NP-MRD: Showing NP-Card for 3,11,15-trihydroxy-10,12,14-trimethyl-17-oxo-17-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}phenyl)heptadeca-4,6,8-trienoic acid (NP0245172)

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Record Information

Version

1.0

Created at

2022-09-07 06:09:05 UTC

Updated at

2022-09-07 06:09:05 UTC

NP-MRD ID

NP0245172

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,11,15-trihydroxy-10,12,14-trimethyl-17-oxo-17-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}phenyl)heptadeca-4,6,8-trienoic acid

Description

3,11,15-Trihydroxy-10,12,14-trimethyl-17-oxo-17-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}phenyl)heptadeca-4,6,8-trienoic acid belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms. Based on a literature review very few articles have been published on 3,11,15-trihydroxy-10,12,14-trimethyl-17-oxo-17-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}phenyl)heptadeca-4,6,8-trienoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072208092D          

 44 45  0  0  0  0            999 V2000
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1473   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  0  0  0  0
  5  4  1  4  0  0  0
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  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
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 43 44  2  0  0  0  0
 27 44  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652309072208092D          

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    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -2.0625    0.0000 O   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
   12.1460   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -2.0625    0.0000 O   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
   13.5749   -2.8875    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
   14.2894   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4328   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5749   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  4  0  0  0
  3  4  2  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
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  2 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
 20 21  1  0  0  0  0
 20 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  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 32 41  1  0  0  0  0
 41 42  1  0  0  0  0
 30 43  1  0  0  0  0
 43 44  2  0  0  0  0
 27 44  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0245172

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(CC(C)C(O)C(C)C=CC=CC=CC(O)CC(O)=O)C(O)CC(=O)C1=CC=C(NC2OC(CO)C(O)C(O)C2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C32H47NO11/c1-18(8-6-4-5-7-9-23(35)15-27(38)39)28(40)20(3)14-19(2)24(36)16-25(37)21-10-12-22(13-11-21)33-32-31(43)30(42)29(41)26(17-34)44-32/h4-13,18-20,23-24,26,28-36,40-43H,14-17H2,1-3H3,(H,38,39)

> <INCHI_KEY>
FKOZUOZLANCREK-UHFFFAOYSA-N

> <FORMULA>
C32H47NO11

> <MOLECULAR_WEIGHT>
621.724

> <EXACT_MASS>
621.314911337

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
68.71260950409331

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,11,15-trihydroxy-10,12,14-trimethyl-17-oxo-17-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}phenyl)heptadeca-4,6,8-trienoic acid

> <JCHEM_LOGP>
0.5106850126666673

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.494271043480941

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.482162199008837

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6127567881484097

> <JCHEM_POLAR_SURFACE_AREA>
217.23999999999995

> <JCHEM_REFRACTIVITY>
166.33409999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3,11,15-trihydroxy-10,12,14-trimethyl-17-oxo-17-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}phenyl)heptadeca-4,6,8-trienoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.337  -6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      12.003  -3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      10.669  -1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336   0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       6.668   0.770   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       8.002   3.080   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.668   5.390   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       5.335   3.080   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      14.670  -3.850   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      16.004  -6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      16.004  -7.700   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.338  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      18.672  -6.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      18.672  -7.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.005  -5.390   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      20.005  -3.850   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      21.339  -6.160   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      22.673  -5.390   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      22.673  -3.850   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      24.006  -6.160   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      25.340  -5.390   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      26.674  -6.160   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      26.674  -7.700   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      28.007  -8.470   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      28.007 -10.010   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      29.341 -10.780   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      29.341 -12.320   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      30.675 -13.090   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      32.008 -12.320   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      28.007 -13.090   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      28.007 -14.630   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      26.674 -12.320   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      25.340 -13.090   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      26.674 -10.780   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      25.340 -10.010   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      25.340  -8.470   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      24.006  -7.700   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   15                                                  
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   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    2   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   44                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   43                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   41                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   34   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   32   42                                                  
CONECT   42   41                                                            
CONECT   43   30   44                                                       
CONECT   44   43   27                                                       
MASTER        0    0    0    0    0    0    0    0   44    0   90    0
END

View in JSmol

Synonyms

Value	Source
3,11,15-Trihydroxy-10,12,14-trimethyl-17-oxo-17-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}phenyl)heptadeca-4,6,8-trienoate	Generator

Chemical Formula

C₃₂H₄₇NO₁₁

Average Mass

621.7240 Da

Monoisotopic Mass

621.31491 Da

IUPAC Name

3,11,15-trihydroxy-10,12,14-trimethyl-17-oxo-17-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}phenyl)heptadeca-4,6,8-trienoic acid

Traditional Name

3,11,15-trihydroxy-10,12,14-trimethyl-17-oxo-17-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}phenyl)heptadeca-4,6,8-trienoic acid

CAS Registry Number

Not Available

SMILES

CC(CC(C)C(O)C(C)C=CC=CC=CC(O)CC(O)=O)C(O)CC(=O)C1=CC=C(NC2OC(CO)C(O)C(O)C2O)C=C1

InChI Identifier

InChI=1S/C32H47NO11/c1-18(8-6-4-5-7-9-23(35)15-27(38)39)28(40)20(3)14-19(2)24(36)16-25(37)21-10-12-22(13-11-21)33-32-31(43)30(42)29(41)26(17-34)44-32/h4-13,18-20,23-24,26,28-36,40-43H,14-17H2,1-3H3,(H,38,39)

InChI Key

FKOZUOZLANCREK-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Long-chain fatty acids

Alternative Parents

Substituents

Long-chain fatty acid
Alkyl-phenylketone
Hexose monosaccharide
Butyrophenone
Glycosyl compound
N-glycosyl compound
Phenylketone
Phenylalkylamine
Aniline or substituted anilines
Aryl alkyl ketone
Aryl ketone
Benzoyl
Beta-hydroxy acid
Heterocyclic fatty acid
Branched fatty acid
Methyl-branched fatty acid
Amino fatty acid
Hydroxy fatty acid
Secondary aliphatic/aromatic amine
Monocyclic benzene moiety
Hydroxy acid
Monosaccharide
Beta-hydroxy ketone
Unsaturated fatty acid
Benzenoid
Oxane
Amino acid or derivatives
Amino acid
Ketone
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Secondary amine
Carboxylic acid derivative
Carboxylic acid
Polyol
Monocarboxylic acid or derivatives
Carbonyl group
Organic nitrogen compound
Amine
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Primary alcohol
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic 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	0.51	ChemAxon
pKa (Strongest Acidic)	4.48	ChemAxon
pKa (Strongest Basic)	-0.61	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	217.24 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	166.33 m³·mol⁻¹	ChemAxon
Polarizability	68.71 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

162816144

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3,11,15-trihydroxy-10,12,14-trimethyl-17-oxo-17-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}phenyl)heptadeca-4,6,8-trienoic acid (NP0245172)

MOL for NP0245172 (3,11,15-trihydroxy-10,12,14-trimethyl-17-oxo-17-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}phenyl)heptadeca-4,6,8-trienoic acid)

3D MOL for NP0245172 (3,11,15-trihydroxy-10,12,14-trimethyl-17-oxo-17-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}phenyl)heptadeca-4,6,8-trienoic acid)

3D SDF for NP0245172 (3,11,15-trihydroxy-10,12,14-trimethyl-17-oxo-17-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}phenyl)heptadeca-4,6,8-trienoic acid)

3D-SDF for NP0245172 (3,11,15-trihydroxy-10,12,14-trimethyl-17-oxo-17-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}phenyl)heptadeca-4,6,8-trienoic acid)

PDB for NP0245172 (3,11,15-trihydroxy-10,12,14-trimethyl-17-oxo-17-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}phenyl)heptadeca-4,6,8-trienoic acid)

3D PDB for NP0245172 (3,11,15-trihydroxy-10,12,14-trimethyl-17-oxo-17-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}phenyl)heptadeca-4,6,8-trienoic acid)

SMILES for NP0245172 (3,11,15-trihydroxy-10,12,14-trimethyl-17-oxo-17-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}phenyl)heptadeca-4,6,8-trienoic acid)

INCHI for NP0245172 (3,11,15-trihydroxy-10,12,14-trimethyl-17-oxo-17-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}phenyl)heptadeca-4,6,8-trienoic acid)

Structure for NP0245172 (3,11,15-trihydroxy-10,12,14-trimethyl-17-oxo-17-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}phenyl)heptadeca-4,6,8-trienoic acid)

3D Structure for NP0245172 (3,11,15-trihydroxy-10,12,14-trimethyl-17-oxo-17-(4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino}phenyl)heptadeca-4,6,8-trienoic acid)