NP-MRD: Showing NP-Card for 5-methyl-3-{2,8,13-trihydroxy-13-[5'-(1-hydroxyundecyl)-[2,2'-bioxolan]-5-yl]tridecyl}-5h-furan-2-one (NP0231379)

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Record Information

Version

2.0

Created at

2022-09-06 12:13:03 UTC

Updated at

2022-09-06 12:13:04 UTC

NP-MRD ID

NP0231379

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-methyl-3-{2,8,13-trihydroxy-13-[5'-(1-hydroxyundecyl)-[2,2'-bioxolan]-5-yl]tridecyl}-5h-furan-2-one

Description

Annoglaucin belongs to the class of organic compounds known as annonaceous acetogenins. These are waxy derivatives of fatty acids (usually C32 or C34), containing a terminal carboxylic acid combined with a 2-propanol unit at the C-2 position to form a methyl- substituted alpha,beta-unsaturated-gamma-lactone. One of their interesting structural features is a single, adjacent, or nonadjacent tetrahydrofuran (THF) or tetrahydropyran (THP) system with one or two flanking hydroxyl group(s) at the center of a long hydrocarbon chain. Annoglaucin is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, Annoglaucin has been detected, but not quantified in, beverages and fruits. 5-methyl-3-{2,8,13-trihydroxy-13-[5'-(1-hydroxyundecyl)-[2,2'-bioxolan]-5-yl]tridecyl}-5h-furan-2-one is found in Annona purpurea and Asimina triloba. This could make annoglaucin a potential biomarker for the consumption of these foods.

Structure

MOL 3D MOL SDF PDB SMILES InChI

393475
  Mrv1652307301919582D          

111113  0  0  1  0            999 V2000
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M  END

     RDKit          3D

111113  0  0  0  0  0  0  0  0999 V2000
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M  END

393475
  Mrv1652307301919582D          

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    6.5185   -0.6694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.2968   -2.9095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   21.9401   -3.0462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2522    0.8894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0683    0.6493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4251    0.7860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4774   -0.2356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1207   -0.3723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.8876   -2.0247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.2444   -1.8879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7539    0.7896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   22.6946   -3.2066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.3379   -3.3433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0796    0.0615    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7229   -0.0752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0404   -3.1232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.3688   -2.4787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   23.7243   -2.1502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9254    1.5965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3989    2.0049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7081    2.2171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5310    2.9980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9243    3.3920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5303    2.7853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 17  1  0  0  0  0
  3 68  1  0  0  0  0
  4 18  1  0  0  0  0
  4 69  1  0  0  0  0
  5 27  1  0  0  0  0
  5 91  1  0  0  0  0
  6 37  1  0  0  0  0
  6106  1  0  0  0  0
  7 43  1  0  0  0  0
  7 44  1  0  0  0  0
  8 44  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 46  1  0  0  0  0
 10 12  1  0  0  0  0
 10 47  1  0  0  0  0
 11 15  1  0  0  0  0
 11 48  1  0  0  0  0
 11 49  1  0  0  0  0
 12 16  1  0  0  0  0
 12 50  1  0  0  0  0
 12 51  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 52  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 14 53  1  0  0  0  0
 15 54  1  0  0  0  0
 15 55  1  0  0  0  0
 16 56  1  0  0  0  0
 16 57  1  0  0  0  0
 17 19  1  0  0  0  0
 17 58  1  0  0  0  0
 18 20  1  0  0  0  0
 18 59  1  0  0  0  0
 19 21  1  0  0  0  0
 19 60  1  0  0  0  0
 19 61  1  0  0  0  0
 20 22  1  0  0  0  0
 20 62  1  0  0  0  0
 20 63  1  0  0  0  0
 21 23  1  0  0  0  0
 21 64  1  0  0  0  0
 21 65  1  0  0  0  0
 22 24  1  0  0  0  0
 22 66  1  0  0  0  0
 22 67  1  0  0  0  0
 23 25  1  0  0  0  0
 23 70  1  0  0  0  0
 23 71  1  0  0  0  0
 24 26  1  0  0  0  0
 24 72  1  0  0  0  0
 24 73  1  0  0  0  0
 25 27  1  0  0  0  0
 25 74  1  0  0  0  0
 25 75  1  0  0  0  0
 26 28  1  0  0  0  0
 26 76  1  0  0  0  0
 26 77  1  0  0  0  0
 27 29  1  0  0  0  0
 27 78  1  0  0  0  0
 28 30  1  0  0  0  0
 28 79  1  0  0  0  0
 28 80  1  0  0  0  0
 29 31  1  0  0  0  0
 29 81  1  0  0  0  0
 29 82  1  0  0  0  0
 30 33  1  0  0  0  0
 30 83  1  0  0  0  0
 30 84  1  0  0  0  0
 31 32  1  0  0  0  0
 31 85  1  0  0  0  0
 31 86  1  0  0  0  0
 32 34  1  0  0  0  0
 32 87  1  0  0  0  0
 32 88  1  0  0  0  0
 33 36  1  0  0  0  0
 33 89  1  0  0  0  0
 33 90  1  0  0  0  0
 34 35  1  0  0  0  0
 34 92  1  0  0  0  0
 34 93  1  0  0  0  0
 35 37  1  0  0  0  0
 35 94  1  0  0  0  0
 35 95  1  0  0  0  0
 36 38  1  0  0  0  0
 36 96  1  0  0  0  0
 36 97  1  0  0  0  0
 37 39  1  0  0  0  0
 37 98  1  0  0  0  0
 38 41  1  0  0  0  0
 38 99  1  0  0  0  0
 38100  1  0  0  0  0
 39 40  1  0  0  0  0
 39101  1  0  0  0  0
 39102  1  0  0  0  0
 40 42  2  0  0  0  0
 40 44  1  0  0  0  0
 41103  1  0  0  0  0
 41104  1  0  0  0  0
 41105  1  0  0  0  0
 42 43  1  0  0  0  0
 42107  1  0  0  0  0
 43 45  1  0  0  0  0
 43108  1  0  0  0  0
 45109  1  0  0  0  0
 45110  1  0  0  0  0
 45111  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0231379

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])(C([H])([H])C1=C([H])C([H])(OC1=O)C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(O[H])C1([H])OC([H])(C([H])([H])C1([H])[H])C1([H])OC([H])(C([H])([H])C1([H])[H])C([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C37H66O8/c1-3-4-5-6-7-8-9-13-19-31(40)33-21-23-35(44-33)36-24-22-34(45-36)32(41)20-15-14-17-29(38)16-11-10-12-18-30(39)26-28-25-27(2)43-37(28)42/h25,27,29-36,38-41H,3-24,26H2,1-2H3

> <INCHI_KEY>
QFFLFGFTHVFFDL-UHFFFAOYSA-N

> <FORMULA>
C37H66O8

> <MOLECULAR_WEIGHT>
638.9151

> <EXACT_MASS>
638.475769088

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
78.39502749453533

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-methyl-3-{2,8,13-trihydroxy-13-[5'-(1-hydroxyundecyl)-[2,2'-bioxolane]-5-yl]tridecyl}-2,5-dihydrofuran-2-one

> <JCHEM_LOGP>
7.295473406333334

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.972763452860669

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.312196814071864

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2737971226176992

> <JCHEM_POLAR_SURFACE_AREA>
125.68000000000002

> <JCHEM_REFRACTIVITY>
178.06609999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
5-methyl-3-{2,8,13-trihydroxy-13-[5'-(1-hydroxyundecyl)-[2,2'-bioxolane]-5-yl]tridecyl}-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 30-JUL-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 393475                                            
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUL-19         0                                  
HETATM    1  O   UNK     0      24.867  -3.054   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      28.824  -1.720   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      21.836  -4.131   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      31.854  -0.643   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      16.114   1.021   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       8.286   2.685   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       3.080   2.747   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       3.224   0.006   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      26.113  -2.149   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      27.578  -2.625   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      25.637  -0.684   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      28.054  -4.090   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      23.621  -2.149   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      30.070  -2.625   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.097  -0.684   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      29.594  -4.090   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.156  -2.625   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      31.534  -2.149   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      21.012  -1.594   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      32.679  -3.179   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      19.547  -2.070   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      34.143  -2.703   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.403  -1.040   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      35.288  -3.734   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      16.938  -1.516   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      36.753  -3.258   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.794  -0.485   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      37.897  -4.289   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.329  -0.961   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      39.362  -3.813   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.184   0.069   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.720  -0.406   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      40.506  -4.843   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.575   0.624   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.110   0.148   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      41.971  -4.367   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.966   1.179   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      43.116  -5.398   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.501   0.703   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.357   1.733   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      44.580  -4.922   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.518   3.265   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       4.111   3.891   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.850   1.413   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       3.790   5.398   0.000  0.00  0.00           C+0
HETATM   46  H   UNK     0      26.262  -3.092   0.000  0.00  0.00           H+0
HETATM   47  H   UNK     0      26.902  -3.300   0.000  0.00  0.00           H+0
HETATM   48  H   UNK     0      26.571  -0.486   0.000  0.00  0.00           H+0
HETATM   49  H   UNK     0      25.537   0.266   0.000  0.00  0.00           H+0
HETATM   50  H   UNK     0      27.120  -4.288   0.000  0.00  0.00           H+0
HETATM   51  H   UNK     0      28.153  -5.039   0.000  0.00  0.00           H+0
HETATM   52  H   UNK     0      23.472  -3.092   0.000  0.00  0.00           H+0
HETATM   53  H   UNK     0      30.219  -1.682   0.000  0.00  0.00           H+0
HETATM   54  H   UNK     0      24.197   0.266   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0      23.163  -0.486   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0      29.494  -5.039   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0      30.528  -4.288   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0      21.248  -2.920   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0      32.442  -1.854   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0      21.764  -1.006   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0      20.564  -0.751   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0      31.926  -3.767   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0      33.127  -4.023   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0      18.795  -2.658   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0      19.996  -2.913   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0      34.896  -2.116   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0      33.695  -1.860   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0      20.928  -4.426   0.000  0.00  0.00           H+0
HETATM   69  H   UNK     0      32.763  -0.347   0.000  0.00  0.00           H+0
HETATM   70  H   UNK     0      19.155  -0.452   0.000  0.00  0.00           H+0
HETATM   71  H   UNK     0      17.954  -0.197   0.000  0.00  0.00           H+0
HETATM   72  H   UNK     0      34.536  -4.322   0.000  0.00  0.00           H+0
HETATM   73  H   UNK     0      35.736  -4.577   0.000  0.00  0.00           H+0
HETATM   74  H   UNK     0      16.186  -2.103   0.000  0.00  0.00           H+0
HETATM   75  H   UNK     0      17.386  -2.359   0.000  0.00  0.00           H+0
HETATM   76  H   UNK     0      37.505  -2.670   0.000  0.00  0.00           H+0
HETATM   77  H   UNK     0      36.305  -2.415   0.000  0.00  0.00           H+0
HETATM   78  H   UNK     0      16.702  -0.190   0.000  0.00  0.00           H+0
HETATM   79  H   UNK     0      37.145  -4.877   0.000  0.00  0.00           H+0
HETATM   80  H   UNK     0      38.346  -5.132   0.000  0.00  0.00           H+0
HETATM   81  H   UNK     0      13.576  -1.549   0.000  0.00  0.00           H+0
HETATM   82  H   UNK     0      14.777  -1.804   0.000  0.00  0.00           H+0
HETATM   83  H   UNK     0      40.114  -3.225   0.000  0.00  0.00           H+0
HETATM   84  H   UNK     0      38.914  -2.970   0.000  0.00  0.00           H+0
HETATM   85  H   UNK     0      13.937   0.657   0.000  0.00  0.00           H+0
HETATM   86  H   UNK     0      12.736   0.913   0.000  0.00  0.00           H+0
HETATM   87  H   UNK     0      10.967  -0.994   0.000  0.00  0.00           H+0
HETATM   88  H   UNK     0      12.168  -1.249   0.000  0.00  0.00           H+0
HETATM   89  H   UNK     0      39.754  -5.431   0.000  0.00  0.00           H+0
HETATM   90  H   UNK     0      40.955  -5.686   0.000  0.00  0.00           H+0
HETATM   91  H   UNK     0      15.404   1.660   0.000  0.00  0.00           H+0
HETATM   92  H   UNK     0      11.327   1.212   0.000  0.00  0.00           H+0
HETATM   93  H   UNK     0      10.127   1.467   0.000  0.00  0.00           H+0
HETATM   94  H   UNK     0       8.358  -0.440   0.000  0.00  0.00           H+0
HETATM   95  H   UNK     0       9.559  -0.695   0.000  0.00  0.00           H+0
HETATM   96  H   UNK     0      42.724  -3.779   0.000  0.00  0.00           H+0
HETATM   97  H   UNK     0      41.523  -3.524   0.000  0.00  0.00           H+0
HETATM   98  H   UNK     0       8.874   1.474   0.000  0.00  0.00           H+0
HETATM   99  H   UNK     0      42.363  -5.986   0.000  0.00  0.00           H+0
HETATM  100  H   UNK     0      43.564  -6.241   0.000  0.00  0.00           H+0
HETATM  101  H   UNK     0       5.749   0.115   0.000  0.00  0.00           H+0
HETATM  102  H   UNK     0       6.949  -0.140   0.000  0.00  0.00           H+0
HETATM  103  H   UNK     0      44.875  -5.830   0.000  0.00  0.00           H+0
HETATM  104  H   UNK     0      45.489  -4.627   0.000  0.00  0.00           H+0
HETATM  105  H   UNK     0      44.285  -4.014   0.000  0.00  0.00           H+0
HETATM  106  H   UNK     0       9.194   2.980   0.000  0.00  0.00           H+0
HETATM  107  H   UNK     0       6.345   3.742   0.000  0.00  0.00           H+0
HETATM  108  H   UNK     0       3.188   4.139   0.000  0.00  0.00           H+0
HETATM  109  H   UNK     0       4.725   5.596   0.000  0.00  0.00           H+0
HETATM  110  H   UNK     0       3.592   6.332   0.000  0.00  0.00           H+0
HETATM  111  H   UNK     0       2.857   5.199   0.000  0.00  0.00           H+0
CONECT    1    9   13                                                       
CONECT    2   10   14                                                       
CONECT    3   17   68                                                       
CONECT    4   18   69                                                       
CONECT    5   27   91                                                       
CONECT    6   37  106                                                       
CONECT    7   43   44                                                       
CONECT    8   44                                                            
CONECT    9    1   10   11   46                                             
CONECT   10    2    9   12   47                                             
CONECT   11    9   15   48   49                                             
CONECT   12   10   16   50   51                                             
CONECT   13    1   15   17   52                                             
CONECT   14    2   16   18   53                                             
CONECT   15   11   13   54   55                                             
CONECT   16   12   14   56   57                                             
CONECT   17    3   13   19   58                                             
CONECT   18    4   14   20   59                                             
CONECT   19   17   21   60   61                                             
CONECT   20   18   22   62   63                                             
CONECT   21   19   23   64   65                                             
CONECT   22   20   24   66   67                                             
CONECT   23   21   25   70   71                                             
CONECT   24   22   26   72   73                                             
CONECT   25   23   27   74   75                                             
CONECT   26   24   28   76   77                                             
CONECT   27    5   25   29   78                                             
CONECT   28   26   30   79   80                                             
CONECT   29   27   31   81   82                                             
CONECT   30   28   33   83   84                                             
CONECT   31   29   32   85   86                                             
CONECT   32   31   34   87   88                                             
CONECT   33   30   36   89   90                                             
CONECT   34   32   35   92   93                                             
CONECT   35   34   37   94   95                                             
CONECT   36   33   38   96   97                                             
CONECT   37    6   35   39   98                                             
CONECT   38   36   41   99  100                                             
CONECT   39   37   40  101  102                                             
CONECT   40   39   42   44                                                  
CONECT   41   38  103  104  105                                             
CONECT   42   40   43  107                                                  
CONECT   43    7   42   45  108                                             
CONECT   44    7    8   40                                                  
CONECT   45   43  109  110  111                                             
CONECT   46    9                                                            
CONECT   47   10                                                            
CONECT   48   11                                                            
CONECT   49   11                                                            
CONECT   50   12                                                            
CONECT   51   12                                                            
CONECT   52   13                                                            
CONECT   53   14                                                            
CONECT   54   15                                                            
CONECT   55   15                                                            
CONECT   56   16                                                            
CONECT   57   16                                                            
CONECT   58   17                                                            
CONECT   59   18                                                            
CONECT   60   19                                                            
CONECT   61   19                                                            
CONECT   62   20                                                            
CONECT   63   20                                                            
CONECT   64   21                                                            
CONECT   65   21                                                            
CONECT   66   22                                                            
CONECT   67   22                                                            
CONECT   68    3                                                            
CONECT   69    4                                                            
CONECT   70   23                                                            
CONECT   71   23                                                            
CONECT   72   24                                                            
CONECT   73   24                                                            
CONECT   74   25                                                            
CONECT   75   25                                                            
CONECT   76   26                                                            
CONECT   77   26                                                            
CONECT   78   27                                                            
CONECT   79   28                                                            
CONECT   80   28                                                            
CONECT   81   29                                                            
CONECT   82   29                                                            
CONECT   83   30                                                            
CONECT   84   30                                                            
CONECT   85   31                                                            
CONECT   86   31                                                            
CONECT   87   32                                                            
CONECT   88   32                                                            
CONECT   89   33                                                            
CONECT   90   33                                                            
CONECT   91    5                                                            
CONECT   92   34                                                            
CONECT   93   34                                                            
CONECT   94   35                                                            
CONECT   95   35                                                            
CONECT   96   36                                                            
CONECT   97   36                                                            
CONECT   98   37                                                            
CONECT   99   38                                                            
CONECT  100   38                                                            
CONECT  101   39                                                            
CONECT  102   39                                                            
CONECT  103   41                                                            
CONECT  104   41                                                            
CONECT  105   41                                                            
CONECT  106    6                                                            
CONECT  107   42                                                            
CONECT  108   43                                                            
CONECT  109   45                                                            
CONECT  110   45                                                            
CONECT  111   45                                                            
MASTER        0    0    0    0    0    0    0    0  111    0  226    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₆₆O₈

Average Mass

638.9151 Da

Monoisotopic Mass

638.47577 Da

IUPAC Name

5-methyl-3-{2,8,13-trihydroxy-13-[5'-(1-hydroxyundecyl)-[2,2'-bioxolane]-5-yl]tridecyl}-2,5-dihydrofuran-2-one

Traditional Name

5-methyl-3-{2,8,13-trihydroxy-13-[5'-(1-hydroxyundecyl)-[2,2'-bioxolane]-5-yl]tridecyl}-5H-furan-2-one

CAS Registry Number

Not Available

SMILES

[H]OC([H])(C([H])([H])C1=C([H])C([H])(OC1=O)C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])(O[H])C1([H])OC([H])(C([H])([H])C1([H])[H])C1([H])OC([H])(C([H])([H])C1([H])[H])C([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C37H66O8/c1-3-4-5-6-7-8-9-13-19-31(40)33-21-23-35(44-33)36-24-22-34(45-36)32(41)20-15-14-17-29(38)16-11-10-12-18-30(39)26-28-25-27(2)43-37(28)42/h25,27,29-36,38-41H,3-24,26H2,1-2H3

InChI Key

QFFLFGFTHVFFDL-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Annona purpurea	LOTUS Database	35616633
Asimina triloba	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as annonaceous acetogenins. These are waxy derivatives of fatty acids (usually C32 or C34), containing a terminal carboxylic acid combined with a 2-propanol unit at the C-2 position to form a methyl- substituted alpha,beta-unsaturated-gamma-lactone. One of their interesting structural features is a single, adjacent, or nonadjacent tetrahydrofuran (THF) or tetrahydropyran (THP) system with one or two flanking hydroxyl group(s) at the center of a long hydrocarbon chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Annonaceous acetogenins

Alternative Parents

Substituents

Annonaceae acetogenin skeleton
Long chain fatty alcohol
2-furanone
Dihydrofuran
Tetrahydrofuran
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Lactone
Secondary alcohol
Monocarboxylic acid or derivatives
Oxacycle
Ether
Dialkyl ether
Carboxylic acid derivative
Polyol
Organoheterocyclic compound
Organooxygen compound
Hydrocarbon derivative
Alcohol
Carbonyl group
Organic oxide
Organic oxygen compound
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	7.3	ChemAxon
pKa (Strongest Acidic)	13.31	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	125.68 Å²	ChemAxon
Rotatable Bond Count	25	ChemAxon
Refractivity	178.07 m³·mol⁻¹	ChemAxon
Polarizability	78.4 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

HMDB0029962

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB001242

KNApSAcK ID

Not Available

Chemspider ID

348733

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

393475

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-methyl-3-{2,8,13-trihydroxy-13-[5'-(1-hydroxyundecyl)-[2,2'-bioxolan]-5-yl]tridecyl}-5h-furan-2-one (NP0231379)

MOL for NP0231379 (5-methyl-3-{2,8,13-trihydroxy-13-[5'-(1-hydroxyundecyl)-[2,2'-bioxolan]-5-yl]tridecyl}-5h-furan-2-one)

3D MOL for NP0231379 (5-methyl-3-{2,8,13-trihydroxy-13-[5'-(1-hydroxyundecyl)-[2,2'-bioxolan]-5-yl]tridecyl}-5h-furan-2-one)

3D SDF for NP0231379 (5-methyl-3-{2,8,13-trihydroxy-13-[5'-(1-hydroxyundecyl)-[2,2'-bioxolan]-5-yl]tridecyl}-5h-furan-2-one)

3D-SDF for NP0231379 (5-methyl-3-{2,8,13-trihydroxy-13-[5'-(1-hydroxyundecyl)-[2,2'-bioxolan]-5-yl]tridecyl}-5h-furan-2-one)

PDB for NP0231379 (5-methyl-3-{2,8,13-trihydroxy-13-[5'-(1-hydroxyundecyl)-[2,2'-bioxolan]-5-yl]tridecyl}-5h-furan-2-one)

3D PDB for NP0231379 (5-methyl-3-{2,8,13-trihydroxy-13-[5'-(1-hydroxyundecyl)-[2,2'-bioxolan]-5-yl]tridecyl}-5h-furan-2-one)

SMILES for NP0231379 (5-methyl-3-{2,8,13-trihydroxy-13-[5'-(1-hydroxyundecyl)-[2,2'-bioxolan]-5-yl]tridecyl}-5h-furan-2-one)

INCHI for NP0231379 (5-methyl-3-{2,8,13-trihydroxy-13-[5'-(1-hydroxyundecyl)-[2,2'-bioxolan]-5-yl]tridecyl}-5h-furan-2-one)

Structure for NP0231379 (5-methyl-3-{2,8,13-trihydroxy-13-[5'-(1-hydroxyundecyl)-[2,2'-bioxolan]-5-yl]tridecyl}-5h-furan-2-one)

3D Structure for NP0231379 (5-methyl-3-{2,8,13-trihydroxy-13-[5'-(1-hydroxyundecyl)-[2,2'-bioxolan]-5-yl]tridecyl}-5h-furan-2-one)