NP-MRD: Showing NP-Card for alpha-Botryoxanthin A (NP0065748)

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Record Information

Version

2.0

Created at

2022-04-28 09:56:47 UTC

Updated at

2022-04-28 09:56:47 UTC

NP-MRD ID

NP0065748

Secondary Accession Numbers

None

Natural Product Identification

Common Name

alpha-Botryoxanthin A

Description

(2R,3R,5R)-2,6,8,8-tetramethyl-7-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3-[(3E,7R,11S)-4,7,11,12-tetramethyl-8-methylidenetrideca-3,12-dien-1-yl]-2-[(3R,7S)-3,7,8-trimethyl-4-methylidenenon-8-en-1-yl]-1,4-dioxaspiro[4.5]Dec-6-ene 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. alpha-Botryoxanthin A is found in Botryococcus braunii Kawaguchi-1 and Botryococcus braunii race B. Based on a literature review very few articles have been published on (2R,3R,5R)-2,6,8,8-tetramethyl-7-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3-[(3E,7R,11S)-4,7,11,12-tetramethyl-8-methylidenetrideca-3,12-dien-1-yl]-2-[(3R,7S)-3,7,8-trimethyl-4-methylidenenon-8-en-1-yl]-1,4-dioxaspiro[4.5]Dec-6-ene.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282211562D          

 76 78  0  0  1  0            999 V2000
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M  END

     RDKit          3D

188190  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652304282211562D          

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   -7.8992   -0.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6524   -1.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5226   -3.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.1460   -5.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6394   -4.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0160   -1.4371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1495    0.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6733   -0.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9588   -1.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2443   -0.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5299   -1.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8154   -0.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1009   -1.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3865   -0.9252    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3865   -0.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6720   -1.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6720   -2.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9575   -0.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2431   -1.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4714   -0.9252    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4714   -0.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1859   -1.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9004   -0.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1859   -2.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5299   -2.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  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
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  2  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
 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
 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
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 27 26  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
 28 34  1  0  0  0  0
 28 35  1  0  0  0  0
 24 36  1  0  0  0  0
 20 37  1  0  0  0  0
 15 38  1  0  0  0  0
 11 39  1  0  0  0  0
  4 40  1  0  0  0  0
  3 41  1  6  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
  3 44  1  0  0  0  0
 43 45  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 52 56  1  1  0  0  0
 47 57  1  6  0  0  0
 43 58  1  6  0  0  0
 42 59  1  6  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 65 66  1  1  0  0  0
 65 67  1  0  0  0  0
 67 68  2  0  0  0  0
 67 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 71 72  1  6  0  0  0
 71 73  1  0  0  0  0
 73 74  2  0  0  0  0
 73 75  1  0  0  0  0
 62 76  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0065748

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H](CCC(=C)[C@H](C)CC\C(C)=C\CC[C@H]1O[C@]2(CCC(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\[C@@H]3C(C)=CCCC3(C)C)=C2C)O[C@]1(C)CC[C@@H](C)C(=C)CC[C@H](C)C(C)=C)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C74H112O2/c1-53(2)60(10)42-44-63(13)62(12)41-38-57(7)35-27-37-70-73(22,50-48-65(15)64(14)45-43-61(11)54(3)4)76-74(75-70)52-51-72(20,21)69(67(74)17)47-40-59(9)34-26-32-56(6)30-24-23-29-55(5)31-25-33-58(8)39-46-68-66(16)36-28-49-71(68,18)19/h23-26,29-36,39-40,46-47,60-62,65,68,70H,1,3,13-14,27-28,37-38,41-45,48-52H2,2,4-12,15-22H3/b24-23+,31-25+,32-26+,46-39+,47-40+,55-29+,56-30+,57-35+,58-33+,59-34+/t60-,61-,62+,65+,68+,70+,73+,74+/m0/s1

> <INCHI_KEY>
YVJCUYUFVJHQIC-LKFKTBNESA-N

> <FORMULA>
C74H112O2

> <MOLECULAR_WEIGHT>
1033.708

> <EXACT_MASS>
1032.866232846

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
188

> <JCHEM_AVERAGE_POLARIZABILITY>
136.40935156680962

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,5R)-2,6,8,8-tetramethyl-7-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3-[(3E,7R,11S)-4,7,11,12-tetramethyl-8-methylidenetrideca-3,12-dien-1-yl]-2-[(3R,7S)-3,7,8-trimethyl-4-methylidenenon-8-en-1-yl]-1,4-dioxaspiro[4.5]dec-6-ene

> <ALOGPS_LOGP>
10.31

> <JCHEM_LOGP>
21.581287033333332

> <ALOGPS_LOGS>
-6.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.111580506604572

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
348.7442000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.40e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,5R)-2,6,8,8-tetramethyl-7-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(1S)-2,6,6-trimethylcyclohex-2-en-1-yl]octadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-3-[(3E,7R,11S)-4,7,11,12-tetramethyl-8-methylidenetrideca-3,12-dien-1-yl]-2-[(3R,7S)-3,7,8-trimethyl-4-methylidenenon-8-en-1-yl]-1,4-dioxaspiro[4.5]dec-6-ene

> <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      -9.250   3.268   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.155   2.022   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.687   2.183   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -12.313   3.590   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -11.408   4.836   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.876   4.675   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.492   5.350   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.662   6.200   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0     -12.034   6.242   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -13.566   6.403   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -14.192   7.810   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -15.724   7.971   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0     -16.350   9.378   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -17.882   9.539   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -18.508  10.946   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -20.040  11.107   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -20.666  12.514   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -22.198  12.675   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -22.824  14.082   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -24.356  14.243   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -24.982  15.649   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -26.514  15.810   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -27.140  17.217   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -28.671  17.378   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -29.298  18.785   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -30.829  18.946   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -31.456  20.353   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -32.987  20.514   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -33.614  21.921   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0     -32.709  23.167   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -31.177  23.006   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -30.551  21.599   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -29.019  21.438   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -33.202  18.989   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -34.372  19.839   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -29.577  16.132   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -25.261  12.997   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -17.603  12.192   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -13.287   9.056   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -13.845   3.751   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0     -11.211   0.718   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0     -12.457  -0.187   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -13.703   0.718   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0     -13.227   2.183   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0     -14.745  -0.415   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -14.285  -1.885   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -15.327  -3.019   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -14.866  -4.488   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -13.364  -4.824   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -15.909  -5.622   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -15.448  -7.091   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -16.491  -8.225   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -16.030  -9.694   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -14.527 -10.030   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -17.073 -10.828   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -17.994  -7.889   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -16.830  -2.683   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0     -15.212   1.023   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -12.457  -1.727   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -11.123  -2.497   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      -9.789  -1.727   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      -8.456  -2.497   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      -7.122  -1.727   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      -5.788  -2.497   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      -4.455  -1.727   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -4.455  -0.187   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0      -3.121  -2.497   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      -3.121  -4.037   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -1.787  -1.727   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -0.454  -2.497   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       0.880  -1.727   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       0.880  -0.187   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       2.214  -2.497   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       3.547  -1.727   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       2.214  -4.037   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      -8.456  -4.037   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   41   44                                             
CONECT    4    3    5   40                                                  
CONECT    5    4    6    9                                                  
CONECT    6    5    1    7    8                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    5   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   39                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   38                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   37                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   36                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   32                                                  
CONECT   28   27   29   34   35                                             
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   27   33                                                  
CONECT   33   32                                                            
CONECT   34   28                                                            
CONECT   35   28                                                            
CONECT   36   24                                                            
CONECT   37   20                                                            
CONECT   38   15                                                            
CONECT   39   11                                                            
CONECT   40    4                                                            
CONECT   41    3   42                                                       
CONECT   42   41   43   59                                                  
CONECT   43   42   44   45   58                                             
CONECT   44   43    3                                                       
CONECT   45   43   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   57                                                  
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   56                                                  
CONECT   53   52   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53                                                            
CONECT   56   52                                                            
CONECT   57   47                                                            
CONECT   58   43                                                            
CONECT   59   42   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63   76                                                  
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70   72   73                                                  
CONECT   72   71                                                            
CONECT   73   71   74   75                                                  
CONECT   74   73                                                            
CONECT   75   73                                                            
CONECT   76   62                                                            
MASTER        0    0    0    0    0    0    0    0   76    0  156    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₇₄H₁₁₂O₂

Average Mass

1033.7080 Da

Monoisotopic Mass

1032.86623 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H](CCC(=C)[C@H](C)CC\C(C)=C\CC[C@H]1O[C@]2(CCC(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\[C@@H]3C(C)=CCCC3(C)C)=C2C)O[C@]1(C)CC[C@@H](C)C(=C)CC[C@H](C)C(C)=C)C(C)=C

InChI Identifier

InChI=1S/C74H112O2/c1-53(2)60(10)42-44-63(13)62(12)41-38-57(7)35-27-37-70-73(22,50-48-65(15)64(14)45-43-61(11)54(3)4)76-74(75-70)52-51-72(20,21)69(67(74)17)47-40-59(9)34-26-32-56(6)30-24-23-29-55(5)31-25-33-58(8)39-46-68-66(16)36-28-49-71(68,18)19/h23-26,29-36,39-40,46-47,60-62,65,68,70H,1,3,13-14,27-28,37-38,41-45,48-52H2,2,4-12,15-22H3/b24-23+,31-25+,32-26+,46-39+,47-40+,55-29+,56-30+,57-35+,58-33+,59-34+/t60-,61-,62+,65+,68+,70+,73+,74+/m0/s1

InChI Key

YVJCUYUFVJHQIC-LKFKTBNESA-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	Plant	KNApSAcK
Botryococcus braunii race B	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
Ketal
Meta-dioxolane
Oxacycle
Organoheterocyclic compound
Acetal
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	10.31	ALOGPS
logP	21.58	ChemAxon
logS	-6.9	ALOGPS
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	18.46 Å²	ChemAxon
Rotatable Bond Count	29	ChemAxon
Refractivity	348.74 m³·mol⁻¹	ChemAxon
Polarizability	136.41 Å³	ChemAxon
Number of Rings	3	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

162933095

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for alpha-Botryoxanthin A (NP0065748)

MOL for NP0065748 (alpha-Botryoxanthin A)

3D MOL for NP0065748 (alpha-Botryoxanthin A)

3D SDF for NP0065748 (alpha-Botryoxanthin A)

3D-SDF for NP0065748 (alpha-Botryoxanthin A)

PDB for NP0065748 (alpha-Botryoxanthin A)

3D PDB for NP0065748 (alpha-Botryoxanthin A)

SMILES for NP0065748 (alpha-Botryoxanthin A)

INCHI for NP0065748 (alpha-Botryoxanthin A)

Structure for NP0065748 (alpha-Botryoxanthin A)

3D Structure for NP0065748 (alpha-Botryoxanthin A)