NP-MRD: Showing NP-Card for (5s)-3-[(15r)-13,15-dihydroxy-15-[(2r,5r)-5-[(1s)-1-hydroxytridecyl]oxolan-2-yl]-3-oxopentadecyl]-5-methyl-5h-furan-2-one (NP0214793)

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Record Information

Version

1.0

Created at

2022-09-05 14:12:02 UTC

Updated at

2022-09-05 14:12:02 UTC

NP-MRD ID

NP0214793

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(5s)-3-[(15r)-13,15-dihydroxy-15-[(2r,5r)-5-[(1s)-1-hydroxytridecyl]oxolan-2-yl]-3-oxopentadecyl]-5-methyl-5h-furan-2-one

Description

Tonkinin A 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. It was first documented in 2022 (PMID: 36051722). Based on a literature review a significant number of articles have been published on tonkinin A (PMID: 36050584) (PMID: 36044365) (PMID: 36043368) (PMID: 36038174).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052216122D          

 44 45  0  0  1  0            999 V2000
   -0.4065  -14.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0710  -14.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0851  -13.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2411  -12.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0616  -12.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5297   -9.8908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 15 44  1  0  0  0  0
M  END

     RDKit          3D

110111  0  0  0  0  0  0  0  0999 V2000
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 44 15  1  0
 42 37  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
  2 48  1  0
  2 49  1  0
  3 50  1  0
  3 51  1  0
  4 52  1  0
  4 53  1  0
  5 54  1  0
  5 55  1  0
  6 56  1  0
  6 57  1  0
  7 58  1  0
  7 59  1  0
  8 60  1  0
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 13 70  1  1
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 15 72  1  6
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 16 74  1  0
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 24 84  1  0
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 27 90  1  0
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 29 95  1  0
 30 96  1  0
 30 97  1  0
 31 98  1  0
 31 99  1  0
 32100  1  0
 32101  1  0
 35102  1  0
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 36104  1  0
 36105  1  0
 38106  1  0
 39107  1  6
 40108  1  0
 40109  1  0
 40110  1  0
M  END


  Mrv1652309052216122D          

 44 45  0  0  1  0            999 V2000
   -0.4065  -14.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0710  -14.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495  -14.0903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0851  -13.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9055  -13.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411  -12.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0616  -12.4105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3971  -11.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2176  -11.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5532  -10.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3737  -10.7307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7092   -9.9770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5297   -9.8908    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0146  -10.5582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8653   -9.1371    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4528   -8.4226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0048   -7.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7585   -8.1451    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4729   -7.7326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4729   -6.9076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1874   -8.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9019   -7.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9019   -6.9076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6163   -8.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3308   -7.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0453   -8.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7598   -7.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4742   -8.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1887   -7.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9032   -8.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6176   -7.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3321   -8.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0466   -7.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0466   -6.9076    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7611   -8.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4755   -7.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1900   -8.1451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9437   -7.8095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4957   -8.4226    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.3162   -8.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0832   -9.1371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.2762   -8.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6631   -9.5176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6722   -8.9656    0.0000 O   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  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
 15 13  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  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  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 37 42  1  0  0  0  0
 42 43  2  0  0  0  0
 18 44  1  0  0  0  0
 15 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0214793

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCC[C@H](O)[C@H]1CC[C@@H](O1)[C@H](O)CC(O)CCCCCCCCCC(=O)CCC1=C[C@H](C)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C37H66O7/c1-3-4-5-6-7-8-9-13-16-19-22-33(40)35-25-26-36(44-35)34(41)28-32(39)21-18-15-12-10-11-14-17-20-31(38)24-23-30-27-29(2)43-37(30)42/h27,29,32-36,39-41H,3-26,28H2,1-2H3/t29-,32?,33-,34+,35+,36+/m0/s1

> <INCHI_KEY>
ZGJBROCWEAASGS-FGYJBXQHSA-N

> <FORMULA>
C37H66O7

> <MOLECULAR_WEIGHT>
622.928

> <EXACT_MASS>
622.480854465

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
110

> <JCHEM_AVERAGE_POLARIZABILITY>
79.43546771230379

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(5S)-3-[(15R)-13,15-dihydroxy-15-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-3-oxopentadecyl]-5-methyl-2,5-dihydrofuran-2-one

> <JCHEM_LOGP>
8.730098763666664

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.943188325103375

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.31230566069896

> <JCHEM_PKA_STRONGEST_BASIC>
-2.722962569593337

> <JCHEM_POLAR_SURFACE_AREA>
113.29

> <JCHEM_REFRACTIVITY>
177.47350000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
28

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(5S)-3-[(15R)-13,15-dihydroxy-15-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-3-oxopentadecyl]-5-methyl-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      -0.759 -27.870   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.132 -26.463   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.399 -26.302   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.025 -24.895   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.557 -24.734   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.183 -23.327   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.715 -23.166   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.341 -21.759   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       7.873 -21.598   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.499 -20.192   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.031 -20.031   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.657 -18.624   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.189 -18.463   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      13.094 -19.709   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      12.815 -17.056   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.045 -15.722   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.076 -14.578   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.482 -15.204   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.816 -14.434   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      15.816 -12.894   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      17.150 -15.204   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.484 -14.434   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      18.484 -12.894   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      19.817 -15.204   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      21.151 -14.434   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      22.485 -15.204   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      23.818 -14.434   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      25.152 -15.204   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      26.486 -14.434   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      27.819 -15.204   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      29.153 -14.434   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      30.487 -15.204   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      31.820 -14.434   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      31.820 -12.894   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      33.154 -15.204   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      34.488 -14.434   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      35.821 -15.204   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      37.228 -14.578   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      38.259 -15.722   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      39.790 -15.561   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      37.489 -17.056   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      35.982 -16.736   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      34.838 -17.766   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      14.321 -16.736   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   44                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   44                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   42                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   37   43                                                  
CONECT   43   42                                                            
CONECT   44   18   15                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   90    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₆₆O₇

Average Mass

622.9280 Da

Monoisotopic Mass

622.48085 Da

IUPAC Name

(5S)-3-[(15R)-13,15-dihydroxy-15-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-3-oxopentadecyl]-5-methyl-2,5-dihydrofuran-2-one

Traditional Name

(5S)-3-[(15R)-13,15-dihydroxy-15-[(2R,5R)-5-[(1S)-1-hydroxytridecyl]oxolan-2-yl]-3-oxopentadecyl]-5-methyl-5H-furan-2-one

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCC[C@H](O)[C@H]1CC[C@@H](O1)[C@H](O)CC(O)CCCCCCCCCC(=O)CCC1=C[C@H](C)OC1=O

InChI Identifier

InChI=1S/C37H66O7/c1-3-4-5-6-7-8-9-13-16-19-22-33(40)35-25-26-36(44-35)34(41)28-32(39)21-18-15-12-10-11-14-17-20-31(38)24-23-30-27-29(2)43-37(30)42/h27,29,32-36,39-41H,3-26,28H2,1-2H3/t29-,32?,33-,34+,35+,36+/m0/s1

InChI Key

ZGJBROCWEAASGS-FGYJBXQHSA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 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
Oxolane
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Secondary alcohol
Lactone
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Ether
Dialkyl ether
Organooxygen compound
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organic oxide
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	8.73	ChemAxon
pKa (Strongest Acidic)	13.31	ChemAxon
pKa (Strongest Basic)	-2.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	113.29 Å²	ChemAxon
Rotatable Bond Count	28	ChemAxon
Refractivity	177.47 m³·mol⁻¹	ChemAxon
Polarizability	79.44 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00038867

Chemspider ID

23326541

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44559059

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wako M, Kono H, Koyama K, Fujimaki T, Furuya N, Haro H: The Anatomical Position of Graf's Standard Plane and Its Relationship With Pelvic Morphology: A Computed Tomography-Based Study. Cureus. 2022 Jul 28;14(7):e27424. doi: 10.7759/cureus.27424. eCollection 2022 Jul. [PubMed:36051722 ]
Jayroe M, Aguilar DR, Porter A, Cima M, Chai S, Hayman K: Transmission Analysis of COVID-19 Outbreaks Associated with Places of Worship, Arkansas, May 2020-December 2020. J Relig Health. 2022 Sep 1. pii: 10.1007/s10943-022-01653-y. doi: 10.1007/s10943-022-01653-y. [PubMed:36050584 ]
Belik AA, Khalyavin DD, Matsushita Y, Yamaura K: Triple A-Site Cation Ordering in the Ferrimagnetic Y2CuGaMn4O12 Perovskite. Inorg Chem. 2022 Sep 12;61(36):14428-14435. doi: 10.1021/acs.inorgchem.2c02343. Epub 2022 Aug 31. [PubMed:36044365 ]
Siwach P, Sikarwar P, Rajput SA, Antharjanam S, Chandiran AK: The effect of halogenated spacer cations on structural symmetry-breaking in 2D halide double perovskites. Chem Commun (Camb). 2022 Aug 31. doi: 10.1039/d2cc02747j. [PubMed:36043368 ]
Abukhadijah HJ, Turk-Adawi KI, Dewart N, Grace SL: Qualitative study measuring the usability of the International Cardiac Rehabilitation Registry. BMJ Open. 2022 Aug 29;12(8):e064255. doi: 10.1136/bmjopen-2022-064255. [PubMed:36038174 ]
LOTUS database [Link]

Showing NP-Card for (5s)-3-[(15r)-13,15-dihydroxy-15-[(2r,5r)-5-[(1s)-1-hydroxytridecyl]oxolan-2-yl]-3-oxopentadecyl]-5-methyl-5h-furan-2-one (NP0214793)

MOL for NP0214793 ((5s)-3-[(15r)-13,15-dihydroxy-15-[(2r,5r)-5-[(1s)-1-hydroxytridecyl]oxolan-2-yl]-3-oxopentadecyl]-5-methyl-5h-furan-2-one)

3D MOL for NP0214793 ((5s)-3-[(15r)-13,15-dihydroxy-15-[(2r,5r)-5-[(1s)-1-hydroxytridecyl]oxolan-2-yl]-3-oxopentadecyl]-5-methyl-5h-furan-2-one)

3D SDF for NP0214793 ((5s)-3-[(15r)-13,15-dihydroxy-15-[(2r,5r)-5-[(1s)-1-hydroxytridecyl]oxolan-2-yl]-3-oxopentadecyl]-5-methyl-5h-furan-2-one)

3D-SDF for NP0214793 ((5s)-3-[(15r)-13,15-dihydroxy-15-[(2r,5r)-5-[(1s)-1-hydroxytridecyl]oxolan-2-yl]-3-oxopentadecyl]-5-methyl-5h-furan-2-one)

PDB for NP0214793 ((5s)-3-[(15r)-13,15-dihydroxy-15-[(2r,5r)-5-[(1s)-1-hydroxytridecyl]oxolan-2-yl]-3-oxopentadecyl]-5-methyl-5h-furan-2-one)

3D PDB for NP0214793 ((5s)-3-[(15r)-13,15-dihydroxy-15-[(2r,5r)-5-[(1s)-1-hydroxytridecyl]oxolan-2-yl]-3-oxopentadecyl]-5-methyl-5h-furan-2-one)

SMILES for NP0214793 ((5s)-3-[(15r)-13,15-dihydroxy-15-[(2r,5r)-5-[(1s)-1-hydroxytridecyl]oxolan-2-yl]-3-oxopentadecyl]-5-methyl-5h-furan-2-one)

INCHI for NP0214793 ((5s)-3-[(15r)-13,15-dihydroxy-15-[(2r,5r)-5-[(1s)-1-hydroxytridecyl]oxolan-2-yl]-3-oxopentadecyl]-5-methyl-5h-furan-2-one)

Structure for NP0214793 ((5s)-3-[(15r)-13,15-dihydroxy-15-[(2r,5r)-5-[(1s)-1-hydroxytridecyl]oxolan-2-yl]-3-oxopentadecyl]-5-methyl-5h-furan-2-one)

3D Structure for NP0214793 ((5s)-3-[(15r)-13,15-dihydroxy-15-[(2r,5r)-5-[(1s)-1-hydroxytridecyl]oxolan-2-yl]-3-oxopentadecyl]-5-methyl-5h-furan-2-one)