NP-MRD: Showing NP-Card for A 80915A (NP0028225)

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Record Information

Version

2.0

Created at

2021-06-19 20:10:42 UTC

Updated at

2021-06-29 23:54:52 UTC

NP-MRD ID

NP0028225

Secondary Accession Numbers

None

Natural Product Identification

Common Name

A 80915A

Provided By

JEOL Database JEOL Logo

Description

A 80915A is found in CNQ-525. A 80915A was first documented in 2005 (Soria-Mercado, I. E., et al.). Based on a literature review very few articles have been published on CHEMBL516155.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192122103D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306192122103D          

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M  END
> <DATABASE_ID>
NP0028225

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C(O[H])=C2C(=O)[C@@]3(Cl)C([H])([H])[C@@]([H])(Cl)C(O[C@]3(C(=O)C2=C1[H])C([H])([H])[C@]1([H])C(=C([H])[H])C([H])([H])C([H])([H])[C@]([H])(Cl)C1(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H31Cl3O5/c1-12-7-8-17(27)23(3,4)15(12)10-26-21(32)14-9-16(30)13(2)20(31)19(14)22(33)25(26,29)11-18(28)24(5,6)34-26/h9,15,17-18,30-31H,1,7-8,10-11H2,2-6H3/t15-,17+,18-,25+,26+/m1/s1

> <INCHI_KEY>
JCIYFFNGTHMEDE-QBNJFISTSA-N

> <FORMULA>
C26H31Cl3O5

> <MOLECULAR_WEIGHT>
529.88

> <EXACT_MASS>
528.1237072

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
52.83236897674662

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4aR,10aS)-3,4a-dichloro-10a-{[(1R,3S)-3-chloro-2,2-dimethyl-6-methylidenecyclohexyl]methyl}-6,8-dihydroxy-2,2,7-trimethyl-2H,3H,4H,4aH,5H,10H,10aH-naphtho[2,3-b]pyran-5,10-dione

> <ALOGPS_LOGP>
5.41

> <JCHEM_LOGP>
6.853319258333332

> <ALOGPS_LOGS>
-6.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.190193630997511

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.647373379754037

> <JCHEM_PKA_STRONGEST_BASIC>
-4.287281455524507

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
133.83039999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.18e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4aR,10aS)-3,4a-dichloro-10a-{[(1R,3S)-3-chloro-2,2-dimethyl-6-methylidenecyclohexyl]methyl}-6,8-dihydroxy-2,2,7-trimethyl-3H,4H-naphtho[2,3-b]pyran-5,10-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.290   1.083   3.212  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.587   1.943   2.457  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.722   3.435   2.625  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.372   4.059   2.971  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.744   3.661   1.993  0.00  0.00           C+0
HETATM    6 Cl   UNK     0       0.553   4.611   0.477  0.00  0.00          Cl+0
HETATM    7  C   UNK     0       0.831   2.117   1.752  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.363   1.462   3.065  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.892   1.771   0.680  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.576   1.473   1.419  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.087   1.697  -0.042  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.314   0.829  -0.526  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.434   1.294   0.238  0.00  0.00           O+0
HETATM   14  C   UNK     0      -4.783   0.897  -0.079  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.660   1.884   0.716  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.079  -0.510   0.464  0.00  0.00           C+0
HETATM   17  C   UNK     0      -5.073   1.050  -1.591  0.00  0.00           C+0
HETATM   18 Cl   UNK     0      -6.647   0.357  -2.097  0.00  0.00          Cl+0
HETATM   19  C   UNK     0      -3.960   0.435  -2.437  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.582   1.000  -2.049  0.00  0.00           C+0
HETATM   21 Cl   UNK     0      -2.567   2.766  -2.521  0.00  0.00          Cl+0
HETATM   22  C   UNK     0      -1.544   0.330  -2.956  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.404   0.624  -4.145  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.715  -0.780  -2.434  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.922  -1.259  -1.148  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.174  -2.341  -0.672  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.797  -2.930  -1.478  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.469  -3.979  -0.921  0.00  0.00           O+0
HETATM   29  C   UNK     0       1.052  -2.457  -2.769  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.104  -3.091  -3.638  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.271  -1.386  -3.241  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.512  -0.962  -4.525  0.00  0.00           O+0
HETATM   33  C   UNK     0      -1.917  -0.638  -0.253  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.323  -1.298   0.698  0.00  0.00           O+0
HETATM   35  H   UNK     0      -2.191   0.007   3.093  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.003   1.426   3.955  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.127   3.876   1.708  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.438   3.679   3.420  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.475   5.151   3.014  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.088   3.751   3.985  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.697   4.012   2.406  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.696   1.615   3.918  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.486   0.379   2.941  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.341   1.873   3.340  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.956   0.687   0.530  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.687   2.222  -0.295  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.884   2.122   0.986  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.432   0.392   1.538  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.260   1.524  -0.736  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.364   2.750  -0.135  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.434   1.828   1.787  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.453   2.917   0.414  0.00  0.00           H+0
HETATM   53  H   UNK     0      -6.729   1.692   0.581  0.00  0.00           H+0
HETATM   54  H   UNK     0      -6.154  -0.714   0.511  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.634  -1.290  -0.159  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.681  -0.628   1.478  0.00  0.00           H+0
HETATM   57  H   UNK     0      -5.148   2.115  -1.834  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.159   0.616  -3.502  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.957  -0.657  -2.324  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.337  -2.731   0.332  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.051  -4.392  -1.578  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.051  -3.166  -3.092  0.00  0.00           H+0
HETATM   63  H   UNK     0       2.314  -2.516  -4.544  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.782  -4.093  -3.942  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.125  -0.250  -4.761  0.00  0.00           H+0
CONECT    1    2   35   36                                                  
CONECT    2   10    3    1                                                  
CONECT    3    4    2   37   38                                             
CONECT    4    5    3   39   40                                             
CONECT    5    7    4    6   41                                             
CONECT    6    5                                                            
CONECT    7   10    5    8    9                                             
CONECT    8    7   42   43   44                                             
CONECT    9    7   45   46   47                                             
CONECT   10   11    7    2   48                                             
CONECT   11   10   12   49   50                                             
CONECT   12   33   20   13   11                                             
CONECT   13   12   14                                                       
CONECT   14   15   13   17   16                                             
CONECT   15   14   51   52   53                                             
CONECT   16   14   54   55   56                                             
CONECT   17   18   14   19   57                                             
CONECT   18   17                                                            
CONECT   19   20   17   58   59                                             
CONECT   20   22   12   19   21                                             
CONECT   21   20                                                            
CONECT   22   24   20   23                                                  
CONECT   23   22                                                            
CONECT   24   22   31   25                                                  
CONECT   25   33   26   24                                                  
CONECT   26   27   25   60                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   61                                                       
CONECT   29   31   30   27                                                  
CONECT   30   29   62   63   64                                             
CONECT   31   29   32   24                                                  
CONECT   32   31   65                                                       
CONECT   33   25   12   34                                                  
CONECT   34   33                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    3                                                            
CONECT   38    3                                                            
CONECT   39    4                                                            
CONECT   40    4                                                            
CONECT   41    5                                                            
CONECT   42    8                                                            
CONECT   43    8                                                            
CONECT   44    8                                                            
CONECT   45    9                                                            
CONECT   46    9                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   11                                                            
CONECT   50   11                                                            
CONECT   51   15                                                            
CONECT   52   15                                                            
CONECT   53   15                                                            
CONECT   54   16                                                            
CONECT   55   16                                                            
CONECT   56   16                                                            
CONECT   57   17                                                            
CONECT   58   19                                                            
CONECT   59   19                                                            
CONECT   60   26                                                            
CONECT   61   28                                                            
CONECT   62   30                                                            
CONECT   63   30                                                            
CONECT   64   30                                                            
CONECT   65   32                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  136    0
END

RDKit          3D

65 68  0  0  0  0  0  0  0  0999 V2000
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   -1.5874    1.9428    2.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3625    1.4616    3.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3140    0.8288   -0.5262 C   0  0  1  0  0  0  0  0  0  0  0  0
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    0.2705   -1.3859   -3.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124   -0.9616   -4.5252 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9169   -0.6378   -0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3226   -1.2982    0.6981 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0028    1.4264    3.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1268    3.8764    1.7079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4378    3.6789    3.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4750    5.1506    3.0145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0883    3.7513    3.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6961    1.6152    3.9184 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0514   -3.1658   -3.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3141   -2.5158   -4.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7823   -4.0925   -3.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1254   -0.2496   -4.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
 11 10  1  0
 10  7  1  0
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 24 22  1  0
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  9 45  1  0
  9 46  1  0
  9 47  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₆H₃₁Cl₃O₅

Average Mass

529.8800 Da

Monoisotopic Mass

528.12371 Da

IUPAC Name

(3R,4aR,10aS)-3,4a-dichloro-10a-{[(1R,3S)-3-chloro-2,2-dimethyl-6-methylidenecyclohexyl]methyl}-6,8-dihydroxy-2,2,7-trimethyl-2H,3H,4H,4aH,5H,10H,10aH-naphtho[2,3-b]pyran-5,10-dione

Traditional Name

(3R,4aR,10aS)-3,4a-dichloro-10a-{[(1R,3S)-3-chloro-2,2-dimethyl-6-methylidenecyclohexyl]methyl}-6,8-dihydroxy-2,2,7-trimethyl-3H,4H-naphtho[2,3-b]pyran-5,10-dione

CAS Registry Number

Not Available

SMILES

[H]OC1=C(C(O[H])=C2C(=O)[C@@]3(Cl)C([H])([H])[C@@]([H])(Cl)C(O[C@]3(C(=O)C2=C1[H])C([H])([H])[C@]1([H])C(=C([H])[H])C([H])([H])C([H])([H])[C@]([H])(Cl)C1(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C26H31Cl3O5/c1-12-7-8-17(27)23(3,4)15(12)10-26-21(32)14-9-16(30)13(2)20(31)19(14)22(33)25(26,29)11-18(28)24(5,6)34-26/h9,15,17-18,30-31H,1,7-8,10-11H2,2-6H3/t15-,17+,18-,25+,26+/m1/s1

InChI Key

JCIYFFNGTHMEDE-QBNJFISTSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
CNQ-525	JEOL database	Soria-Mercado, I. E., et al, J. Nat. Prod. 68, 904 (2005)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthopyranones. Naphthopyranones are compounds containing a naphthopyran skeleton where a ring carbon bears a carboxylic acid group. Naphthtopyran is made up of the pyran ring fused to a naphthalene ring system.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Naphthopyrans

Sub Class

Naphthopyranones

Direct Parent

Naphthopyranones

Alternative Parents

Substituents

Naphthopyranone
Naphthoquinone
Naphthalene
Tetralin
Quinone
Aryl alkyl ketone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Pyranone
Oxane
Pyran
Benzenoid
Alpha-chloroketone
Alpha-haloketone
Vinylogous acid
Ketone
Ether
Dialkyl ether
Oxacycle
Alkyl halide
Hydrocarbon derivative
Organic oxide
Alkyl chloride
Organooxygen compound
Organochloride
Organohalogen compound
Organic oxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic 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	5.41	ALOGPS
logP	6.85	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	7.65	ChemAxon
pKa (Strongest Basic)	-4.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	133.83 m³·mol⁻¹	ChemAxon
Polarizability	52.83 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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

24717124

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44583941

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Soria-Mercado, I. E., et al. (2005). Soria-Mercado, I. E., et al, J. Nat. Prod. 68, 904 (2005). J. Nat. Prod..

Showing NP-Card for A 80915A (NP0028225)

MOL for NP0028225 (A 80915A)

3D MOL for NP0028225 (A 80915A)

3D SDF for NP0028225 (A 80915A)

3D-SDF for NP0028225 (A 80915A)

PDB for NP0028225 (A 80915A)

3D PDB for NP0028225 (A 80915A)

SMILES for NP0028225 (A 80915A)

INCHI for NP0028225 (A 80915A)

Structure for NP0028225 (A 80915A)

3D Structure for NP0028225 (A 80915A)