NP-MRD: Showing NP-Card for methyl 4,10-diethyl-3-hydroxy-6-methyl-8-oxotetradeca-6,11-dienoate (NP0268982)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2022-09-08 14:16:41 UTC

Updated at

2022-09-08 14:16:42 UTC

NP-MRD ID

NP0268982

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 4,10-diethyl-3-hydroxy-6-methyl-8-oxotetradeca-6,11-dienoate

Description

Methyl 4,10-diethyl-3-hydroxy-6-methyl-8-oxotetradeca-6,11-dienoate belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. methyl 4,10-diethyl-3-hydroxy-6-methyl-8-oxotetradeca-6,11-dienoate is found in Plakortis simplex. It was first documented in 2007 (PMID: 17300152). Based on a literature review a significant number of articles have been published on methyl 4,10-diethyl-3-hydroxy-6-methyl-8-oxotetradeca-6,11-dienoate (PMID: 36104165) (PMID: 22578256) (PMID: 18707112) (PMID: 18624449).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 58 57  0  0  0  0  0  0  0  0999 V2000
    5.7888    1.3543   -3.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3965    1.7808   -1.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6208    0.6941   -0.8106 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9188    0.0038   -0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4957   -0.0155    0.3146 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9252   -1.4283    0.0618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7049   -2.3630    0.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6164    0.9350   -0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1591    0.8570    0.0339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3532    1.1827   -0.8523 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7974    0.4357    1.3428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4019    0.3018    1.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4944   -0.1756    3.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6409    0.5767    1.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5347   -0.6570    1.0360 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8201   -1.7615    0.3073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7167   -2.9748    0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8496   -0.3281    0.4053 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6587   -1.4467    0.3115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7658    0.3477   -0.9232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1853    0.5898   -1.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7230   -0.0011   -2.3294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9035    1.5093   -0.6434 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2312    1.8770   -0.8941 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4042    2.0907   -3.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3971    0.4186   -3.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8697    1.1346   -3.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4005    2.1873   -1.7930 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1052    2.6514   -1.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7507    0.4134   -0.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5360   -0.7775    0.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4294    0.1695    1.4232 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8610   -1.4398    0.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0939   -1.6760   -1.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0555   -3.2439    1.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8024   -1.8531    1.9590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6937   -2.6400    0.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9041    1.9783   -0.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6709    0.8320   -1.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6333    0.1763    2.0745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4368    0.2014    3.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3264    0.2904    3.8626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3928   -1.2595    3.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4734    0.9061    0.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1894    1.4092    1.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7208   -1.0005    2.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9228   -2.0251    0.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5109   -1.4212   -0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3395   -3.0951    1.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0770   -3.9159    0.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2598   -3.0189   -0.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4390    0.3899    1.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5276   -1.1711   -0.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2970    1.3490   -0.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3391   -0.3321   -1.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6348    1.3748   -1.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8704    1.5274   -0.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3539    2.9791   -0.9848 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  2  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  0
  2 29  1  0
  3 30  1  0
  4 31  1  0
  5 32  1  1
  6 33  1  0
  6 34  1  0
  7 35  1  0
  7 36  1  0
  7 37  1  0
  8 38  1  0
  8 39  1  0
 11 40  1  0
 13 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  1
 16 47  1  0
 16 48  1  0
 17 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  1
 19 53  1  0
 20 54  1  0
 20 55  1  0
 24 56  1  0
 24 57  1  0
 24 58  1  0
M  END


  Mrv1652309082216162D          

 24 23  0  0  0  0            999 V2000
   -3.2408    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2408    3.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8118    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5263    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829    0.6039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3316    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0461    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   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
    1.7605    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    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
  4  5  1  0  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  2  0  0  0  0
 11  9  1  4  0  0  0
 11 12  2  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
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  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
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0268982

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H34O4/c1-6-9-10-16(7-2)13-18(21)12-15(4)11-17(8-3)19(22)14-20(23)24-5/h9-10,12,16-17,19,22H,6-8,11,13-14H2,1-5H3

> <INCHI_KEY>
XTEWMCMHZLQNIR-UHFFFAOYSA-N

> <FORMULA>
C20H34O4

> <MOLECULAR_WEIGHT>
338.488

> <EXACT_MASS>
338.245709575

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
38.96089639637704

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 4,10-diethyl-3-hydroxy-6-methyl-8-oxotetradeca-6,11-dienoate

> <JCHEM_LOGP>
4.523703068666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.67501359280677

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9409490545063175

> <JCHEM_POLAR_SURFACE_AREA>
63.599999999999994

> <JCHEM_REFRACTIVITY>
99.52169999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl 4,10-diethyl-3-hydroxy-6-methyl-8-oxotetradeca-6,11-dienoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 08-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-SEP-22         0                                  
HETATM    1  C   UNK     0      -6.049   7.287   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.049   5.747   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.716   4.977   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.716   3.437   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.382   2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.382   1.127   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.716   0.357   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.048   3.437   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.715   2.667   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.715   1.127   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.619   3.437   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.953   2.667   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.953   1.127   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.620   1.127   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.286   0.357   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.954   3.437   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.954   4.977   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.287   2.667   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.621   3.437   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       8.621   4.977   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       9.955   2.667   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      11.288   3.437   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                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   46    0
END

View in JSmol

Synonyms

Value	Source
Methyl 4,10-diethyl-3-hydroxy-6-methyl-8-oxotetradeca-6,11-dienoic acid	Generator

Chemical Formula

C₂₀H₃₄O₄

Average Mass

338.4880 Da

Monoisotopic Mass

338.24571 Da

IUPAC Name

methyl 4,10-diethyl-3-hydroxy-6-methyl-8-oxotetradeca-6,11-dienoate

Traditional Name

methyl 4,10-diethyl-3-hydroxy-6-methyl-8-oxotetradeca-6,11-dienoate

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C20H34O4/c1-6-9-10-16(7-2)13-18(21)12-15(4)11-17(8-3)19(22)14-20(23)24-5/h9-10,12,16-17,19,22H,6-8,11,13-14H2,1-5H3

InChI Key

XTEWMCMHZLQNIR-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
Plakortis simplex	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Monoterpenoids

Direct Parent

Acyclic monoterpenoids

Alternative Parents

Substituents

Acyclic monoterpenoid
Fatty alcohol
Beta-hydroxy acid
Fatty acid ester
Fatty acid methyl ester
Fatty acyl
Hydroxy acid
Acryloyl-group
Enone
Alpha,beta-unsaturated ketone
Methyl ester
Carboxylic acid ester
Ketone
Secondary alcohol
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Hydrocarbon derivative
Organic oxygen compound
Carbonyl group
Organic oxide
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	4.52	ChemAxon
pKa (Strongest Acidic)	14.68	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	99.52 m³·mol⁻¹	ChemAxon
Polarizability	38.96 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

73018672

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Bamat NA, Orians CM, Abbasi S, Morley CJ, Ross Russell R, Panitch HB, Handley SC, Foglia EE, Posencheg MA, Kirpalani H: Use of ventilation/perfusion mismatch to guide individualised CPAP level selection in preterm infants: a feasibility trial. Arch Dis Child Fetal Neonatal Ed. 2022 Sep 14. pii: archdischild-2022-324474. doi: 10.1136/archdischild-2022-324474. [PubMed:36104165 ]
Zamora R, Delgado RM, Hidalgo FJ: Chemical conversion of phenylethylamine into phenylacetaldehyde by carbonyl-amine reactions in model systems. J Agric Food Chem. 2012 May 30;60(21):5491-6. doi: 10.1021/jf301258s. Epub 2012 May 18. [PubMed:22578256 ]
Zamora R, Gallardo E, Hidalgo FJ: Model studies on the degradation of phenylalanine initiated by lipid hydroperoxides and their secondary and tertiary oxidation products. J Agric Food Chem. 2008 Sep 10;56(17):7970-5. doi: 10.1021/jf801409w. Epub 2008 Aug 16. [PubMed:18707112 ]
Zamora R, Hidalgo FJ: Contribution of lipid oxidation products to acrylamide formation in model systems. J Agric Food Chem. 2008 Aug 13;56(15):6075-80. doi: 10.1021/jf073047d. Epub 2008 Jul 15. [PubMed:18624449 ]
Zamora R, Gallardo E, Hidalgo FJ: Strecker degradation of phenylalanine initiated by 2,4-decadienal or methyl 13-oxooctadeca-9,11-dienoate in model systems. J Agric Food Chem. 2007 Feb 21;55(4):1308-14. doi: 10.1021/jf062838x. [PubMed:17300152 ]
LOTUS database [Link]

Showing NP-Card for methyl 4,10-diethyl-3-hydroxy-6-methyl-8-oxotetradeca-6,11-dienoate (NP0268982)

MOL for NP0268982 (methyl 4,10-diethyl-3-hydroxy-6-methyl-8-oxotetradeca-6,11-dienoate)

3D MOL for NP0268982 (methyl 4,10-diethyl-3-hydroxy-6-methyl-8-oxotetradeca-6,11-dienoate)

3D SDF for NP0268982 (methyl 4,10-diethyl-3-hydroxy-6-methyl-8-oxotetradeca-6,11-dienoate)

3D-SDF for NP0268982 (methyl 4,10-diethyl-3-hydroxy-6-methyl-8-oxotetradeca-6,11-dienoate)

PDB for NP0268982 (methyl 4,10-diethyl-3-hydroxy-6-methyl-8-oxotetradeca-6,11-dienoate)

3D PDB for NP0268982 (methyl 4,10-diethyl-3-hydroxy-6-methyl-8-oxotetradeca-6,11-dienoate)

SMILES for NP0268982 (methyl 4,10-diethyl-3-hydroxy-6-methyl-8-oxotetradeca-6,11-dienoate)

INCHI for NP0268982 (methyl 4,10-diethyl-3-hydroxy-6-methyl-8-oxotetradeca-6,11-dienoate)

Structure for NP0268982 (methyl 4,10-diethyl-3-hydroxy-6-methyl-8-oxotetradeca-6,11-dienoate)

3D Structure for NP0268982 (methyl 4,10-diethyl-3-hydroxy-6-methyl-8-oxotetradeca-6,11-dienoate)