NP-MRD: Showing NP-Card for Botryoxanthin B (NP0065807)

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Record Information

Version

2.0

Created at

2022-04-28 10:00:02 UTC

Updated at

2022-04-28 10:00:02 UTC

NP-MRD ID

NP0065807

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Botryoxanthin B

Description

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


  Mrv1652304282212002D          

 77 79  0  0  1  0            999 V2000
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M  END

     RDKit          3D

187189  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652304282212002D          

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   -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
    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
    0.4714   -0.1002    0.0000 C   0  0  0  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
   -4.5299   -2.1627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1048    0.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1349    1.6643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6500    2.3317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8295    2.2455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3446    2.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5241    2.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0392    3.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2187    3.4079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2662    4.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0867    3.9891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5716    4.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3921    4.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8770    5.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6975    5.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1824    5.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0029    5.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4878    6.4002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3083    6.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7932    6.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6137    6.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0986    7.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9191    7.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4040    8.1438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2547    6.7227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7698    6.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9493    6.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8345    5.3245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2078    5.7798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7631    8.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1523    7.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5415    5.9914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1169    2.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4939    1.4918    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  1  0  0  0  0
  4  5  1  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
  3  9  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  3 12  1  0  0  0  0
 11 13  1  1  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
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 20 24  1  1  0  0  0
 15 25  1  1  0  0  0
 11 26  1  6  0  0  0
 10 27  1  6  0  0  0
 27 28  1  0  0  0  0
 28 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
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 38 42  1  1  0  0  0
 33 43  1  1  0  0  0
 30 44  1  0  0  0  0
  2 45  1  0  0  0  0
  1 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  2  0  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 63 64  1  0  0  0  0
 64 65  2  0  0  0  0
 65 66  1  0  0  0  0
 66 67  2  0  0  0  0
 66 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 64 70  1  0  0  0  0
 70 71  1  0  0  0  0
 70 72  1  0  0  0  0
 65 73  1  0  0  0  0
 61 74  1  0  0  0  0
 57 75  1  0  0  0  0
 52 76  1  0  0  0  0
 48 77  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0065807

> <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\C3=C(C)C(=O)CCC3(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/C74H110O3/c1-52(2)59(10)40-42-62(13)61(12)39-36-56(7)34-27-35-70-73(22,49-46-64(15)63(14)43-41-60(11)53(3)4)77-74(76-70)51-50-72(20,21)68(66(74)17)45-38-58(9)33-26-31-55(6)29-24-23-28-54(5)30-25-32-57(8)37-44-67-65(16)69(75)47-48-71(67,18)19/h23-26,28-34,37-38,44-45,59-61,64,70H,1,3,13-14,27,35-36,39-43,46-51H2,2,4-12,15-22H3/b24-23+,30-25+,31-26+,44-37+,45-38+,54-28+,55-29+,56-34+,57-32+,58-33+/t59-,60+,61-,64+,70-,73-,74-/m1/s1

> <INCHI_KEY>
RKCBSTGPKMXWBJ-ZIBYNCRNSA-N

> <FORMULA>
C74H110O3

> <MOLECULAR_WEIGHT>
1047.691

> <EXACT_MASS>
1046.845497402

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
187

> <JCHEM_AVERAGE_POLARIZABILITY>
136.3318924006606

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
10.17

> <JCHEM_LOGP>
20.870345847333336

> <ALOGPS_LOGS>
-6.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.890319822432105

> <JCHEM_PKA_STRONGEST_BASIC>
-4.021963159505499

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
349.17079999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
29

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.64e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4,4-trimethyl-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-[(2R,3R,5R)-2,6,8,8-tetramethyl-3-[(3E,7R,11R)-4,7,11,12-tetramethyl-8-methylidenetrideca-3,12-dien-1-yl]-2-[(3S,7S)-3,7,8-trimethyl-4-methylidenenon-8-en-1-yl]-1,4-dioxaspiro[4.5]dec-6-en-7-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      -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  O   UNK     0     -11.211   0.718   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0     -12.457  -0.187   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -13.703   0.718   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0     -13.227   2.183   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0     -14.745  -0.415   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0     -14.285  -1.885   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -15.327  -3.019   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -14.866  -4.488   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -13.364  -4.824   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -15.909  -5.622   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -15.448  -7.091   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -16.491  -8.225   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -16.030  -9.694   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -14.527 -10.030   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -17.073 -10.828   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -17.994  -7.889   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -16.830  -2.683   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0     -15.212   1.023   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -12.457  -1.727   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -11.123  -2.497   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -9.789  -1.727   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -8.456  -2.497   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -7.122  -1.727   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.788  -2.497   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.455  -1.727   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.121  -2.497   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -3.121  -4.037   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.787  -1.727   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.454  -2.497   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.880  -1.727   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.214  -2.497   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       3.547  -1.727   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.214  -4.037   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.880  -0.187   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -4.455  -0.187   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -8.456  -4.037   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -9.529   0.615   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -7.718   3.107   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -6.813   4.353   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -5.282   4.192   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -4.377   5.437   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -2.845   5.277   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -1.940   6.522   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -0.408   6.361   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       0.497   7.607   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       2.029   7.446   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       2.934   8.692   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       4.465   8.531   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       5.370   9.777   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       6.902   9.616   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       7.807  10.862   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       9.339  10.701   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      10.244  11.947   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      11.776  11.786   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0      12.681  13.032   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0      14.212  12.871   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      15.117  14.117   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      16.649  13.956   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0      17.554  15.202   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      17.275  12.549   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      16.370  11.303   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      14.839  11.464   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      14.624   9.939   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      13.455  10.789   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      14.491  15.524   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       9.618  13.354   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       4.744  11.184   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       0.218   4.955   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      -4.655   2.785   0.000  0.00  0.00           C+0
CONECT    1    2    6   46                                                  
CONECT    2    1    3   45                                                  
CONECT    3    2    4    9   12                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    1    7    8                                             
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    3   10                                                       
CONECT   10    9   11   27                                                  
CONECT   11   10   12   13   26                                             
CONECT   12   11    3                                                       
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   25                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   24                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   20                                                            
CONECT   25   15                                                            
CONECT   26   11                                                            
CONECT   27   10   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   44                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   43                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   42                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   38                                                            
CONECT   43   33                                                            
CONECT   44   30                                                            
CONECT   45    2                                                            
CONECT   46    1   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   77                                                  
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53   76                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58   75                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62   74                                                  
CONECT   62   61   63                                                       
CONECT   63   62   64                                                       
CONECT   64   63   65   70                                                  
CONECT   65   64   66   73                                                  
CONECT   66   65   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   64   71   72                                             
CONECT   71   70                                                            
CONECT   72   70                                                            
CONECT   73   65                                                            
CONECT   74   61                                                            
CONECT   75   57                                                            
CONECT   76   52                                                            
CONECT   77   48                                                            
MASTER        0    0    0    0    0    0    0    0   77    0  158    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₇₄H₁₁₀O₃

Average Mass

1047.6910 Da

Monoisotopic Mass

1046.84550 Da

IUPAC Name

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

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\C3=C(C)C(=O)CCC3(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/C74H110O3/c1-52(2)59(10)40-42-62(13)61(12)39-36-56(7)34-27-35-70-73(22,49-46-64(15)63(14)43-41-60(11)53(3)4)77-74(76-70)51-50-72(20,21)68(66(74)17)45-38-58(9)33-26-31-55(6)29-24-23-28-54(5)30-25-32-57(8)37-44-67-65(16)69(75)47-48-71(67,18)19/h23-26,28-34,37-38,44-45,59-61,64,70H,1,3,13-14,27,35-36,39-43,46-51H2,2,4-12,15-22H3/b24-23+,30-25+,31-26+,44-37+,45-38+,54-28+,55-29+,56-34+,57-32+,58-33+/t59-,60+,61-,64+,70-,73-,74-/m1/s1

InChI Key

RKCBSTGPKMXWBJ-ZIBYNCRNSA-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
Ketal
Cyclohexenone
Meta-dioxolane
Cyclic ketone
Ketone
Oxacycle
Organoheterocyclic compound
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	10.17	ALOGPS
logP	20.87	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Acidic)	19.89	ChemAxon
pKa (Strongest Basic)	-4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.53 Å²	ChemAxon
Rotatable Bond Count	29	ChemAxon
Refractivity	349.17 m³·mol⁻¹	ChemAxon
Polarizability	136.33 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

163063730

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Botryoxanthin B (NP0065807)

MOL for NP0065807 (Botryoxanthin B)

3D MOL for NP0065807 (Botryoxanthin B)

3D SDF for NP0065807 (Botryoxanthin B)

3D-SDF for NP0065807 (Botryoxanthin B)

PDB for NP0065807 (Botryoxanthin B)

3D PDB for NP0065807 (Botryoxanthin B)

SMILES for NP0065807 (Botryoxanthin B)

INCHI for NP0065807 (Botryoxanthin B)

Structure for NP0065807 (Botryoxanthin B)

3D Structure for NP0065807 (Botryoxanthin B)