NP-MRD: Showing NP-Card for (2e,4s,6r,7e,10r,11e)-4,6,10-triethyl-4,6-dihydroxy-8-methyltetradeca-2,7,11-trienoic acid (NP0296932)

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Record Information

Version

2.0

Created at

2022-09-10 06:49:57 UTC

Updated at

2022-09-10 06:49:57 UTC

NP-MRD ID

NP0296932

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2e,4s,6r,7e,10r,11e)-4,6,10-triethyl-4,6-dihydroxy-8-methyltetradeca-2,7,11-trienoic acid

Description

(2E,4S,6R,7E,10R,11E)-4,6,10-triethyl-4,6-dihydroxy-8-methyltetradeca-2,7,11-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. (2e,4s,6r,7e,10r,11e)-4,6,10-triethyl-4,6-dihydroxy-8-methyltetradeca-2,7,11-trienoic acid is found in Plakinastrella onkodes. Based on a literature review very few articles have been published on (2E,4S,6R,7E,10R,11E)-4,6,10-triethyl-4,6-dihydroxy-8-methyltetradeca-2,7,11-trienoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 61 60  0  0  0  0  0  0  0  0999 V2000
    7.1569   -0.4386   -1.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0812   -0.0534    0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6678    0.0352    0.6925 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6480   -0.2023   -0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2706   -0.0923    0.4140 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5212   -1.4245    0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4467   -1.8237   -1.1581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4916    0.9628   -0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1076    1.0031    0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9752    1.3321    1.6741 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0722    0.7404   -0.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3688    0.7600    0.0527 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2495    0.4566    1.3859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8356    2.1262   -0.2616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1817    2.5540    0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9560   -0.3869   -0.6498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3248   -0.8532   -0.5071 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3680   -2.0032   -1.3887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4039   -0.0352   -1.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5162    0.1724   -0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5853    0.9962   -0.9803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4758    1.5260   -2.1129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7471    1.2072   -0.2802 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6498   -1.4906    0.8300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7303   -2.6992    1.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6754   -1.4197   -1.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6239    0.3472   -1.8431 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1985   -0.5122   -1.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5786    0.9255    0.3901 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6266   -0.8185    0.8207 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5172    0.3091    1.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8905   -0.4656   -1.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3079    0.2193    1.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4940   -1.2666    0.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0420   -2.2057    0.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857   -1.7781   -1.5288 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8076   -2.8809   -1.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0770   -1.1462   -1.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4618    0.7647   -1.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9690    1.9341   -0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8725    0.4172    2.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9595    1.7654    2.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2566    2.1193    1.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2634    0.5076   -1.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9534    0.8332    1.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6597    2.2633   -1.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1035    2.8934    0.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1208    3.5855    0.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6908    1.9522    0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8057    2.7338   -0.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7703   -0.2185   -1.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2810   -1.2728   -0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1456   -1.5811   -2.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2781    0.4076   -2.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6581   -0.2508    0.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7334    1.2520    0.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6656   -0.8253    1.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6753   -1.9587    0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9317   -2.4210    1.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2690   -3.5512    1.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3117   -3.0267    0.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  1  1
 12 14  1  0
 14 15  1  0
 12 16  1  0
 16 17  1  0
 17 18  1  6
 17 24  1  0
 24 25  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 23  1  0
 21 22  2  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  1
  6 34  1  0
  6 35  1  0
  7 36  1  0
  7 37  1  0
  7 38  1  0
  8 39  1  0
  8 40  1  0
 10 41  1  0
 10 42  1  0
 10 43  1  0
 11 44  1  0
 13 45  1  0
 14 46  1  0
 14 47  1  0
 15 48  1  0
 15 49  1  0
 15 50  1  0
 16 51  1  0
 16 52  1  0
 18 53  1  0
 24 57  1  0
 24 58  1  0
 25 59  1  0
 25 60  1  0
 25 61  1  0
 19 54  1  0
 20 55  1  0
 23 56  1  0
M  END


  Mrv1652309102208492D          

 25 24  0  0  1  0            999 V2000
    7.4250   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1875    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500    1.4289    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5375    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4750    2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.5230    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  2  0  0  0  0
  5  4  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 11  1  1  0  0  0
 12 13  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 12 16  1  0  0  0  0
 17 16  1  1  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 17 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0296932

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC\C=C\[C@H](CC)C\C(C)=C\[C@@](O)(CC)C[C@@](O)(CC)\C=C\C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H36O4/c1-6-10-11-18(7-2)14-17(5)15-21(25,9-4)16-20(24,8-3)13-12-19(22)23/h10-13,15,18,24-25H,6-9,14,16H2,1-5H3,(H,22,23)/b11-10+,13-12+,17-15+/t18-,20+,21-/m0/s1

> <INCHI_KEY>
AVSPCYKDNIUSRR-XJFPLECQSA-N

> <FORMULA>
C21H36O4

> <MOLECULAR_WEIGHT>
352.515

> <EXACT_MASS>
352.261359639

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
40.60522435710477

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4S,6R,7E,10R,11E)-4,6,10-triethyl-4,6-dihydroxy-8-methyltetradeca-2,7,11-trienoic acid

> <JCHEM_LOGP>
4.688156643666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.01005699642474

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.836399600913917

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1023043321378543

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
105.95149999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2E,4S,6R,7E,10R,11E)-4,6,10-triethyl-4,6-dihydroxy-8-methyltetradeca-2,7,11-trienoic 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      13.860  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.090   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.550   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.780   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.240   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.470   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.930   1.334   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.470   4.001   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.160   5.335   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       4.620   4.207   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       4.620   1.127   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.954   0.357   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.080   2.667   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       0.976   2.104   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -2.310  -1.334   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.000  -2.667   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.644   0.564   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.644  -0.976   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6                                                            
CONECT    8    5    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14   16                                             
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14                                                            
CONECT   16   12   17                                                       
CONECT   17   16   18   19   24                                             
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   17   25                                                       
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   48    0
END

View in JSmol

Synonyms

Value	Source
(2E,4S,6R,7E,10R,11E)-4,6,10-Triethyl-4,6-dihydroxy-8-methyltetradeca-2,7,11-trienoate	Generator

Chemical Formula

C₂₁H₃₆O₄

Average Mass

352.5150 Da

Monoisotopic Mass

352.26136 Da

IUPAC Name

(2E,4S,6R,7E,10R,11E)-4,6,10-triethyl-4,6-dihydroxy-8-methyltetradeca-2,7,11-trienoic acid

Traditional Name

(2E,4S,6R,7E,10R,11E)-4,6,10-triethyl-4,6-dihydroxy-8-methyltetradeca-2,7,11-trienoic acid

CAS Registry Number

Not Available

SMILES

CC\C=C\[C@H](CC)C\C(C)=C\[C@@](O)(CC)C[C@@](O)(CC)\C=C\C(O)=O

InChI Identifier

InChI=1S/C21H36O4/c1-6-10-11-18(7-2)14-17(5)15-21(25,9-4)16-20(24,8-3)13-12-19(22)23/h10-13,15,18,24-25H,6-9,14,16H2,1-5H3,(H,22,23)/b11-10+,13-12+,17-15+/t18-,20+,21-/m0/s1

InChI Key

AVSPCYKDNIUSRR-XJFPLECQSA-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
Plakinastrella onkodes	LOTUS Database	35616633

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
Acyclic monoterpenoid
Monoterpenoid
Branched fatty acid
Hydroxy fatty acid
Methyl-branched fatty acid
Unsaturated fatty acid
Tertiary alcohol
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Alcohol
Organic oxygen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organooxygen compound
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	4.69	ChemAxon
pKa (Strongest Acidic)	4.84	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.76 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	105.95 m³·mol⁻¹	ChemAxon
Polarizability	40.61 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

162920262

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2e,4s,6r,7e,10r,11e)-4,6,10-triethyl-4,6-dihydroxy-8-methyltetradeca-2,7,11-trienoic acid (NP0296932)

MOL for NP0296932 ((2e,4s,6r,7e,10r,11e)-4,6,10-triethyl-4,6-dihydroxy-8-methyltetradeca-2,7,11-trienoic acid)

3D MOL for NP0296932 ((2e,4s,6r,7e,10r,11e)-4,6,10-triethyl-4,6-dihydroxy-8-methyltetradeca-2,7,11-trienoic acid)

3D SDF for NP0296932 ((2e,4s,6r,7e,10r,11e)-4,6,10-triethyl-4,6-dihydroxy-8-methyltetradeca-2,7,11-trienoic acid)

3D-SDF for NP0296932 ((2e,4s,6r,7e,10r,11e)-4,6,10-triethyl-4,6-dihydroxy-8-methyltetradeca-2,7,11-trienoic acid)

PDB for NP0296932 ((2e,4s,6r,7e,10r,11e)-4,6,10-triethyl-4,6-dihydroxy-8-methyltetradeca-2,7,11-trienoic acid)

3D PDB for NP0296932 ((2e,4s,6r,7e,10r,11e)-4,6,10-triethyl-4,6-dihydroxy-8-methyltetradeca-2,7,11-trienoic acid)

SMILES for NP0296932 ((2e,4s,6r,7e,10r,11e)-4,6,10-triethyl-4,6-dihydroxy-8-methyltetradeca-2,7,11-trienoic acid)

INCHI for NP0296932 ((2e,4s,6r,7e,10r,11e)-4,6,10-triethyl-4,6-dihydroxy-8-methyltetradeca-2,7,11-trienoic acid)

Structure for NP0296932 ((2e,4s,6r,7e,10r,11e)-4,6,10-triethyl-4,6-dihydroxy-8-methyltetradeca-2,7,11-trienoic acid)

3D Structure for NP0296932 ((2e,4s,6r,7e,10r,11e)-4,6,10-triethyl-4,6-dihydroxy-8-methyltetradeca-2,7,11-trienoic acid)