NP-MRD: Showing NP-Card for 6-hydroxy-4,14,16-trimethyl-17-(4,16,18,20-tetrahydroxy-8-methoxy-15,19-dimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl)octadeca-8,10,14-trienoic acid (NP0142372)

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Record Information

Version

2.0

Created at

2022-09-01 20:54:15 UTC

Updated at

2022-09-01 20:54:16 UTC

NP-MRD ID

NP0142372

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-hydroxy-4,14,16-trimethyl-17-(4,16,18,20-tetrahydroxy-8-methoxy-15,19-dimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl)octadeca-8,10,14-trienoic acid

Description

6-Hydroxy-4,14,16-trimethyl-17-(4,16,18,20-tetrahydroxy-8-methoxy-15,19-dimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl)octadeca-8,10,14-trienoic acid belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions. 6-hydroxy-4,14,16-trimethyl-17-(4,16,18,20-tetrahydroxy-8-methoxy-15,19-dimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl)octadeca-8,10,14-trienoic acid is found in Burkholderia gladioli. Based on a literature review very few articles have been published on 6-hydroxy-4,14,16-trimethyl-17-(4,16,18,20-tetrahydroxy-8-methoxy-15,19-dimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl)octadeca-8,10,14-trienoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309012222542D          

 55 55  0  0  0  0            999 V2000
    2.1434  -11.9625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2881   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5749   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -9.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868  -10.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  4  0  0  0
  5  6  2  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  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
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  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
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 30 28  1  4  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 33 34  1  0  0  0  0
 35 34  1  4  0  0  0
 35 36  2  0  0  0  0
 37 36  1  4  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 25 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
  3 55  1  0  0  0  0
M  END

     RDKit          3D

131131  0  0  0  0  0  0  0  0999 V2000
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   -4.1233   -3.0673   -0.9520 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309012222542D          

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  3 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0142372

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1CCCC(O)CC(OC(=O)CC(O)C(C)C(O)CC(O)C(C)CC=CC=CC1)C(C)C(C)C=C(C)CCC=CC=CCC(O)CC(C)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C45H76O10/c1-31(18-13-9-8-10-15-20-37(46)27-32(2)24-25-44(51)52)26-34(4)35(5)43-28-38(47)21-17-23-39(54-7)22-16-12-11-14-19-33(3)40(48)29-41(49)36(6)42(50)30-45(53)55-43/h8-12,14-16,26,32-43,46-50H,13,17-25,27-30H2,1-7H3,(H,51,52)

> <INCHI_KEY>
QOJUVWWXRXLGFG-UHFFFAOYSA-N

> <FORMULA>
C45H76O10

> <MOLECULAR_WEIGHT>
777.093

> <EXACT_MASS>
776.543848647

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
91.42682282504069

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-hydroxy-4,14,16-trimethyl-17-(4,16,18,20-tetrahydroxy-8-methoxy-15,19-dimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl)octadeca-8,10,14-trienoic acid

> <ALOGPS_LOGP>
5.72

> <JCHEM_LOGP>
6.472005417

> <ALOGPS_LOGS>
-5.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.21605068462835

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.772100720156111

> <JCHEM_PKA_STRONGEST_BASIC>
-1.1491924316879807

> <JCHEM_POLAR_SURFACE_AREA>
173.98

> <JCHEM_REFRACTIVITY>
224.95350000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.38e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-hydroxy-4,14,16-trimethyl-17-(4,16,18,20-tetrahydroxy-8-methoxy-15,19-dimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl)octadeca-8,10,14-trienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 01-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-SEP-22         0                                  
HETATM    1  C   UNK     0       4.001 -22.330   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.335 -21.560   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.335 -20.020   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001 -20.790   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667 -20.020   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667 -18.480   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001 -17.710   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001 -16.170   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335 -15.400   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001 -13.090   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668 -13.090   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       8.002 -13.860   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002 -10.780   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.336 -13.090   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669 -10.780   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      10.669  -9.240   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.003 -13.090   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      13.337 -13.860   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      10.669 -13.860   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      10.669 -15.400   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.003 -17.710   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.337 -15.400   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.242 -14.154   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.670 -16.170   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      16.004 -15.400   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      17.338 -16.170   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.338 -13.090   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      18.672 -10.780   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      18.672  -9.240   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      20.005  -8.470   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      20.005  -6.930   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      21.339  -6.160   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      21.339  -4.620   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      22.673  -6.930   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      24.006  -6.160   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      24.006  -4.620   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      25.340  -6.930   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      26.674  -6.160   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      28.007  -6.930   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      29.341  -6.160   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0      28.007  -8.470   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       9.336 -16.170   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       9.336 -17.710   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      10.669 -18.480   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0       8.002 -18.480   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       8.002 -20.020   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       6.668 -20.790   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   55                                                  
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   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   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   50                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   25   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54    3                                                       
MASTER        0    0    0    0    0    0    0    0   55    0  110    0
END

View in JSmol

Synonyms

Value	Source
6-Hydroxy-4,14,16-trimethyl-17-(4,16,18,20-tetrahydroxy-8-methoxy-15,19-dimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl)octadeca-8,10,14-trienoate	Generator

Chemical Formula

C₄₅H₇₆O₁₀

Average Mass

777.0930 Da

Monoisotopic Mass

776.54385 Da

IUPAC Name

6-hydroxy-4,14,16-trimethyl-17-(4,16,18,20-tetrahydroxy-8-methoxy-15,19-dimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl)octadeca-8,10,14-trienoic acid

Traditional Name

6-hydroxy-4,14,16-trimethyl-17-(4,16,18,20-tetrahydroxy-8-methoxy-15,19-dimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl)octadeca-8,10,14-trienoic acid

CAS Registry Number

Not Available

SMILES

COC1CCCC(O)CC(OC(=O)CC(O)C(C)C(O)CC(O)C(C)CC=CC=CC1)C(C)C(C)C=C(C)CCC=CC=CCC(O)CC(C)CCC(O)=O

InChI Identifier

InChI=1S/C45H76O10/c1-31(18-13-9-8-10-15-20-37(46)27-32(2)24-25-44(51)52)26-34(4)35(5)43-28-38(47)21-17-23-39(54-7)22-16-12-11-14-19-33(3)40(48)29-41(49)36(6)42(50)30-45(53)55-43/h8-12,14-16,26,32-43,46-50H,13,17-25,27-30H2,1-7H3,(H,51,52)

InChI Key

QOJUVWWXRXLGFG-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
Burkholderia gladioli	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lineolic acids and derivatives. These are derivatives of lineolic acid. Lineolic acid is a polyunsaturated omega-6 18 carbon long fatty acid, with two CC double bonds at the 9- and 12-positions.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Lineolic acids and derivatives

Direct Parent

Lineolic acids and derivatives

Alternative Parents

Substituents

Octadecanoid
Long-chain fatty acid
Macrolide
Methyl-branched fatty acid
Hydroxy fatty acid
Heterocyclic fatty acid
Branched fatty acid
Fatty acid
Unsaturated fatty acid
Dicarboxylic acid or derivatives
Secondary alcohol
Lactone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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	5.72	ALOGPS
logP	6.47	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	4.77	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	173.98 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	224.95 m³·mol⁻¹	ChemAxon
Polarizability	91.43 Å³	ChemAxon
Number of Rings	1	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

162901022

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 6-hydroxy-4,14,16-trimethyl-17-(4,16,18,20-tetrahydroxy-8-methoxy-15,19-dimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl)octadeca-8,10,14-trienoic acid (NP0142372)

MOL for NP0142372 (6-hydroxy-4,14,16-trimethyl-17-(4,16,18,20-tetrahydroxy-8-methoxy-15,19-dimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl)octadeca-8,10,14-trienoic acid)

3D MOL for NP0142372 (6-hydroxy-4,14,16-trimethyl-17-(4,16,18,20-tetrahydroxy-8-methoxy-15,19-dimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl)octadeca-8,10,14-trienoic acid)

3D SDF for NP0142372 (6-hydroxy-4,14,16-trimethyl-17-(4,16,18,20-tetrahydroxy-8-methoxy-15,19-dimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl)octadeca-8,10,14-trienoic acid)

3D-SDF for NP0142372 (6-hydroxy-4,14,16-trimethyl-17-(4,16,18,20-tetrahydroxy-8-methoxy-15,19-dimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl)octadeca-8,10,14-trienoic acid)

PDB for NP0142372 (6-hydroxy-4,14,16-trimethyl-17-(4,16,18,20-tetrahydroxy-8-methoxy-15,19-dimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl)octadeca-8,10,14-trienoic acid)

3D PDB for NP0142372 (6-hydroxy-4,14,16-trimethyl-17-(4,16,18,20-tetrahydroxy-8-methoxy-15,19-dimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl)octadeca-8,10,14-trienoic acid)

SMILES for NP0142372 (6-hydroxy-4,14,16-trimethyl-17-(4,16,18,20-tetrahydroxy-8-methoxy-15,19-dimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl)octadeca-8,10,14-trienoic acid)

INCHI for NP0142372 (6-hydroxy-4,14,16-trimethyl-17-(4,16,18,20-tetrahydroxy-8-methoxy-15,19-dimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl)octadeca-8,10,14-trienoic acid)

Structure for NP0142372 (6-hydroxy-4,14,16-trimethyl-17-(4,16,18,20-tetrahydroxy-8-methoxy-15,19-dimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl)octadeca-8,10,14-trienoic acid)

3D Structure for NP0142372 (6-hydroxy-4,14,16-trimethyl-17-(4,16,18,20-tetrahydroxy-8-methoxy-15,19-dimethyl-22-oxo-1-oxacyclodocosa-10,12-dien-2-yl)octadeca-8,10,14-trienoic acid)