NP-MRD: Showing NP-Card for 3,4,5-trihydroxy-2-methoxy-8-methyl-n-[1-methyl-2-oxo-6-(pentadecanoyloxy)azepan-3-yl]non-6-enimidic acid (NP0241137)

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Record Information

Version

2.0

Created at

2022-09-07 01:07:52 UTC

Updated at

2022-09-07 01:07:52 UTC

NP-MRD ID

NP0241137

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,4,5-trihydroxy-2-methoxy-8-methyl-n-[1-methyl-2-oxo-6-(pentadecanoyloxy)azepan-3-yl]non-6-enimidic acid

Description

3,4,5-Trihydroxy-2-methoxy-8-methyl-N-[1-methyl-2-oxo-6-(pentadecanoyloxy)azepan-3-yl]non-6-enimidic acid belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom. 3,4,5-trihydroxy-2-methoxy-8-methyl-n-[1-methyl-2-oxo-6-(pentadecanoyloxy)azepan-3-yl]non-6-enimidic acid is found in Rhabdastrella globostellata. Based on a literature review very few articles have been published on 3,4,5-trihydroxy-2-methoxy-8-methyl-N-[1-methyl-2-oxo-6-(pentadecanoyloxy)azepan-3-yl]non-6-enimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072203072D          

 43 43  0  0  0  0            999 V2000
    2.6953  -11.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4097  -10.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1242  -11.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8387  -10.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5532  -11.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2676  -10.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9821  -11.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6966  -10.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4110  -11.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1255  -10.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8400  -11.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5545  -10.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2689  -11.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9834  -10.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6979  -11.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6979  -12.1144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  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
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  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 18 43  1  0  0  0  0
M  END

     RDKit          3D

103103  0  0  0  0  0  0  0  0999 V2000
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 33 89  1  0
 34 90  1  0
 35 91  1  0
 36 92  1  0
 37 93  1  0
 37 94  1  0
 37 95  1  0
 38 96  1  0
 38 97  1  0
 38 98  1  0
 42 99  1  0
 42100  1  0
 42101  1  0
 43102  1  0
 43103  1  0
M  END


  Mrv1652309072203072D          

 43 43  0  0  0  0            999 V2000
    2.6953  -11.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4097  -10.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1242  -11.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8387  -10.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5532  -11.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2676  -10.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9821  -11.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6966  -10.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4110  -11.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1255  -10.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8400  -11.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5545  -10.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2689  -11.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9834  -10.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6979  -11.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6979  -12.1144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4123  -10.8769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1268  -11.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8085  -10.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5968  -11.0678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8982  -11.8358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7209  -11.8975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.0789  -12.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6141  -13.3224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9016  -12.7024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3663  -12.0208    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.1890  -12.0824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2595  -13.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7948  -14.1274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.0822  -13.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5469  -12.8257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4402  -14.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2628  -14.3123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9754  -14.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1527  -14.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6880  -15.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0459  -16.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8653  -15.4906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4857  -12.5503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9505  -13.2319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6699  -12.6732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4268  -13.4616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0652  -12.1121    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
  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  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  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  4  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 25 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 32  1  4  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 21 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 18 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0241137

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCCCC(=O)OC1CCC(N=C(O)C(OC)C(O)C(O)C(O)C=CC(C)C)C(=O)N(C)C1

> <INCHI_IDENTIFIER>
InChI=1S/C33H60N2O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-28(37)43-25-20-21-26(33(41)35(4)23-25)34-32(40)31(42-5)30(39)29(38)27(36)22-19-24(2)3/h19,22,24-27,29-31,36,38-39H,6-18,20-21,23H2,1-5H3,(H,34,40)

> <INCHI_KEY>
MJUFGPKIIPXKFR-UHFFFAOYSA-N

> <FORMULA>
C33H60N2O8

> <MOLECULAR_WEIGHT>
612.849

> <EXACT_MASS>
612.4349669

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
72.60536813793371

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-2-methoxy-8-methyl-N-[1-methyl-2-oxo-6-(pentadecanoyloxy)azepan-3-yl]non-6-enimidic acid

> <JCHEM_LOGP>
5.5915912389999995

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.776776422958829

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3576225643874626

> <JCHEM_PKA_STRONGEST_BASIC>
0.8713498561571911

> <JCHEM_POLAR_SURFACE_AREA>
149.12

> <JCHEM_REFRACTIVITY>
167.89570000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3,4,5-trihydroxy-2-methoxy-8-methyl-N-[1-methyl-2-oxo-6-(pentadecanoyloxy)azepan-3-yl]non-6-enimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       5.031 -21.074   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.365 -20.304   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.699 -21.074   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.032 -20.304   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.366 -21.074   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.700 -20.304   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      13.033 -21.074   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      14.367 -20.304   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.701 -21.074   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      17.034 -20.304   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      18.368 -21.074   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      19.702 -20.304   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.035 -21.074   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      22.369 -20.304   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      23.703 -21.074   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      23.703 -22.614   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      25.036 -20.304   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      26.370 -21.074   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      27.642 -20.206   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      29.114 -20.660   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      29.677 -22.094   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      31.212 -22.209   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      31.881 -23.596   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      31.013 -24.868   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      33.416 -23.711   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      34.284 -22.439   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      35.819 -22.554   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      34.084 -25.099   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      33.217 -26.371   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      35.620 -25.214   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      36.488 -23.941   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      36.288 -26.601   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      37.824 -26.716   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      35.421 -27.874   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      33.885 -27.759   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      33.018 -29.031   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      33.686 -30.418   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      31.482 -28.916   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      28.907 -23.427   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      29.774 -24.700   0.000  0.00  0.00           O+0
HETATM   41  N   UNK     0      27.384 -23.657   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      26.930 -25.128   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      26.255 -22.609   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                                                       
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                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   43                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   39                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   28                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
CONECT   28   25   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   21   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   18                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   86    0
END

View in JSmol

Synonyms

Value	Source
3,4,5-Trihydroxy-2-methoxy-8-methyl-N-[1-methyl-2-oxo-6-(pentadecanoyloxy)azepan-3-yl]non-6-enimidate	Generator

Chemical Formula

C₃₃H₆₀N₂O₈

Average Mass

612.8490 Da

Monoisotopic Mass

612.43497 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCCCC(=O)OC1CCC(N=C(O)C(OC)C(O)C(O)C(O)C=CC(C)C)C(=O)N(C)C1

InChI Identifier

InChI=1S/C33H60N2O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-28(37)43-25-20-21-26(33(41)35(4)23-25)34-32(40)31(42-5)30(39)29(38)27(36)22-19-24(2)3/h19,22,24-27,29-31,36,38-39H,6-18,20-21,23H2,1-5H3,(H,34,40)

InChI Key

MJUFGPKIIPXKFR-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
Rhabdastrella globostellata	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids and derivatives. N-acyl-alpha amino acids and derivatives are compounds containing an alpha amino acid (or a derivative thereof) which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids and derivatives

Alternative Parents

Substituents

N-acyl-alpha amino acid or derivatives
Caprolactam
Azepane
Fatty acid ester
Fatty acyl
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Lactam
Secondary alcohol
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Azacycle
Carboximidic acid
Carboximidic acid derivative
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Polyol
Alcohol
Organic oxide
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Carbonyl group
Organic oxygen compound
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

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

73836404

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3,4,5-trihydroxy-2-methoxy-8-methyl-n-[1-methyl-2-oxo-6-(pentadecanoyloxy)azepan-3-yl]non-6-enimidic acid (NP0241137)

MOL for NP0241137 (3,4,5-trihydroxy-2-methoxy-8-methyl-n-[1-methyl-2-oxo-6-(pentadecanoyloxy)azepan-3-yl]non-6-enimidic acid)

3D MOL for NP0241137 (3,4,5-trihydroxy-2-methoxy-8-methyl-n-[1-methyl-2-oxo-6-(pentadecanoyloxy)azepan-3-yl]non-6-enimidic acid)

3D SDF for NP0241137 (3,4,5-trihydroxy-2-methoxy-8-methyl-n-[1-methyl-2-oxo-6-(pentadecanoyloxy)azepan-3-yl]non-6-enimidic acid)

3D-SDF for NP0241137 (3,4,5-trihydroxy-2-methoxy-8-methyl-n-[1-methyl-2-oxo-6-(pentadecanoyloxy)azepan-3-yl]non-6-enimidic acid)

PDB for NP0241137 (3,4,5-trihydroxy-2-methoxy-8-methyl-n-[1-methyl-2-oxo-6-(pentadecanoyloxy)azepan-3-yl]non-6-enimidic acid)

3D PDB for NP0241137 (3,4,5-trihydroxy-2-methoxy-8-methyl-n-[1-methyl-2-oxo-6-(pentadecanoyloxy)azepan-3-yl]non-6-enimidic acid)

SMILES for NP0241137 (3,4,5-trihydroxy-2-methoxy-8-methyl-n-[1-methyl-2-oxo-6-(pentadecanoyloxy)azepan-3-yl]non-6-enimidic acid)

INCHI for NP0241137 (3,4,5-trihydroxy-2-methoxy-8-methyl-n-[1-methyl-2-oxo-6-(pentadecanoyloxy)azepan-3-yl]non-6-enimidic acid)

Structure for NP0241137 (3,4,5-trihydroxy-2-methoxy-8-methyl-n-[1-methyl-2-oxo-6-(pentadecanoyloxy)azepan-3-yl]non-6-enimidic acid)

3D Structure for NP0241137 (3,4,5-trihydroxy-2-methoxy-8-methyl-n-[1-methyl-2-oxo-6-(pentadecanoyloxy)azepan-3-yl]non-6-enimidic acid)