NP-MRD: Showing NP-Card for Massarinin A (NP0004498)

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Record Information

Version

2.0

Created at

2020-12-09 01:58:20 UTC

Updated at

2021-07-15 16:49:21 UTC

NP-MRD ID

NP0004498

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Massarinin A

Provided By

NPAtlas

Description

Massarinin A is found in Massarina. Based on a literature review very few articles have been published on 3-hydroxy-2-(7-hydroxy-2,2-dimethyl-2H-chromene-8-carbonyl)-6-methoxy-5-methylbenzaldehyde.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118073D          

 47 49  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306242118073D          

 47 49  0  0  0  0            999 V2000
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 16 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 26 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004498

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(=C(OC([H])([H])[H])C(C([H])=O)=C1C(=O)C1=C(O[H])C([H])=C([H])C2=C1OC(C([H])=C2[H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H20O6/c1-11-9-15(24)16(13(10-22)19(11)26-4)18(25)17-14(23)6-5-12-7-8-21(2,3)27-20(12)17/h5-10,23-24H,1-4H3

> <INCHI_KEY>
MEPDGCUSJWFRRO-UHFFFAOYSA-N

> <FORMULA>
C21H20O6

> <MOLECULAR_WEIGHT>
368.385

> <EXACT_MASS>
368.125988364

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
37.57787968314992

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-hydroxy-2-(7-hydroxy-2,2-dimethyl-2H-chromene-8-carbonyl)-6-methoxy-5-methylbenzaldehyde

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
5.094344080333333

> <ALOGPS_LOGS>
-4.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.61469845919163

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.964928118925169

> <JCHEM_PKA_STRONGEST_BASIC>
-4.6070536524889425

> <JCHEM_POLAR_SURFACE_AREA>
93.06

> <JCHEM_REFRACTIVITY>
103.0771

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-2-(7-hydroxy-2,2-dimethylchromene-8-carbonyl)-6-methoxy-5-methylbenzaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 47 49  0  0  0  0  0  0  0  0999 V2000
    2.7025   -2.2849    1.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2527   -1.1656    0.8395 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6152   -0.5918   -0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9656   -1.0664   -1.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9789   -2.1411   -1.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3831   -0.5535   -2.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4272    0.4596   -2.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8758    0.9288   -3.6439 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0625    0.9488   -1.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1928    2.0849   -1.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3962    2.9759   -2.0630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8477    2.3854   -0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1518    3.7158    0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3786    4.7149   -0.5176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2201    3.9939    0.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9718    2.9832    1.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6513    1.6559    1.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5879    1.3352    0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2811    0.0191    0.0812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9937   -1.0654    0.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0960   -2.0360    1.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6192   -1.8839   -0.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1129   -0.6544    1.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4368    0.5649    1.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6554    0.4280   -0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5170    0.8835    1.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7981    0.4581    2.1647 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5409   -2.8789    1.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1379   -2.9393    0.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0780   -1.9708    2.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4063   -2.3769   -0.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4996   -3.0366   -2.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7902   -1.7283   -2.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756   -0.9418   -3.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1952    1.6034   -3.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5984    5.6859   -0.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4726    5.0365    1.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8033    3.1636    2.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1966   -2.2272    0.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6497   -3.0026    1.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9315   -1.6716    2.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8488   -2.4827   -1.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4530   -2.4922   -0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0123   -1.1679   -1.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7205   -1.4483    1.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2749    0.8537    2.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1638    1.7520    1.5199 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
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  2  0
  9 25  2  0
 25 26  1  0
 26 27  2  0
 25  3  1  0
 18 12  1  0
 24 17  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  5 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  8 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 21 39  1  0
 21 40  1  0
 21 41  1  0
 22 42  1  0
 22 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
 26 47  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       2.703  -2.285   1.464  0.00  0.00           C+0
HETATM    2  O   UNK     0       3.253  -1.166   0.840  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.615  -0.592  -0.258  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.966  -1.066  -1.496  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.979  -2.141  -1.643  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.383  -0.554  -2.621  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.427   0.460  -2.464  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.876   0.929  -3.644  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.063   0.949  -1.222  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.193   2.085  -1.132  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.396   2.976  -2.063  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.848   2.385  -0.196  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.152   3.716   0.057  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.379   4.715  -0.518  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.220   3.994   0.877  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.972   2.983   1.435  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.651   1.656   1.167  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.588   1.335   0.349  0.00  0.00           C+0
HETATM   19  O   UNK     0      -1.281   0.019   0.081  0.00  0.00           O+0
HETATM   20  C   UNK     0      -1.994  -1.065   0.584  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.096  -2.036   1.335  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.619  -1.884  -0.565  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.113  -0.654   1.450  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.437   0.565   1.733  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.655   0.428  -0.104  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.517   0.884   1.259  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.798   0.458   2.165  0.00  0.00           O+0
HETATM   28  H   UNK     0       3.541  -2.879   1.904  0.00  0.00           H+0
HETATM   29  H   UNK     0       2.138  -2.939   0.745  0.00  0.00           H+0
HETATM   30  H   UNK     0       2.078  -1.971   2.322  0.00  0.00           H+0
HETATM   31  H   UNK     0       4.406  -2.377  -0.642  0.00  0.00           H+0
HETATM   32  H   UNK     0       3.500  -3.037  -2.082  0.00  0.00           H+0
HETATM   33  H   UNK     0       4.790  -1.728  -2.280  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.676  -0.942  -3.582  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.195   1.603  -3.810  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.598   5.686  -0.334  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.473   5.037   1.087  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.803   3.164   2.074  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.197  -2.227   0.746  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.650  -3.003   1.429  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.932  -1.672   2.352  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.849  -2.483  -1.082  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.453  -2.492  -0.160  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.012  -1.168  -1.345  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.720  -1.448   1.891  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.275   0.854   2.381  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.164   1.752   1.520  0.00  0.00           H+0
CONECT    1    2   28   29   30                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   25                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4   31   32   33                                             
CONECT    6    4    7   34                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7   35                                                       
CONECT    9    7   10   25                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   18                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13   36                                                       
CONECT   15   13   16   37                                                  
CONECT   16   15   17   38                                                  
CONECT   17   16   18   24                                                  
CONECT   18   17   19   12                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22   23                                             
CONECT   21   20   39   40   41                                             
CONECT   22   20   42   43   44                                             
CONECT   23   20   24   45                                                  
CONECT   24   23   17   46                                                  
CONECT   25    9   26    3                                                  
CONECT   26   25   27   47                                                  
CONECT   27   26                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    5                                                            
CONECT   32    5                                                            
CONECT   33    5                                                            
CONECT   34    6                                                            
CONECT   35    8                                                            
CONECT   36   14                                                            
CONECT   37   15                                                            
CONECT   38   16                                                            
CONECT   39   21                                                            
CONECT   40   21                                                            
CONECT   41   21                                                            
CONECT   42   22                                                            
CONECT   43   22                                                            
CONECT   44   22                                                            
CONECT   45   23                                                            
CONECT   46   24                                                            
CONECT   47   26                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   98    0
END

RDKit          3D

47 49  0  0  0  0  0  0  0  0999 V2000
    2.7025   -2.2849    1.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2527   -1.1656    0.8395 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6152   -0.5918   -0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9656   -1.0664   -1.4957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9789   -2.1411   -1.6434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3831   -0.5535   -2.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4272    0.4596   -2.4641 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8758    0.9288   -3.6439 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0625    0.9488   -1.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1928    2.0849   -1.1322 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3962    2.9759   -2.0630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8477    2.3854   -0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1518    3.7158    0.0570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3786    4.7149   -0.5176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2201    3.9939    0.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9718    2.9832    1.4347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6513    1.6559    1.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5879    1.3352    0.3489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2811    0.0191    0.0812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9937   -1.0654    0.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0960   -2.0360    1.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6192   -1.8839   -0.5651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1129   -0.6544    1.4501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4368    0.5649    1.7333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6554    0.4280   -0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5170    0.8835    1.2594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7981    0.4581    2.1647 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5409   -2.8789    1.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1379   -2.9393    0.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0780   -1.9708    2.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4063   -2.3769   -0.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4996   -3.0366   -2.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7902   -1.7283   -2.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756   -0.9418   -3.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1952    1.6034   -3.8104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5984    5.6859   -0.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4726    5.0365    1.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8033    3.1636    2.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1966   -2.2272    0.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6497   -3.0026    1.4293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9315   -1.6716    2.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8488   -2.4827   -1.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4530   -2.4922   -0.1601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0123   -1.1679   -1.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7205   -1.4483    1.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2749    0.8537    2.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1638    1.7520    1.5199 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
  7  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
 23 24  2  0
  9 25  2  0
 25 26  1  0
 26 27  2  0
 25  3  1  0
 18 12  1  0
 24 17  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  5 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
  8 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 21 39  1  0
 21 40  1  0
 21 41  1  0
 22 42  1  0
 22 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
 26 47  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₁H₂₀O₆

Average Mass

368.3850 Da

Monoisotopic Mass

368.12599 Da

IUPAC Name

3-hydroxy-2-(7-hydroxy-2,2-dimethyl-2H-chromene-8-carbonyl)-6-methoxy-5-methylbenzaldehyde

Traditional Name

3-hydroxy-2-(7-hydroxy-2,2-dimethylchromene-8-carbonyl)-6-methoxy-5-methylbenzaldehyde

CAS Registry Number

Not Available

SMILES

COC1=C(C=O)C(C(=O)C2=C(O)C=CC3=C2OC(C)(C)C=C3)=C(O)C=C1C

InChI Identifier

InChI=1S/C21H20O6/c1-11-9-15(24)16(13(10-22)19(11)26-4)18(25)17-14(23)6-5-12-7-8-21(2,3)27-20(12)17/h5-10,23-24H,1-4H3

InChI Key

MEPDGCUSJWFRRO-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Massarina	NPAtlas	12542349

Species Where Detected

Species Name	Source	Reference
Massarina tunicata	KNApSAcK Database	22123792

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzophenones

Direct Parent

Benzophenones

Alternative Parents

Substituents

Benzophenone
Aryl-phenylketone
2,2-dimethyl-1-benzopyran
Methoxyphenol
Benzopyran
1-benzopyran
4-alkoxyphenol
Hydroxybenzaldehyde
Phenoxy compound
M-cresol
Anisole
Benzaldehyde
Methoxybenzene
Benzoyl
Aryl ketone
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Toluene
Phenol
Aryl-aldehyde
Vinylogous acid
Ketone
Oxacycle
Organoheterocyclic compound
Ether
Aldehyde
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Organic oxide
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	3.42	ALOGPS
logP	5.09	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	6.96	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.06 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	103.08 m³·mol⁻¹	ChemAxon
Polarizability	37.58 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA011934

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00044912

Chemspider ID

8220096

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10044532

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Massarinin A (NP0004498)

MOL for NP0004498 (Massarinin A)

3D MOL for NP0004498 (Massarinin A)

3D SDF for NP0004498 (Massarinin A)

3D-SDF for NP0004498 (Massarinin A)

PDB for NP0004498 (Massarinin A)

3D PDB for NP0004498 (Massarinin A)

SMILES for NP0004498 (Massarinin A)

INCHI for NP0004498 (Massarinin A)

Structure for NP0004498 (Massarinin A)

3D Structure for NP0004498 (Massarinin A)