NP-MRD: Showing NP-Card for {6-methoxy-4-methyl-6-[(4e,6e)-6-methylnona-4,6-dien-1-yl]-1,2-dioxan-3-yl}acetic acid (NP0142568)

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Record Information

Version

1.0

Created at

2022-09-01 21:08:38 UTC

Updated at

2022-09-01 21:08:38 UTC

NP-MRD ID

NP0142568

Secondary Accession Numbers

None

Natural Product Identification

Common Name

{6-methoxy-4-methyl-6-[(4e,6e)-6-methylnona-4,6-dien-1-yl]-1,2-dioxan-3-yl}acetic acid

Description

2-{6-Methoxy-4-methyl-6-[(4E,6E)-6-methylnona-4,6-dien-1-yl]-1,2-dioxan-3-yl}acetic acid belongs to the class of organic compounds known as 1,2-dioxanes. These are organic compounds containing 1,2-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 2. It was first documented in 1994 (PMID: 36044657). Based on a literature review a significant number of articles have been published on 2-{6-methoxy-4-methyl-6-[(4E,6E)-6-methylnona-4,6-dien-1-yl]-1,2-dioxan-3-yl}acetic acid (PMID: 36045005) (PMID: 36045004) (PMID: 36045003) (PMID: 36045002).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 53 53  0  0  0  0  0  0  0  0999 V2000
    7.9660   -0.9545    0.9918 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0443    0.1199    0.4541 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6700   -0.0130    0.9439 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6680   -0.2194    0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9360   -0.3159   -1.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3413   -0.3358    0.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2591   -0.5355   -0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9322   -0.6435    0.6032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0178    0.4556    0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    0.2475    0.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3538    1.2463    0.4801 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9710    2.5532    0.7326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7155    2.7479    2.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6732    1.1454   -1.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6267    0.0044   -1.2734 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1134    0.1465   -2.7099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8160    0.1875   -0.3415 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1132   -1.0790    0.4346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4312   -2.2111   -0.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5524   -2.8522   -1.0906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7572   -2.5905   -0.6148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6061    1.2390    0.5374 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5136    0.9831    1.2173 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1760   -1.6690    0.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9724   -0.5364    1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5575   -1.4307    1.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1388    0.2960   -0.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4388    1.0783    0.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4756    0.0599    2.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8695   -0.9186   -1.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0047    0.6677   -1.8738 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1432   -0.8906   -1.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1944   -0.2585    1.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3468   -0.6151   -1.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4609   -1.6019    0.2762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0780   -0.5745    1.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3679    1.4544    0.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0877    0.2738   -0.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1339    0.2267    1.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6968   -0.7730    0.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4283    3.8206    2.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6245    2.4754    2.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8741    2.1175    2.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7926    1.1068   -1.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2263    2.0871   -1.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1636   -0.9751   -1.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2182    0.0962   -2.7392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6337   -0.6358   -3.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8150    1.1224   -3.1481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7255    0.4512   -0.9330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1868   -1.3159    1.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8992   -0.8812    1.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9639   -3.5836   -0.7035 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
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 14  1  0
 14 15  1  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 21  1  0
 19 20  2  0
 17 22  1  0
 22 23  1  0
 11 12  1  6
 12 13  1  0
 23 11  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  2 28  1  0
  3 29  1  0
  5 30  1  0
  5 31  1  0
  5 32  1  0
  6 33  1  0
  7 34  1  0
  8 35  1  0
  8 36  1  0
  9 37  1  0
  9 38  1  0
 10 39  1  0
 10 40  1  0
 14 44  1  0
 14 45  1  0
 15 46  1  6
 16 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  6
 18 51  1  0
 18 52  1  0
 21 53  1  0
 13 41  1  0
 13 42  1  0
 13 43  1  0
M  END


  Mrv1652309012223082D          

 23 23  0  0  0  0            999 V2000
    0.8945    7.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3642    6.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6464    5.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1161    4.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6964    5.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3983    4.1952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1320    3.5632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1501    2.7880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626    2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283    1.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  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
 11 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
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0142568

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC\C=C(/C)\C=C\CCCC1(CC(C)C(CC(O)=O)OO1)OC

> <INCHI_IDENTIFIER>
InChI=1S/C18H30O5/c1-5-9-14(2)10-7-6-8-11-18(21-4)13-15(3)16(22-23-18)12-17(19)20/h7,9-10,15-16H,5-6,8,11-13H2,1-4H3,(H,19,20)/b10-7+,14-9+

> <INCHI_KEY>
QNOFULCIJFKVRY-PEIKURIOSA-N

> <FORMULA>
C18H30O5

> <MOLECULAR_WEIGHT>
326.433

> <EXACT_MASS>
326.209324066

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
37.30593324586379

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{6-methoxy-4-methyl-6-[(4E,6E)-6-methylnona-4,6-dien-1-yl]-1,2-dioxan-3-yl}acetic acid

> <ALOGPS_LOGP>
3.94

> <JCHEM_LOGP>
4.420888002

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.353993177936854

> <JCHEM_PKA_STRONGEST_BASIC>
-4.235820788371181

> <JCHEM_POLAR_SURFACE_AREA>
64.99000000000001

> <JCHEM_REFRACTIVITY>
90.66490000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{6-methoxy-4-methyl-6-[(4E,6E)-6-methylnona-4,6-dien-1-yl]-1,2-dioxan-3-yl}acetic 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       1.670  13.085   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.680  11.905   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.207  10.458   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.217   9.278   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.300   9.546   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.743   7.831   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.246   6.651   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.280   5.204   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.797   4.937   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.324   3.490   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.344   3.490   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.173   3.222   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   14   23                                             
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   17   23                                                       
CONECT   23   22   11                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   46    0
END

View in JSmol

Synonyms

Value	Source
2-{6-methoxy-4-methyl-6-[(4E,6E)-6-methylnona-4,6-dien-1-yl]-1,2-dioxan-3-yl}acetate	Generator

Chemical Formula

C₁₈H₃₀O₅

Average Mass

326.4330 Da

Monoisotopic Mass

326.20932 Da

IUPAC Name

2-{6-methoxy-4-methyl-6-[(4E,6E)-6-methylnona-4,6-dien-1-yl]-1,2-dioxan-3-yl}acetic acid

Traditional Name

{6-methoxy-4-methyl-6-[(4E,6E)-6-methylnona-4,6-dien-1-yl]-1,2-dioxan-3-yl}acetic acid

CAS Registry Number

Not Available

SMILES

CC\C=C(/C)\C=C\CCCC1(CC(C)C(CC(O)=O)OO1)OC

InChI Identifier

InChI=1S/C18H30O5/c1-5-9-14(2)10-7-6-8-11-18(21-4)13-15(3)16(22-23-18)12-17(19)20/h7,9-10,15-16H,5-6,8,11-13H2,1-4H3,(H,19,20)/b10-7+,14-9+

InChI Key

QNOFULCIJFKVRY-PEIKURIOSA-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 1,2-dioxanes. These are organic compounds containing 1,2-dioxane, an aliphatic six-member ring with two oxygen atoms in ring positions 1 and 2.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Dioxanes

Sub Class

1,2-dioxanes

Direct Parent

1,2-dioxanes

Alternative Parents

Substituents

Ortho-dioxane
Dialkyl peroxide
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	3.94	ALOGPS
logP	4.42	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	4.35	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	64.99 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	90.66 m³·mol⁻¹	ChemAxon
Polarizability	37.31 Å³	ChemAxon
Number of Rings	1	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

10476331

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

21774317

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Authors unspecified: Levonorgestrel (Plan B One-Step(R)). 1994. [PubMed:36044657 ]
Keenan RA, Rogers RN, Winn CB: Carbon Dioxide, Oxygen, and Ammonia Levels in Mouse and Rat Disposable IVC Removed from Mechanical Ventilation. J Am Assoc Lab Anim Sci. 2022 Sep 1;61(5):432-440. doi: 10.30802/AALAS-JAALAS-22-000028. Epub 2022 Aug 31. [PubMed:36045005 ]
Bailey KT, Jantre SR, Lawrence FR, Hankenson FC, Del Valle JM: Evaluation of Active Warming and Surgical Draping for Perioperative Thermal Support in Laboratory Mice. J Am Assoc Lab Anim Sci. 2022 Sep 1;61(5):482-494. doi: 10.30802/AALAS-JAALAS-21-000036. Epub 2022 Aug 31. [PubMed:36045004 ]
McGugin RW, Sunday MA, Gauthier I: The neural correlates of domain-general visual ability. Cereb Cortex. 2022 Aug 31. pii: 6679448. doi: 10.1093/cercor/bhac342. [PubMed:36045003 ]
Bailey KM, Giordano BL, Kaas AL, Smith FW: Decoding sounds depicting hand-object interactions in primary somatosensory cortex. Cereb Cortex. 2022 Aug 31. pii: 6679450. doi: 10.1093/cercor/bhac296. [PubMed:36045002 ]
LOTUS database [Link]

Showing NP-Card for {6-methoxy-4-methyl-6-[(4e,6e)-6-methylnona-4,6-dien-1-yl]-1,2-dioxan-3-yl}acetic acid (NP0142568)

MOL for NP0142568 ({6-methoxy-4-methyl-6-[(4e,6e)-6-methylnona-4,6-dien-1-yl]-1,2-dioxan-3-yl}acetic acid)

3D MOL for NP0142568 ({6-methoxy-4-methyl-6-[(4e,6e)-6-methylnona-4,6-dien-1-yl]-1,2-dioxan-3-yl}acetic acid)

3D SDF for NP0142568 ({6-methoxy-4-methyl-6-[(4e,6e)-6-methylnona-4,6-dien-1-yl]-1,2-dioxan-3-yl}acetic acid)

3D-SDF for NP0142568 ({6-methoxy-4-methyl-6-[(4e,6e)-6-methylnona-4,6-dien-1-yl]-1,2-dioxan-3-yl}acetic acid)

PDB for NP0142568 ({6-methoxy-4-methyl-6-[(4e,6e)-6-methylnona-4,6-dien-1-yl]-1,2-dioxan-3-yl}acetic acid)

3D PDB for NP0142568 ({6-methoxy-4-methyl-6-[(4e,6e)-6-methylnona-4,6-dien-1-yl]-1,2-dioxan-3-yl}acetic acid)

SMILES for NP0142568 ({6-methoxy-4-methyl-6-[(4e,6e)-6-methylnona-4,6-dien-1-yl]-1,2-dioxan-3-yl}acetic acid)

INCHI for NP0142568 ({6-methoxy-4-methyl-6-[(4e,6e)-6-methylnona-4,6-dien-1-yl]-1,2-dioxan-3-yl}acetic acid)

Structure for NP0142568 ({6-methoxy-4-methyl-6-[(4e,6e)-6-methylnona-4,6-dien-1-yl]-1,2-dioxan-3-yl}acetic acid)

3D Structure for NP0142568 ({6-methoxy-4-methyl-6-[(4e,6e)-6-methylnona-4,6-dien-1-yl]-1,2-dioxan-3-yl}acetic acid)