NP-MRD: Showing NP-Card for 3-{3,13-dihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]-8-oxotridecyl}-5-methyl-5h-furan-2-one (NP0226125)

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Record Information

Version

2.0

Created at

2022-09-06 05:04:24 UTC

Updated at

2022-09-06 05:04:24 UTC

NP-MRD ID

NP0226125

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-{3,13-dihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]-8-oxotridecyl}-5-methyl-5h-furan-2-one

Description

3-{3,13-Dihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]-8-oxotridecyl}-5-methyl-2,5-dihydrofuran-2-one 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. 3-{3,13-dihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]-8-oxotridecyl}-5-methyl-5h-furan-2-one is found in Disepalum plagioneurum. 3-{3,13-Dihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]-8-oxotridecyl}-5-methyl-2,5-dihydrofuran-2-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv1533004231518502D          

 42 43  0  0  0  0            999 V2000
   -1.4684  -13.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1329  -13.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3124  -13.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0232  -12.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8436  -12.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1792  -11.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9997  -11.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3352  -10.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1557  -10.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4913   -9.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3118   -9.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6473   -9.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4678   -8.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9527   -9.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8033   -8.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3908   -7.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9429   -6.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6966   -7.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6103   -8.0094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4110   -6.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4110   -5.9515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1255   -7.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8400   -6.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5544   -7.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2689   -6.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9834   -7.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9834   -8.0140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6979   -6.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4123   -7.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1268   -6.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8413   -7.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5557   -6.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5557   -5.9515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2702   -7.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9847   -6.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6991   -7.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4528   -6.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0049   -7.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8253   -7.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5924   -8.1810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7854   -8.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1723   -8.5615    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  0  0  0  0
 13 15  1  0  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  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 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
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  2  0  0  0  0
M  END


  Mrv1533004231518502D          

 42 43  0  0  0  0            999 V2000
   -1.4684  -13.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1329  -13.2204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3124  -13.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0232  -12.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8436  -12.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1792  -11.5406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9997  -11.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3352  -10.7007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1557  -10.6145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4913   -9.8608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3118   -9.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6473   -9.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4678   -8.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9527   -9.6021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8033   -8.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3908   -7.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9429   -6.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6966   -7.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6103   -8.0094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4110   -6.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4110   -5.9515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1255   -7.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8400   -6.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5544   -7.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2689   -6.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9834   -7.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9834   -8.0140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6979   -6.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4123   -7.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1268   -6.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8413   -7.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5557   -6.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5557   -5.9515    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2702   -7.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9847   -6.7765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6991   -7.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4528   -6.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0049   -7.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8253   -7.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5924   -8.1810    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.7854   -8.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1723   -8.5615    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  0  0  0  0
 13 15  1  0  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  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 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
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 36 41  1  0  0  0  0
 41 42  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0226125

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCCCC(=O)CCCCC(O)CCC1=CC(C)OC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H62O7/c1-3-4-5-6-7-8-9-10-11-12-20-31(38)33-24-25-34(42-33)32(39)21-16-15-18-29(36)17-13-14-19-30(37)23-22-28-26-27(2)41-35(28)40/h26-27,30-34,37-39H,3-25H2,1-2H3

> <INCHI_KEY>
KCAXYJVUOXXZQC-UHFFFAOYSA-N

> <FORMULA>
C35H62O7

> <MOLECULAR_WEIGHT>
594.874

> <EXACT_MASS>
594.449554336

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
74.21432726498657

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{3,13-dihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]-8-oxotridecyl}-5-methyl-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
6.44

> <JCHEM_LOGP>
7.913755439666668

> <ALOGPS_LOGS>
-5.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.997928679055935

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.33261103075792

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2128019342768495

> <JCHEM_POLAR_SURFACE_AREA>
113.28999999999999

> <JCHEM_REFRACTIVITY>
168.31509999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-{3,13-dihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]-8-oxotridecyl}-5-methyl-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0      -2.741 -26.085   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.115 -24.678   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.583 -24.517   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.043 -23.110   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.575 -22.949   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.201 -21.542   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.733 -21.381   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.359 -19.975   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.891 -19.814   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.517 -18.407   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.049 -18.246   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.675 -16.839   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.207 -16.678   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      11.112 -17.924   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      10.833 -15.271   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.063 -13.937   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.093 -12.793   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.500 -13.419   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      12.339 -14.951   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      13.834 -12.649   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      13.834 -11.109   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      15.168 -13.419   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.501 -12.649   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      17.835 -13.419   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      19.169 -12.649   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      20.502 -13.419   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      20.502 -14.959   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      21.836 -12.649   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      23.170 -13.419   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      24.503 -12.649   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      25.837 -13.419   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      27.171 -12.649   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      27.171 -11.109   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      28.504 -13.419   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      29.838 -12.649   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      31.172 -13.419   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      32.579 -12.793   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      33.609 -13.937   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      35.141 -13.776   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      32.839 -15.271   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      31.333 -14.951   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      30.188 -15.981   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   19                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18   15                                                       
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   41                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   36   42                                                  
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₆₂O₇

Average Mass

594.8740 Da

Monoisotopic Mass

594.44955 Da

IUPAC Name

3-{3,13-dihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]-8-oxotridecyl}-5-methyl-2,5-dihydrofuran-2-one

Traditional Name

3-{3,13-dihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]-8-oxotridecyl}-5-methyl-5H-furan-2-one

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCC(O)C1CCC(O1)C(O)CCCCC(=O)CCCCC(O)CCC1=CC(C)OC1=O

InChI Identifier

InChI=1S/C35H62O7/c1-3-4-5-6-7-8-9-10-11-12-20-31(38)33-24-25-34(42-33)32(39)21-16-15-18-29(36)17-13-14-19-30(37)23-22-28-26-27(2)41-35(28)40/h26-27,30-34,37-39H,3-25H2,1-2H3

InChI Key

KCAXYJVUOXXZQC-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Disepalum plagioneurum	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
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	6.44	ALOGPS
logP	7.91	ChemAxon
logS	-5.8	ALOGPS
pKa (Strongest Acidic)	13.33	ChemAxon
pKa (Strongest Basic)	-1.2	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	26	ChemAxon
Refractivity	168.32 m³·mol⁻¹	ChemAxon
Polarizability	74.21 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

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

73238316

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-{3,13-dihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]-8-oxotridecyl}-5-methyl-5h-furan-2-one (NP0226125)

MOL for NP0226125 (3-{3,13-dihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]-8-oxotridecyl}-5-methyl-5h-furan-2-one)

3D MOL for NP0226125 (3-{3,13-dihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]-8-oxotridecyl}-5-methyl-5h-furan-2-one)

3D SDF for NP0226125 (3-{3,13-dihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]-8-oxotridecyl}-5-methyl-5h-furan-2-one)

3D-SDF for NP0226125 (3-{3,13-dihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]-8-oxotridecyl}-5-methyl-5h-furan-2-one)

PDB for NP0226125 (3-{3,13-dihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]-8-oxotridecyl}-5-methyl-5h-furan-2-one)

3D PDB for NP0226125 (3-{3,13-dihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]-8-oxotridecyl}-5-methyl-5h-furan-2-one)

SMILES for NP0226125 (3-{3,13-dihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]-8-oxotridecyl}-5-methyl-5h-furan-2-one)

INCHI for NP0226125 (3-{3,13-dihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]-8-oxotridecyl}-5-methyl-5h-furan-2-one)

Structure for NP0226125 (3-{3,13-dihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]-8-oxotridecyl}-5-methyl-5h-furan-2-one)

3D Structure for NP0226125 (3-{3,13-dihydroxy-13-[5-(1-hydroxytridecyl)oxolan-2-yl]-8-oxotridecyl}-5-methyl-5h-furan-2-one)