NP-MRD: Showing NP-Card for 2-amino-n-[3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4h-2-benzopyran-4-yl]propanimidic acid (NP0168523)

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Record Information

Version

2.0

Created at

2022-09-03 04:20:41 UTC

Updated at

2022-09-03 04:20:41 UTC

NP-MRD ID

NP0168523

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-amino-n-[3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4h-2-benzopyran-4-yl]propanimidic acid

Description

2-Amino-N-[3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-3,4,4a,5,6,7-hexahydro-1H-2-benzopyran-4-yl]propanimidic acid belongs to the class of organic compounds known as benzopyrans. These are organic compounds containing a benzene ring fused to a pyran ring. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds. 2-Amino-N-[3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-3,4,4a,5,6,7-hexahydro-1H-2-benzopyran-4-yl]propanimidic acid is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 44 45  0  0  0  0  0  0  0  0999 V2000
    3.7727    0.1915    1.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0051    1.3327    0.8001 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0094    2.1691    0.1610 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0813    0.7954   -0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2594    1.0580   -1.4263 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9618   -0.0259    0.1456 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0597   -0.5426   -0.8454 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3207    0.0515   -0.6350 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1428   -0.7043    0.3193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1648   -0.1569    0.9111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8944   -0.9590    1.8112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5405    1.2481    0.6469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3691    2.1230    0.3716 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1121    2.8452    1.5621 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1447    1.4490   -0.1257 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5732    2.2689   -1.1288 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7709   -2.0978    0.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1784   -2.6383    1.6125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9766   -2.6940   -0.3910 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0613   -2.0017   -1.0681 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1854   -2.3042   -2.5596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3229   -2.7386   -0.7052 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6737   -2.5541    1.0220 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9606   -4.4864   -0.9535 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1972   -0.2502    2.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8868   -0.5770    0.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7854    0.5166    1.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5324    1.9029    1.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6114    2.7037   -0.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7986    1.6048   -0.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8176   -0.2274    1.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3974   -0.0806   -1.8309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8551    0.1162   -1.6212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2121   -0.4803    2.6485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1701    1.6729    1.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1888    1.2318   -0.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7025    2.9182   -0.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1634    2.1631    2.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3827    1.4775    0.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6319    3.1899   -0.7594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2580   -2.3160   -2.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2708   -1.4984   -3.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2879   -3.2551   -2.8617 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1847   -2.4412   -1.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8 15  1  0
 15 16  1  0
 15 13  1  0
 13 14  1  0
 13 12  1  0
 12 10  1  0
 10 11  1  0
 10  9  2  0
  9 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  6
 20 22  1  0
 22 23  1  0
 22 24  1  0
 20  7  1  0
  9  8  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  2 28  1  1
  3 29  1  0
  3 30  1  0
  6 31  1  0
  7 32  1  6
  8 33  1  6
 15 39  1  1
 16 40  1  0
 13 37  1  6
 14 38  1  0
 12 35  1  0
 12 36  1  0
 11 34  1  0
 21 41  1  0
 21 42  1  0
 21 43  1  0
 22 44  1  0
M  END


  Mrv1533004171500442D          

 24 25  0  0  0  0            999 V2000
    0.0000    2.4750    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 N   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    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2773    0.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1100   -0.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4973    0.3447    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5472   -1.0833    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    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
  2  4  1  0  0  0  0
  4  5  2  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  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0168523

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(N)C(=O)NC1C2C(O)C(O)CC(O)=C2C(=O)OC1(C)C(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C14H20Cl2N2O6/c1-4(17)11(22)18-10-8-7(5(19)3-6(20)9(8)21)12(23)24-14(10,2)13(15)16/h4,6,8-10,13,19-21H,3,17H2,1-2H3,(H,18,22)

> <INCHI_KEY>
RBCHRRIVFAIGFI-UHFFFAOYSA-N

> <FORMULA>
C14H20Cl2N2O6

> <MOLECULAR_WEIGHT>
383.22

> <EXACT_MASS>
382.0698418

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
35.500403890508956

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-amino-N-[3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-3,4,4a,5,6,7-hexahydro-1H-2-benzopyran-4-yl]propanamide

> <ALOGPS_LOGP>
-0.28

> <JCHEM_LOGP>
-1.849302008840486

> <ALOGPS_LOGS>
-1.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.04433115607877

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.031039358366025

> <JCHEM_PKA_STRONGEST_BASIC>
8.21138149979168

> <JCHEM_POLAR_SURFACE_AREA>
142.11

> <JCHEM_REFRACTIVITY>
86.18799999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.29e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-amino-N-[3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-2-benzopyran-4-yl]propanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       2.667   4.620   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.518   0.536   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.205  -0.716   0.000  0.00  0.00           C+0
HETATM   22 Cl   UNK     0      -0.928   0.643   0.000  0.00  0.00          Cl+0
HETATM   23 Cl   UNK     0      -1.021  -2.022   0.000  0.00  0.00          Cl+0
HETATM   24  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   19                                                  
CONECT    8    7    9   15                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   24                                                  
CONECT   15   14    8   16                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18    7   20   21                                             
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   14                                                            
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

View in JSmol

Synonyms

Value	Source
2-Amino-N-[3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-3,4,4a,5,6,7-hexahydro-1H-2-benzopyran-4-yl]propanimidate	Generator

Chemical Formula

C₁₄H₂₀Cl₂N₂O₆

Average Mass

383.2200 Da

Monoisotopic Mass

382.06984 Da

IUPAC Name

2-amino-N-[3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-3,4,4a,5,6,7-hexahydro-1H-2-benzopyran-4-yl]propanamide

Traditional Name

2-amino-N-[3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-2-benzopyran-4-yl]propanamide

CAS Registry Number

Not Available

SMILES

CC(N)C(=O)NC1C2C(O)C(O)CC(O)=C2C(=O)OC1(C)C(Cl)Cl

InChI Identifier

InChI=1S/C14H20Cl2N2O6/c1-4(17)11(22)18-10-8-7(5(19)3-6(20)9(8)21)12(23)24-14(10,2)13(15)16/h4,6,8-10,13,19-21H,3,17H2,1-2H3,(H,18,22)

InChI Key

RBCHRRIVFAIGFI-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzopyrans. These are organic compounds containing a benzene ring fused to a pyran ring. Pyran a six-membered heterocyclic, non-aromatic ring, made up of five carbon atoms and one oxygen atom and containing two double bonds.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

Not Available

Direct Parent

Benzopyrans

Alternative Parents

Substituents

Benzopyran
Delta valerolactone
Delta_valerolactone
Oxane
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
1,2-diol
Amino acid or derivatives
Carboxylic acid ester
Lactone
Secondary alcohol
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Oxacycle
Enol
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Polyol
Amine
Alkyl halide
Alkyl chloride
Hydrocarbon derivative
Alcohol
Organic nitrogen compound
Organic oxygen compound
Primary aliphatic amine
Organic oxide
Organohalogen compound
Organochloride
Organonitrogen compound
Organooxygen compound
Primary amine
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic 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	-0.28	ALOGPS
logP	-1.8	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	9.03	ChemAxon
pKa (Strongest Basic)	8.21	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	142.11 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	86.19 m³·mol⁻¹	ChemAxon
Polarizability	35.5 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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

54683835

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-amino-n-[3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4h-2-benzopyran-4-yl]propanimidic acid (NP0168523)

MOL for NP0168523 (2-amino-n-[3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4h-2-benzopyran-4-yl]propanimidic acid)

3D MOL for NP0168523 (2-amino-n-[3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4h-2-benzopyran-4-yl]propanimidic acid)

3D SDF for NP0168523 (2-amino-n-[3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4h-2-benzopyran-4-yl]propanimidic acid)

3D-SDF for NP0168523 (2-amino-n-[3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4h-2-benzopyran-4-yl]propanimidic acid)

PDB for NP0168523 (2-amino-n-[3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4h-2-benzopyran-4-yl]propanimidic acid)

3D PDB for NP0168523 (2-amino-n-[3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4h-2-benzopyran-4-yl]propanimidic acid)

SMILES for NP0168523 (2-amino-n-[3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4h-2-benzopyran-4-yl]propanimidic acid)

INCHI for NP0168523 (2-amino-n-[3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4h-2-benzopyran-4-yl]propanimidic acid)

Structure for NP0168523 (2-amino-n-[3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4h-2-benzopyran-4-yl]propanimidic acid)

3D Structure for NP0168523 (2-amino-n-[3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4h-2-benzopyran-4-yl]propanimidic acid)