NP-MRD: Showing NP-Card for n-{[6-(4,5-dimethyl-7-oxohepta-3,5-dien-1-yl)-3-hydroxy-5-methyloxan-2-yl]methyl}ethanimidic acid (NP0156590)

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Record Information

Version

2.0

Created at

2022-09-02 13:49:02 UTC

Updated at

2022-09-02 13:49:02 UTC

NP-MRD ID

NP0156590

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-{[6-(4,5-dimethyl-7-oxohepta-3,5-dien-1-yl)-3-hydroxy-5-methyloxan-2-yl]methyl}ethanimidic acid

Description

N-{[6-(4,5-dimethyl-7-oxohepta-3,5-dien-1-yl)-3-hydroxy-5-methyloxan-2-yl]methyl}ethanimidic acid belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond. n-{[6-(4,5-dimethyl-7-oxohepta-3,5-dien-1-yl)-3-hydroxy-5-methyloxan-2-yl]methyl}ethanimidic acid is found in Karenia brevis. N-{[6-(4,5-dimethyl-7-oxohepta-3,5-dien-1-yl)-3-hydroxy-5-methyloxan-2-yl]methyl}ethanimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 52 52  0  0  0  0  0  0  0  0999 V2000
    1.1036    3.9874    0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6589    2.6172    0.1528 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2684    1.7615    0.9622 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6001    2.3035   -0.8329 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1631    1.0218   -0.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2501   -0.1088   -1.3788 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2761   -0.2964   -0.4686 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6370   -1.5131   -0.4236 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3635   -1.7548   -1.5164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3924   -0.6947   -1.7148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2435   -0.4980   -0.5033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4614    0.6202    0.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8659    1.9342   -0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3248    0.6993    1.3161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0149   -0.4493    1.9220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5118    1.8773    1.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3297    2.0559    3.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9705    1.1952    3.6963 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5416   -2.7168   -0.4076 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2380   -3.5380    0.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9720   -2.2522   -0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1786   -1.3178   -1.5105 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8137   -1.9923   -2.6639 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6191    4.3060   -0.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8921    4.7393    0.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3730    4.0550    1.0810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9028    3.0758   -1.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6979    0.6937   -0.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0191    1.0311   -1.7459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8090    0.1578   -2.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0586   -1.5187    0.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9395   -2.6746   -1.1783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1019   -2.0922   -2.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0930   -1.0659   -2.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8735    0.2118   -2.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7309   -1.4115   -0.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7419    2.6187   -0.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3067    1.9023   -1.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3172    2.4286    0.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1186   -0.2096    1.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6466   -0.5083    2.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8096   -1.3630    1.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0238    2.7409    1.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4226    3.0756    3.4946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4630   -3.3082   -1.3566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6324   -2.9822    1.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6244   -4.4153    0.4725 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1495   -3.9747    1.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7004   -3.0622   -0.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0670   -1.6194    0.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.0490   -1.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4544   -2.7230   -2.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
 20 19  1  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22  6  1  0
  6  5  1  0
  5  4  1  0
  4  2  1  0
  2  1  1  0
  2  3  2  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  1  0
 14 16  2  0
 16 17  1  0
 17 18  2  0
  8 19  1  0
 20 46  1  0
 20 47  1  0
 20 48  1  0
 19 45  1  6
 21 49  1  0
 21 50  1  0
 22 51  1  6
 23 52  1  0
  6 30  1  6
  5 28  1  0
  5 29  1  0
  4 27  1  0
  1 24  1  0
  1 25  1  0
  1 26  1  0
  8 31  1  1
  9 32  1  0
  9 33  1  0
 10 34  1  0
 10 35  1  0
 11 36  1  0
 13 37  1  0
 13 38  1  0
 13 39  1  0
 15 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
M  END


  Mrv1533004241510322D          

 23 23  0  0  0  0            999 V2000
    0.7145    2.0625    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
    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 O   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
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   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 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
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    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  1  0  0  0  0
  4  5  1  0  0  0  0
  4  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  2  0  0  0  0
  9 11  1  0  0  0  0
  6 12  1  0  0  0  0
 12 13  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 15  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  4  0  0  0
 21 22  2  0  0  0  0
 19 23  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0156590

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CC(O)C(CNC(C)=O)OC1CCC=C(C)C(C)=CC=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H29NO4/c1-12(13(2)8-9-20)6-5-7-17-14(3)10-16(22)18(23-17)11-19-15(4)21/h6,8-9,14,16-18,22H,5,7,10-11H2,1-4H3,(H,19,21)

> <INCHI_KEY>
SFLJQCLAPBTFNR-UHFFFAOYSA-N

> <FORMULA>
C18H29NO4

> <MOLECULAR_WEIGHT>
323.433

> <EXACT_MASS>
323.209658418

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
37.208604328131386

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{[6-(4,5-dimethyl-7-oxohepta-3,5-dien-1-yl)-3-hydroxy-5-methyloxan-2-yl]methyl}acetamide

> <ALOGPS_LOGP>
1.97

> <JCHEM_LOGP>
1.1523217539999995

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.938770306723729

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.137081681543286

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4934289354096633

> <JCHEM_POLAR_SURFACE_AREA>
75.63

> <JCHEM_REFRACTIVITY>
91.5131

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{[6-(4,5-dimethyl-7-oxohepta-3,5-dien-1-yl)-3-hydroxy-5-methyloxan-2-yl]methyl}acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      -6.668   8.470   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    6   13                                                       
CONECT   13   12    2   14                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   23                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21                                                            
CONECT   23   19                                                            
MASTER        0    0    0    0    0    0    0    0   23    0   46    0
END

View in JSmol

Synonyms

Value	Source
N-{[6-(4,5-dimethyl-7-oxohepta-3,5-dien-1-yl)-3-hydroxy-5-methyloxan-2-yl]methyl}ethanimidate	Generator

Chemical Formula

C₁₈H₂₉NO₄

Average Mass

323.4330 Da

Monoisotopic Mass

323.20966 Da

IUPAC Name

N-{[6-(4,5-dimethyl-7-oxohepta-3,5-dien-1-yl)-3-hydroxy-5-methyloxan-2-yl]methyl}acetamide

Traditional Name

N-{[6-(4,5-dimethyl-7-oxohepta-3,5-dien-1-yl)-3-hydroxy-5-methyloxan-2-yl]methyl}acetamide

CAS Registry Number

Not Available

SMILES

CC1CC(O)C(CNC(C)=O)OC1CCC=C(C)C(C)=CC=O

InChI Identifier

InChI=1S/C18H29NO4/c1-12(13(2)8-9-20)6-5-7-17-14(3)10-16(22)18(23-17)11-19-15(4)21/h6,8-9,14,16-18,22H,5,7,10-11H2,1-4H3,(H,19,21)

InChI Key

SFLJQCLAPBTFNR-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
Karenia brevis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as c-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a C-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

C-glycosyl compounds

Alternative Parents

Substituents

C-glycosyl compound
Oxane
Alpha,beta-unsaturated aldehyde
Enal
Secondary alcohol
Carboximidic acid
Carboximidic acid derivative
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Hydrocarbon derivative
Organic nitrogen compound
Organonitrogen compound
Organic oxide
Carbonyl group
Alcohol
Aldehyde
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	1.97	ALOGPS
logP	1.15	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	14.14	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	75.63 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	91.51 m³·mol⁻¹	ChemAxon
Polarizability	37.21 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

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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-{[6-(4,5-dimethyl-7-oxohepta-3,5-dien-1-yl)-3-hydroxy-5-methyloxan-2-yl]methyl}ethanimidic acid (NP0156590)

MOL for NP0156590 (n-{[6-(4,5-dimethyl-7-oxohepta-3,5-dien-1-yl)-3-hydroxy-5-methyloxan-2-yl]methyl}ethanimidic acid)

3D MOL for NP0156590 (n-{[6-(4,5-dimethyl-7-oxohepta-3,5-dien-1-yl)-3-hydroxy-5-methyloxan-2-yl]methyl}ethanimidic acid)

3D SDF for NP0156590 (n-{[6-(4,5-dimethyl-7-oxohepta-3,5-dien-1-yl)-3-hydroxy-5-methyloxan-2-yl]methyl}ethanimidic acid)

3D-SDF for NP0156590 (n-{[6-(4,5-dimethyl-7-oxohepta-3,5-dien-1-yl)-3-hydroxy-5-methyloxan-2-yl]methyl}ethanimidic acid)

PDB for NP0156590 (n-{[6-(4,5-dimethyl-7-oxohepta-3,5-dien-1-yl)-3-hydroxy-5-methyloxan-2-yl]methyl}ethanimidic acid)

3D PDB for NP0156590 (n-{[6-(4,5-dimethyl-7-oxohepta-3,5-dien-1-yl)-3-hydroxy-5-methyloxan-2-yl]methyl}ethanimidic acid)

SMILES for NP0156590 (n-{[6-(4,5-dimethyl-7-oxohepta-3,5-dien-1-yl)-3-hydroxy-5-methyloxan-2-yl]methyl}ethanimidic acid)

INCHI for NP0156590 (n-{[6-(4,5-dimethyl-7-oxohepta-3,5-dien-1-yl)-3-hydroxy-5-methyloxan-2-yl]methyl}ethanimidic acid)

Structure for NP0156590 (n-{[6-(4,5-dimethyl-7-oxohepta-3,5-dien-1-yl)-3-hydroxy-5-methyloxan-2-yl]methyl}ethanimidic acid)

3D Structure for NP0156590 (n-{[6-(4,5-dimethyl-7-oxohepta-3,5-dien-1-yl)-3-hydroxy-5-methyloxan-2-yl]methyl}ethanimidic acid)