NP-MRD: Showing NP-Card for Braunixanthin 2 (NP0065757)

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Record Information

Version

2.0

Created at

2022-04-28 09:57:20 UTC

Updated at

2022-04-28 09:57:20 UTC

NP-MRD ID

NP0065757

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Braunixanthin 2

Description

(6R)-6-{[(9R,10R)-31-(2-hydroxy-3,5-dimethoxyphenyl)-10-{[(2R,5S,9S)-2-[(2S,5S)-5-[(2S,5R,9R)-2-hydroxy-5,9,10-trimethyl-6-methylideneundec-10-en-2-yl]oxolan-2-yl]-5,9,10-trimethyl-6-methylideneundec-10-en-2-yl]oxy}hentriacontan-9-yl]oxy}-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11Z,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-2-en-1-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. Braunixanthin 2 is found in Botryococcus braunii Kawaguchi-1 strain. Based on a literature review very few articles have been published on (6R)-6-{[(9R,10R)-31-(2-hydroxy-3,5-dimethoxyphenyl)-10-{[(2R,5S,9S)-2-[(2S,5S)-5-[(2S,5R,9R)-2-hydroxy-5,9,10-trimethyl-6-methylideneundec-10-en-2-yl]oxolan-2-yl]-5,9,10-trimethyl-6-methylideneundec-10-en-2-yl]oxy}hentriacontan-9-yl]oxy}-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11Z,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-2-en-1-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282211572D          

121124  0  0  1  0            999 V2000
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M  END

     RDKit          3D

303306  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652304282211572D          

121124  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
NP0065757

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC[C@@H](O[C@@H]1CC(C)(C)C(\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C)CCCC2(C)C)=C(C)C1=O)[C@@H](CCCCCCCCCCCCCCCCCCCCCC1=C(O)C(OC)=CC(OC)=C1)O[C@](C)(CC[C@H](C)C(=C)CC[C@H](C)C(C)=C)[C@@H]1CC[C@H](O1)[C@@](C)(O)CC[C@@H](C)C(=C)CC[C@@H](C)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C113H182O8/c1-26-27-28-29-46-49-64-102(119-105-83-111(20,21)101(97(17)108(105)114)73-67-89(9)61-54-59-87(7)57-52-51-56-86(6)58-53-60-88(8)66-72-100-96(16)62-55-78-110(100,18)19)103(65-50-47-44-42-40-38-36-34-32-30-31-33-35-37-39-41-43-45-48-63-98-81-99(117-24)82-104(118-25)109(98)115)121-113(23,80-77-95(15)93(13)71-69-91(11)85(4)5)107-75-74-106(120-107)112(22,116)79-76-94(14)92(12)70-68-90(10)84(2)3/h51-54,56-61,66-67,72-73,81-82,90-91,94-95,102-103,105-107,115-116H,2,4,12-13,26-50,55,62-65,68-71,74-80,83H2,1,3,5-11,14-25H3/b52-51+,58-53+,59-54+,72-66+,73-67+,86-56-,87-57+,88-60+,89-61+/t90-,91+,94-,95+,102-,103-,105-,106+,107+,112+,113-/m1/s1

> <INCHI_KEY>
LOIRTQKOZAXPBZ-WYSUJLQMSA-N

> <FORMULA>
C113H182O8

> <MOLECULAR_WEIGHT>
1668.691

> <EXACT_MASS>
1667.38347282

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
303

> <JCHEM_AVERAGE_POLARIZABILITY>
216.26395840979967

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6R)-6-{[(9R,10R)-31-(2-hydroxy-3,5-dimethoxyphenyl)-10-{[(2R,5S,9S)-2-[(2S,5S)-5-[(2S,5R,9R)-2-hydroxy-5,9,10-trimethyl-6-methylideneundec-10-en-2-yl]oxolan-2-yl]-5,9,10-trimethyl-6-methylideneundec-10-en-2-yl]oxy}hentriacontan-9-yl]oxy}-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11Z,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-2-en-1-one

> <ALOGPS_LOGP>
9.39

> <JCHEM_LOGP>
33.49089216133333

> <ALOGPS_LOGS>
-7.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.055783045366415

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.711230396986895

> <JCHEM_PKA_STRONGEST_BASIC>
-3.211886477512527

> <JCHEM_POLAR_SURFACE_AREA>
103.68000000000002

> <JCHEM_REFRACTIVITY>
533.3978000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
64

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.21e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6R)-6-{[(9R,10R)-31-(2-hydroxy-3,5-dimethoxyphenyl)-10-{[(2R,5S,9S)-2-[(2S,5S)-5-[(2S,5R,9R)-2-hydroxy-5,9,10-trimethyl-6-methylideneundec-10-en-2-yl]oxolan-2-yl]-5,9,10-trimethyl-6-methylideneundec-10-en-2-yl]oxy}hentriacontan-9-yl]oxy}-2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11Z,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-2-en-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0     -13.337 -20.020   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.003 -20.790   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.669 -20.020   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -9.336 -20.790   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0     -10.669 -18.480   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -12.003 -17.710   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -13.337 -18.480   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -14.153 -17.174   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -14.876 -18.426   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -13.337 -15.400   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -14.670 -13.090   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -16.004 -10.780   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -16.004  -9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -17.338  -8.470   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -17.338  -6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -18.672  -6.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -18.672  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -20.005  -3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -21.339  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -22.673  -3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -24.006  -4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -25.340  -3.850   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -26.674  -4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -28.007  -3.850   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -29.341  -4.620   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -29.341  -6.160   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -30.675  -6.930   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -32.008  -6.160   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -32.008  -4.620   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -30.675  -3.850   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -31.398  -2.490   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -29.952  -2.490   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -28.007  -6.930   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -25.340  -2.310   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -20.005  -2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -14.670  -8.470   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -12.003 -13.090   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -9.336 -17.710   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0     -12.003 -22.330   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0     -13.337 -23.100   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -14.670 -22.330   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -14.670 -20.790   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -16.004 -20.020   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -16.004 -18.480   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -17.338 -17.710   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -17.338 -16.170   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -18.672 -15.400   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -13.337 -24.640   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -12.003 -25.410   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -10.669 -24.640   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -9.336 -25.410   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -8.002 -24.640   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      -6.668 -25.410   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -5.335 -24.640   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -4.001 -25.410   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -2.667 -24.640   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -1.334 -25.410   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       0.000 -24.640   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       1.334 -25.410   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       2.667 -24.640   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       4.001 -25.410   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       5.335 -24.640   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       6.668 -25.410   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       8.002 -24.640   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       9.336 -25.410   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      10.669 -24.640   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      12.003 -25.410   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      13.337 -24.640   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      14.670 -25.410   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      16.004 -24.640   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      16.004 -23.100   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      17.338 -22.330   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      18.672 -23.100   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      18.672 -24.640   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      17.338 -25.410   0.000  0.00  0.00           C+0
HETATM   80  O   UNK     0      20.005 -25.410   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0      21.339 -24.640   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0      17.338 -20.790   0.000  0.00  0.00           O+0
HETATM   83  C   UNK     0      18.672 -20.020   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0      14.670 -22.330   0.000  0.00  0.00           O+0
HETATM   85  O   UNK     0     -14.670 -25.410   0.000  0.00  0.00           O+0
HETATM   86  C   UNK     0     -16.004 -24.640   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0     -16.774 -25.974   0.000  0.00  0.00           C+0
HETATM   88  O   UNK     0     -16.148 -27.381   0.000  0.00  0.00           O+0
HETATM   89  C   UNK     0     -17.292 -28.411   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0     -18.626 -27.641   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0     -18.306 -26.135   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0     -17.131 -29.943   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0     -16.970 -31.474   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0     -18.216 -32.379   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0     -18.055 -33.911   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0     -16.648 -34.537   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0     -15.402 -33.632   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0     -16.487 -36.069   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0     -15.080 -36.695   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0     -14.920 -38.227   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0     -13.513 -38.853   0.000  0.00  0.00           C+0
HETATM  102  C   UNK     0     -12.267 -37.948   0.000  0.00  0.00           C+0
HETATM  103  C   UNK     0     -13.352 -40.385   0.000  0.00  0.00           C+0
HETATM  104  C   UNK     0     -16.165 -39.132   0.000  0.00  0.00           C+0
HETATM  105  C   UNK     0     -19.301 -34.816   0.000  0.00  0.00           C+0
HETATM  106  O   UNK     0     -15.600 -29.782   0.000  0.00  0.00           O+0
HETATM  107  C   UNK     0     -18.663 -30.104   0.000  0.00  0.00           C+0
HETATM  108  C   UNK     0     -17.338 -23.870   0.000  0.00  0.00           C+0
HETATM  109  C   UNK     0     -17.338 -22.330   0.000  0.00  0.00           C+0
HETATM  110  C   UNK     0     -18.672 -21.560   0.000  0.00  0.00           C+0
HETATM  111  C   UNK     0     -20.005 -22.330   0.000  0.00  0.00           C+0
HETATM  112  C   UNK     0     -20.005 -23.870   0.000  0.00  0.00           C+0
HETATM  113  C   UNK     0     -21.339 -21.560   0.000  0.00  0.00           C+0
HETATM  114  C   UNK     0     -22.673 -22.330   0.000  0.00  0.00           C+0
HETATM  115  C   UNK     0     -24.006 -21.560   0.000  0.00  0.00           C+0
HETATM  116  C   UNK     0     -25.340 -22.330   0.000  0.00  0.00           C+0
HETATM  117  C   UNK     0     -25.340 -23.870   0.000  0.00  0.00           C+0
HETATM  118  C   UNK     0     -26.674 -21.560   0.000  0.00  0.00           C+0
HETATM  119  C   UNK     0     -24.006 -20.020   0.000  0.00  0.00           C+0
HETATM  120  C   UNK     0     -18.672 -20.020   0.000  0.00  0.00           C+0
HETATM  121  C   UNK     0     -15.234 -23.306   0.000  0.00  0.00           C+0
CONECT    1    2    7                                                       
CONECT    2    1    3   42                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   41                                                  
CONECT    6    5    7   10                                                  
CONECT    7    6    1    8    9                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    6   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   40                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   39                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   38                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   37                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29   33                                                  
CONECT   29   28   30   36                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   28   34   35                                             
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   29                                                            
CONECT   37   25                                                            
CONECT   38   21                                                            
CONECT   39   16                                                            
CONECT   40   12                                                            
CONECT   41    5                                                            
CONECT   42    2   43                                                       
CONECT   43   42   44   52                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50                                                            
CONECT   52   43   53   85                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68                                                       
CONECT   68   67   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   75   79                                                  
CONECT   75   74   76   84                                                  
CONECT   76   75   77   82                                                  
CONECT   77   76   78                                                       
CONECT   78   77   79   80                                                  
CONECT   79   78   74                                                       
CONECT   80   78   81                                                       
CONECT   81   80                                                            
CONECT   82   76   83                                                       
CONECT   83   82                                                            
CONECT   84   75                                                            
CONECT   85   52   86                                                       
CONECT   86   85   87  108  121                                             
CONECT   87   86   88   91                                                  
CONECT   88   87   89                                                       
CONECT   89   88   90   92                                                  
CONECT   90   89   91                                                       
CONECT   91   90   87                                                       
CONECT   92   89   93  106  107                                             
CONECT   93   92   94                                                       
CONECT   94   93   95                                                       
CONECT   95   94   96  105                                                  
CONECT   96   95   97   98                                                  
CONECT   97   96                                                            
CONECT   98   96   99                                                       
CONECT   99   98  100                                                       
CONECT  100   99  101  104                                                  
CONECT  101  100  102  103                                                  
CONECT  102  101                                                            
CONECT  103  101                                                            
CONECT  104  100                                                            
CONECT  105   95                                                            
CONECT  106   92                                                            
CONECT  107   92                                                            
CONECT  108   86  109                                                       
CONECT  109  108  110                                                       
CONECT  110  109  111  120                                                  
CONECT  111  110  112  113                                                  
CONECT  112  111                                                            
CONECT  113  111  114                                                       
CONECT  114  113  115                                                       
CONECT  115  114  116  119                                                  
CONECT  116  115  117  118                                                  
CONECT  117  116                                                            
CONECT  118  116                                                            
CONECT  119  115                                                            
CONECT  120  110                                                            
CONECT  121   86                                                            
MASTER        0    0    0    0    0    0    0    0  121    0  248    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₁₃H₁₈₂O₈

Average Mass

1668.6910 Da

Monoisotopic Mass

1667.38347 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCCCCC[C@@H](O[C@@H]1CC(C)(C)C(\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C)CCCC2(C)C)=C(C)C1=O)[C@@H](CCCCCCCCCCCCCCCCCCCCCC1=C(O)C(OC)=CC(OC)=C1)O[C@](C)(CC[C@H](C)C(=C)CC[C@H](C)C(C)=C)[C@@H]1CC[C@H](O1)[C@@](C)(O)CC[C@@H](C)C(=C)CC[C@@H](C)C(C)=C

InChI Identifier

InChI=1S/C113H182O8/c1-26-27-28-29-46-49-64-102(119-105-83-111(20,21)101(97(17)108(105)114)73-67-89(9)61-54-59-87(7)57-52-51-56-86(6)58-53-60-88(8)66-72-100-96(16)62-55-78-110(100,18)19)103(65-50-47-44-42-40-38-36-34-32-30-31-33-35-37-39-41-43-45-48-63-98-81-99(117-24)82-104(118-25)109(98)115)121-113(23,80-77-95(15)93(13)71-69-91(11)85(4)5)107-75-74-106(120-107)112(22,116)79-76-94(14)92(12)70-68-90(10)84(2)3/h51-54,56-61,66-67,72-73,81-82,90-91,94-95,102-103,105-107,115-116H,2,4,12-13,26-50,55,62-65,68-71,74-80,83H2,1,3,5-11,14-25H3/b52-51+,58-53+,59-54+,72-66+,73-67+,86-56-,87-57+,88-60+,89-61+/t90-,91+,94-,95+,102-,103-,105-,106+,107+,112+,113-/m1/s1

InChI Key

LOIRTQKOZAXPBZ-WYSUJLQMSA-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
Botryococcus braunii Kawaguchi-1 strain	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
M-dimethoxybenzene
Dimethoxybenzene
Methoxyphenol
4-alkoxyphenol
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
Cyclohexenone
Phenol
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
Tetrahydrofuran
Tertiary alcohol
Cyclic ketone
Ketone
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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	9.39	ALOGPS
logP	33.49	ChemAxon
logS	-7.1	ALOGPS
pKa (Strongest Acidic)	10.71	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	103.68 Å²	ChemAxon
Rotatable Bond Count	64	ChemAxon
Refractivity	533.4 m³·mol⁻¹	ChemAxon
Polarizability	216.26 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

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

163104914

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Braunixanthin 2 (NP0065757)

MOL for NP0065757 (Braunixanthin 2)

3D MOL for NP0065757 (Braunixanthin 2)

3D SDF for NP0065757 (Braunixanthin 2)

3D-SDF for NP0065757 (Braunixanthin 2)

PDB for NP0065757 (Braunixanthin 2)

3D PDB for NP0065757 (Braunixanthin 2)

SMILES for NP0065757 (Braunixanthin 2)

INCHI for NP0065757 (Braunixanthin 2)

Structure for NP0065757 (Braunixanthin 2)

3D Structure for NP0065757 (Braunixanthin 2)