NP-MRD: Showing NP-Card for 4-[(12,13-dihydroxy-2,4,6,8-tetramethyl-3-oxotetracos-4-enoyl)oxy]-2,3,5-trihydroxypentanoic acid (NP0305693)

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Record Information

Version

2.0

Created at

2022-09-10 21:43:43 UTC

Updated at

2022-09-10 21:43:43 UTC

NP-MRD ID

NP0305693

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-[(12,13-dihydroxy-2,4,6,8-tetramethyl-3-oxotetracos-4-enoyl)oxy]-2,3,5-trihydroxypentanoic acid

Description

4-[(12,13-Dihydroxy-2,4,6,8-tetramethyl-3-oxotetracos-4-enoyl)oxy]-2,3,5-trihydroxypentanoic acid belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms. 4-[(12,13-dihydroxy-2,4,6,8-tetramethyl-3-oxotetracos-4-enoyl)oxy]-2,3,5-trihydroxypentanoic acid is found in Lauriomyces bellulus. Based on a literature review very few articles have been published on 4-[(12,13-dihydroxy-2,4,6,8-tetramethyl-3-oxotetracos-4-enoyl)oxy]-2,3,5-trihydroxypentanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102223432D          

 43 42  0  0  0  0            999 V2000
    8.4711    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.1907    6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.4762    4.8908    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
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 39 40  1  0  0  0  0
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 41 43  1  0  0  0  0
M  END

     RDKit          3D

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 38100  1  0
 39101  1  1
 40102  1  0
 43103  1  0
M  END


  Mrv1652309102223432D          

 43 42  0  0  0  0            999 V2000
    8.4711    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1855    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9000    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6145    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3289    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0434    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7579    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4724    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1868    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9013    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3302    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0447    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7592    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4737    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1881    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9026    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.6171    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3315    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0460    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7605    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7605    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4749    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4749    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1894    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1894    4.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9039    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9039    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.6184    5.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.3328    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3328    6.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0473    7.3658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.0473    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0473    4.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.7618    6.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7618    6.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.4762    5.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1907    6.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.4762    4.8908    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
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 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
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 22  1  4  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 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
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0305693

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCC(O)C(O)CCCC(C)CC(C)C=C(C)C(=O)C(C)C(=O)OC(CO)C(O)C(O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H60O10/c1-6-7-8-9-10-11-12-13-14-17-26(35)27(36)18-15-16-22(2)19-23(3)20-24(4)29(37)25(5)33(42)43-28(21-34)30(38)31(39)32(40)41/h20,22-23,25-28,30-31,34-36,38-39H,6-19,21H2,1-5H3,(H,40,41)

> <INCHI_KEY>
YOLXESBEJUJVER-UHFFFAOYSA-N

> <FORMULA>
C33H60O10

> <MOLECULAR_WEIGHT>
616.833

> <EXACT_MASS>
616.418648132

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
71.17043656983913

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(12,13-dihydroxy-2,4,6,8-tetramethyl-3-oxotetracos-4-enoyl)oxy]-2,3,5-trihydroxypentanoic acid

> <JCHEM_LOGP>
6.079686808333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.974284113261273

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2831340531435322

> <JCHEM_PKA_STRONGEST_BASIC>
-2.989379633353404

> <JCHEM_POLAR_SURFACE_AREA>
181.82

> <JCHEM_REFRACTIVITY>
165.55420000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-[(12,13-dihydroxy-2,4,6,8-tetramethyl-3-oxotetracos-4-enoyl)oxy]-2,3,5-trihydroxypentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      15.813  10.669   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      17.146  11.439   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      18.480  10.669   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.814  11.439   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      21.147  10.669   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.481  11.439   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      23.815  10.669   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      25.148  11.439   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      26.482  10.669   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      27.816  11.439   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      29.149  10.669   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      30.483  11.439   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      30.483  12.979   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      31.817  10.669   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      31.817   9.129   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      33.150  11.439   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      34.484  10.669   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      35.818  11.439   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      37.152  10.669   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      37.152   9.129   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      38.485  11.439   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      39.819  10.669   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      39.819   9.129   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      41.153  11.439   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      42.486  10.669   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      42.486   9.129   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      43.820  11.439   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      43.820  12.979   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      45.154  10.669   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      45.154   9.129   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      46.487  11.439   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      46.487  12.979   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      47.821  10.669   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      49.155  11.439   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      49.155  12.979   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      50.488  13.749   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      50.488  10.669   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      50.488   9.129   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      51.822  11.439   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      51.822  12.979   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      53.156  10.669   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      54.489  11.439   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      53.156   9.129   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   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
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   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   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   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   84    0
END

View in JSmol

Synonyms

Value	Source
4-[(12,13-Dihydroxy-2,4,6,8-tetramethyl-3-oxotetracos-4-enoyl)oxy]-2,3,5-trihydroxypentanoate	Generator

Chemical Formula

C₃₃H₆₀O₁₀

Average Mass

616.8330 Da

Monoisotopic Mass

616.41865 Da

IUPAC Name

4-[(12,13-dihydroxy-2,4,6,8-tetramethyl-3-oxotetracos-4-enoyl)oxy]-2,3,5-trihydroxypentanoic acid

Traditional Name

4-[(12,13-dihydroxy-2,4,6,8-tetramethyl-3-oxotetracos-4-enoyl)oxy]-2,3,5-trihydroxypentanoic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCC(O)C(O)CCCC(C)CC(C)C=C(C)C(=O)C(C)C(=O)OC(CO)C(O)C(O)C(O)=O

InChI Identifier

InChI=1S/C33H60O10/c1-6-7-8-9-10-11-12-13-14-17-26(35)27(36)18-15-16-22(2)19-23(3)20-24(4)29(37)25(5)33(42)43-28(21-34)30(38)31(39)32(40)41/h20,22-23,25-28,30-31,34-36,38-39H,6-19,21H2,1-5H3,(H,40,41)

InChI Key

YOLXESBEJUJVER-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
Lauriomyces bellulus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as long-chain fatty alcohols. These are fatty alcohols that have an aliphatic tail of 13 to 21 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Long-chain fatty alcohols

Alternative Parents

Substituents

Long chain fatty alcohol
Acyclic monoterpenoid
Monoterpenoid
Branched fatty acid
Fatty acid ester
Hydroxy fatty acid
Beta-keto acid
Beta-hydroxy acid
Short-chain keto acid
Alpha-hydroxy acid
Monosaccharide
Keto acid
Hydroxy acid
Dicarboxylic acid or derivatives
1,3-dicarbonyl compound
Alpha-branched alpha,beta-unsaturated-ketone
Acryloyl-group
Enone
Alpha,beta-unsaturated ketone
Ketone
Carboxylic acid ester
Secondary alcohol
Polyol
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Carbonyl group
Organooxygen compound
Primary alcohol
Hydrocarbon derivative
Alcohol
Organic oxide
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	6.08	ChemAxon
pKa (Strongest Acidic)	3.28	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	181.82 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	165.55 m³·mol⁻¹	ChemAxon
Polarizability	71.17 Å³	ChemAxon
Number of Rings	0	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

75046277

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-[(12,13-dihydroxy-2,4,6,8-tetramethyl-3-oxotetracos-4-enoyl)oxy]-2,3,5-trihydroxypentanoic acid (NP0305693)

MOL for NP0305693 (4-[(12,13-dihydroxy-2,4,6,8-tetramethyl-3-oxotetracos-4-enoyl)oxy]-2,3,5-trihydroxypentanoic acid)

3D MOL for NP0305693 (4-[(12,13-dihydroxy-2,4,6,8-tetramethyl-3-oxotetracos-4-enoyl)oxy]-2,3,5-trihydroxypentanoic acid)

3D SDF for NP0305693 (4-[(12,13-dihydroxy-2,4,6,8-tetramethyl-3-oxotetracos-4-enoyl)oxy]-2,3,5-trihydroxypentanoic acid)

3D-SDF for NP0305693 (4-[(12,13-dihydroxy-2,4,6,8-tetramethyl-3-oxotetracos-4-enoyl)oxy]-2,3,5-trihydroxypentanoic acid)

PDB for NP0305693 (4-[(12,13-dihydroxy-2,4,6,8-tetramethyl-3-oxotetracos-4-enoyl)oxy]-2,3,5-trihydroxypentanoic acid)

3D PDB for NP0305693 (4-[(12,13-dihydroxy-2,4,6,8-tetramethyl-3-oxotetracos-4-enoyl)oxy]-2,3,5-trihydroxypentanoic acid)

SMILES for NP0305693 (4-[(12,13-dihydroxy-2,4,6,8-tetramethyl-3-oxotetracos-4-enoyl)oxy]-2,3,5-trihydroxypentanoic acid)

INCHI for NP0305693 (4-[(12,13-dihydroxy-2,4,6,8-tetramethyl-3-oxotetracos-4-enoyl)oxy]-2,3,5-trihydroxypentanoic acid)

Structure for NP0305693 (4-[(12,13-dihydroxy-2,4,6,8-tetramethyl-3-oxotetracos-4-enoyl)oxy]-2,3,5-trihydroxypentanoic acid)

3D Structure for NP0305693 (4-[(12,13-dihydroxy-2,4,6,8-tetramethyl-3-oxotetracos-4-enoyl)oxy]-2,3,5-trihydroxypentanoic acid)