -24.006 -20.020   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -25.340 -19.250   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -25.340 -17.710   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -24.006 -16.940   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -26.674 -16.940   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -26.674 -15.400   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -28.007 -14.630   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -28.007 -13.090   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -26.674 -12.320   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -29.341 -12.320   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -29.341 -10.780   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -30.675 -10.010   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -30.675  -8.470   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -29.341  -7.700   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -32.008  -7.700   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -32.008  -6.160   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -33.342  -5.390   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0     -34.676  -6.160   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0     -33.342  -3.850   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -34.882  -3.850   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -31.802  -3.850   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0     -33.342  -2.310   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0     -34.676  -1.540   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0     -36.009  -2.310   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0     -37.343  -1.540   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -37.343   0.000   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0     -38.677   0.770   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0     -36.009   0.770   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0     -36.009   2.310   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0     -34.676   0.000   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0     -33.342   0.770   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0     -16.004 -30.800   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -16.994 -29.620   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -15.014 -29.620   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -14.670 -31.570   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -14.670 -33.110   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0     -13.337 -33.880   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0     -16.004 -33.880   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0     -16.004 -35.420   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   52                                                  
CONECT    3    2    4   46                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35   36                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   33   37                                                       
CONECT   37   36   38   44                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   37   45                                                  
CONECT   45   44                                                            
CONECT   46    3   47   48   49                                             
CONECT   47   46                                                            
CONECT   48   46                                                            
CONECT   49   46   50                                                       
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50    2   53                                                  
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  108    0
END

View in JSmol

Synonyms

Value	Source
1'-b-Xylosyl-3,2'-dihydroxy-b,psi-caroten-4-one	Generator
1'-Β-xylosyl-3,2'-dihydroxy-β,psi-caroten-4-one	Generator

Chemical Formula

C₄₅H₆₂O₈

Average Mass

730.9830 Da

Monoisotopic Mass

730.44447 Da

IUPAC Name

6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-23-hydroxy-3,7,12,16,20,24-hexamethyl-24-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-1-yl]-2,4,4-trimethylcyclohex-2-en-1-one

Traditional Name

CAS Registry Number

Not Available

SMILES

C\C(\C=C\C=C(/C)\C=C\C=C(/C)\C=C\C(O)C(C)(C)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(=O)C(O)CC1(C)C

InChI Identifier

InChI=1S/C45H62O8/c1-30(16-11-12-17-31(2)19-14-22-33(4)24-26-36-35(6)40(49)37(46)28-44(36,7)8)18-13-20-32(3)21-15-23-34(5)25-27-39(48)45(9,10)53-43-42(51)41(50)38(47)29-52-43/h11-27,37-39,41-43,46-48,50-51H,28-29H2,1-10H3/b12-11+,18-13+,19-14+,21-15+,26-24+,27-25+,30-16+,31-17+,32-20+,33-22+,34-23+/t37?,38-,39?,41+,42-,43+/m1/s1

InChI Key

XRPACSITYAFJKI-ZUTDVTDYSA-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

Not Available

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
O-glycosyl compound
Glycosyl compound
Fatty alcohol
Cyclohexenone
Fatty acyl
Oxane
Monosaccharide
Cyclic ketone
Secondary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	6.46	ALOGPS
logP	6.5	ChemAxon
logS	-5.9	ALOGPS
pKa (Strongest Acidic)	12.2	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	136.68 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	226.66 m³·mol⁻¹	ChemAxon
Polarizability	87.94 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

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78440409

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587574

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-hydroxy-3-[(1e,3e,5e,7e,9e,11e,13e,15e,17e,19e,21e)-23-hydroxy-3,7,12,16,20,24-hexamethyl-24-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-1-yl]-2,4,4-trimethylcyclohex-2-en-1-one (NP0154546)

MOL for NP0154546 (6-hydroxy-3-[(1e,3e,5e,7e,9e,11e,13e,15e,17e,19e,21e)-23-hydroxy-3,7,12,16,20,24-hexamethyl-24-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-1-yl]-2,4,4-trimethylcyclohex-2-en-1-one)

3D MOL for NP0154546 (6-hydroxy-3-[(1e,3e,5e,7e,9e,11e,13e,15e,17e,19e,21e)-23-hydroxy-3,7,12,16,20,24-hexamethyl-24-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-1-yl]-2,4,4-trimethylcyclohex-2-en-1-one)

3D SDF for NP0154546 (6-hydroxy-3-[(1e,3e,5e,7e,9e,11e,13e,15e,17e,19e,21e)-23-hydroxy-3,7,12,16,20,24-hexamethyl-24-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-1-yl]-2,4,4-trimethylcyclohex-2-en-1-one)

3D-SDF for NP0154546 (6-hydroxy-3-[(1e,3e,5e,7e,9e,11e,13e,15e,17e,19e,21e)-23-hydroxy-3,7,12,16,20,24-hexamethyl-24-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-1-yl]-2,4,4-trimethylcyclohex-2-en-1-one)

PDB for NP0154546 (6-hydroxy-3-[(1e,3e,5e,7e,9e,11e,13e,15e,17e,19e,21e)-23-hydroxy-3,7,12,16,20,24-hexamethyl-24-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-1-yl]-2,4,4-trimethylcyclohex-2-en-1-one)

3D PDB for NP0154546 (6-hydroxy-3-[(1e,3e,5e,7e,9e,11e,13e,15e,17e,19e,21e)-23-hydroxy-3,7,12,16,20,24-hexamethyl-24-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-1-yl]-2,4,4-trimethylcyclohex-2-en-1-one)

SMILES for NP0154546 (6-hydroxy-3-[(1e,3e,5e,7e,9e,11e,13e,15e,17e,19e,21e)-23-hydroxy-3,7,12,16,20,24-hexamethyl-24-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-1-yl]-2,4,4-trimethylcyclohex-2-en-1-one)

INCHI for NP0154546 (6-hydroxy-3-[(1e,3e,5e,7e,9e,11e,13e,15e,17e,19e,21e)-23-hydroxy-3,7,12,16,20,24-hexamethyl-24-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-1-yl]-2,4,4-trimethylcyclohex-2-en-1-one)

Structure for NP0154546 (6-hydroxy-3-[(1e,3e,5e,7e,9e,11e,13e,15e,17e,19e,21e)-23-hydroxy-3,7,12,16,20,24-hexamethyl-24-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-1-yl]-2,4,4-trimethylcyclohex-2-en-1-one)

3D Structure for NP0154546 (6-hydroxy-3-[(1e,3e,5e,7e,9e,11e,13e,15e,17e,19e,21e)-23-hydroxy-3,7,12,16,20,24-hexamethyl-24-{[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}pentacosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-1-yl]-2,4,4-trimethylcyclohex-2-en-1-one)