NP-MRD: Showing NP-Card for HMP-M3 (NP0004117)

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Record Information

Version

2.0

Created at

2020-12-09 01:36:42 UTC

Updated at

2021-07-15 16:48:17 UTC

NP-MRD ID

NP0004117

Secondary Accession Numbers

None

Natural Product Identification

Common Name

HMP-M3

Provided By

NPAtlas

Description

HMP-M3 is found in Microbispora and Microbispora rosea. Based on a literature review very few articles have been published on 5-(carboxymethyl)-8-(2,6-dihydroxybenzoyl)-4-oxo-2-propyl-4H-chromene-7-carboxylic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118043D          

 49 51  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306242118043D          

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 16 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  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  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 19 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31  4  1  0  0  0  0
 30  8  1  0  0  0  0
 28 22  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
  2 35  1  0  0  0  0
  2 36  1  0  0  0  0
  3 37  1  0  0  0  0
  3 38  1  0  0  0  0
  5 39  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 18 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 29 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0004117

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C([H])C(=C2C(=O)C([H])=C(OC2=C1C(=O)C1=C(O[H])C([H])=C([H])C([H])=C1O[H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C(=O)O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H18O9/c1-2-4-11-9-15(25)17-10(8-16(26)27)7-12(22(29)30)18(21(17)31-11)20(28)19-13(23)5-3-6-14(19)24/h3,5-7,9,23-24H,2,4,8H2,1H3,(H,26,27)(H,29,30)

> <INCHI_KEY>
UOWFIGRXUGGISU-UHFFFAOYSA-N

> <FORMULA>
C22H18O9

> <MOLECULAR_WEIGHT>
426.377

> <EXACT_MASS>
426.09508216

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
42.34114797001951

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(carboxymethyl)-8-(2,6-dihydroxybenzoyl)-4-oxo-2-propyl-4H-chromene-7-carboxylic acid

> <ALOGPS_LOGP>
2.69

> <JCHEM_LOGP>
4.286197920666667

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.274858813325934

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4626975299562885

> <JCHEM_PKA_STRONGEST_BASIC>
-5.384837821483354

> <JCHEM_POLAR_SURFACE_AREA>
158.42999999999998

> <JCHEM_REFRACTIVITY>
109.3333

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(carboxymethyl)-8-(2,6-dihydroxybenzoyl)-4-oxo-2-propylchromene-7-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 49 51  0  0  0  0  0  0  0  0999 V2000
   -4.1744   -4.3855    0.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9434   -2.9045    0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -2.6549    0.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1989   -1.2061    0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1319   -0.2525    0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7370    1.0660    0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5883    1.9546   -0.1077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4115    1.3601    0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9824    2.6540   -0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9303    3.7132   -0.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6555    4.4161    0.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4014    4.3305    1.7156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7360    5.2621    0.1403 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3906    2.8577   -0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3319    1.8291    0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6965    2.2493    0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6556    1.6043    0.4968 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0006    3.5614   -0.3276 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8899    0.5699    0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6912   -0.6286    0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0064   -1.7538    0.0773 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0749   -0.9068   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4735   -1.1091   -1.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5121   -0.7998   -2.3288 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7166   -1.5694   -1.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6310   -1.8629   -0.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2878   -1.6790    0.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0223   -1.2071    0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418   -1.0215    2.2466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5061    0.3699    0.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9460   -0.8603    0.4857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1449   -4.6716   -0.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3291   -4.8181   -0.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0020   -4.7536    1.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0327   -2.5130   -0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6428   -2.4003    0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8614   -3.3334    0.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4320   -2.9214    1.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1678   -0.4974    0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2731    4.5064   -1.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5638    3.4139   -1.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5593    4.8330   -0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7118    3.8680   -0.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5744    4.2792    0.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6367   -0.8722   -3.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9683   -1.7062   -2.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6279   -2.2312   -1.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0246   -1.9114    1.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2860   -1.2672    2.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  9 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 19 30  2  0
 30 31  1  0
 31  4  1  0
 30  8  1  0
 28 22  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  5 39  1  0
 10 40  1  0
 10 41  1  0
 13 42  1  0
 14 43  1  0
 18 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
 29 49  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      -4.174  -4.386   0.352  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.943  -2.905   0.295  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.501  -2.655   0.741  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.199  -1.206   0.508  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.132  -0.253   0.314  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.737   1.066   0.083  0.00  0.00           C+0
HETATM    7  O   UNK     0      -3.588   1.955  -0.108  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.412   1.360   0.063  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.982   2.654  -0.181  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.930   3.713  -0.551  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.656   4.416   0.477  0.00  0.00           C+0
HETATM   12  O   UNK     0      -2.401   4.330   1.716  0.00  0.00           O+0
HETATM   13  O   UNK     0      -3.736   5.262   0.140  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.391   2.858  -0.179  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.332   1.829   0.044  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.696   2.249   0.107  0.00  0.00           C+0
HETATM   17  O   UNK     0       3.656   1.604   0.497  0.00  0.00           O+0
HETATM   18  O   UNK     0       3.001   3.561  -0.328  0.00  0.00           O+0
HETATM   19  C   UNK     0       0.890   0.570   0.268  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.691  -0.629   0.118  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.006  -1.754   0.077  0.00  0.00           O+0
HETATM   22  C   UNK     0       3.075  -0.907  -0.030  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.474  -1.109  -1.387  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.512  -0.800  -2.329  0.00  0.00           O+0
HETATM   25  C   UNK     0       4.717  -1.569  -1.722  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.631  -1.863  -0.743  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.288  -1.679   0.577  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.022  -1.207   0.893  0.00  0.00           C+0
HETATM   29  O   UNK     0       3.642  -1.022   2.247  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.506   0.370   0.273  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.946  -0.860   0.486  0.00  0.00           O+0
HETATM   32  H   UNK     0      -5.145  -4.672  -0.113  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.329  -4.818  -0.288  0.00  0.00           H+0
HETATM   34  H   UNK     0      -4.002  -4.754   1.357  0.00  0.00           H+0
HETATM   35  H   UNK     0      -4.033  -2.513  -0.733  0.00  0.00           H+0
HETATM   36  H   UNK     0      -4.643  -2.400   0.995  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.861  -3.333   0.171  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.432  -2.921   1.812  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.168  -0.497   0.326  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.273   4.506  -1.060  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.564   3.414  -1.436  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.559   4.833  -0.327  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.712   3.868  -0.373  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.574   4.279   0.228  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.637  -0.872  -3.302  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.968  -1.706  -2.771  0.00  0.00           H+0
HETATM   47  H   UNK     0       6.628  -2.231  -1.045  0.00  0.00           H+0
HETATM   48  H   UNK     0       6.025  -1.911   1.326  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.286  -1.267   2.993  0.00  0.00           H+0
CONECT    1    2   32   33   34                                             
CONECT    2    1    3   35   36                                             
CONECT    3    2    4   37   38                                             
CONECT    4    3    5   31                                                  
CONECT    5    4    6   39                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   30                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11   40   41                                             
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   42                                                       
CONECT   14    9   15   43                                                  
CONECT   15   14   16   19                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   44                                                       
CONECT   19   15   20   30                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   28                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   45                                                       
CONECT   25   23   26   46                                                  
CONECT   26   25   27   47                                                  
CONECT   27   26   28   48                                                  
CONECT   28   27   29   22                                                  
CONECT   29   28   49                                                       
CONECT   30   19   31    8                                                  
CONECT   31   30    4                                                       
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    2                                                            
CONECT   36    2                                                            
CONECT   37    3                                                            
CONECT   38    3                                                            
CONECT   39    5                                                            
CONECT   40   10                                                            
CONECT   41   10                                                            
CONECT   42   13                                                            
CONECT   43   14                                                            
CONECT   44   18                                                            
CONECT   45   24                                                            
CONECT   46   25                                                            
CONECT   47   26                                                            
CONECT   48   27                                                            
CONECT   49   29                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  102    0
END

RDKit          3D

49 51  0  0  0  0  0  0  0  0999 V2000
   -4.1744   -4.3855    0.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9434   -2.9045    0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -2.6549    0.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1989   -1.2061    0.5078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1319   -0.2525    0.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7370    1.0660    0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5883    1.9546   -0.1077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4115    1.3601    0.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9824    2.6540   -0.1809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9303    3.7132   -0.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6555    4.4161    0.4774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4014    4.3305    1.7156 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7360    5.2621    0.1403 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3906    2.8577   -0.1790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3319    1.8291    0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6965    2.2493    0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6556    1.6043    0.4968 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0006    3.5614   -0.3276 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8899    0.5699    0.2684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6912   -0.6286    0.1181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0064   -1.7538    0.0773 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0749   -0.9068   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4735   -1.1091   -1.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5121   -0.7998   -2.3288 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7166   -1.5694   -1.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6310   -1.8629   -0.7427 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2878   -1.6790    0.5770 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0223   -1.2071    0.8926 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6418   -1.0215    2.2466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5061    0.3699    0.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9460   -0.8603    0.4857 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1449   -4.6716   -0.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3291   -4.8181   -0.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0020   -4.7536    1.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0327   -2.5130   -0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6428   -2.4003    0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8614   -3.3334    0.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4320   -2.9214    1.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1678   -0.4974    0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2731    4.5064   -1.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5638    3.4139   -1.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5593    4.8330   -0.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7118    3.8680   -0.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5744    4.2792    0.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6367   -0.8722   -3.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9683   -1.7062   -2.7705 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6279   -2.2312   -1.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0246   -1.9114    1.3260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2860   -1.2672    2.9925 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
  9 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 15 19  1  0
 19 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 19 30  2  0
 30 31  1  0
 31  4  1  0
 30  8  1  0
 28 22  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  2 35  1  0
  2 36  1  0
  3 37  1  0
  3 38  1  0
  5 39  1  0
 10 40  1  0
 10 41  1  0
 13 42  1  0
 14 43  1  0
 18 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
 27 48  1  0
 29 49  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
5-(Carboxymethyl)-8-(2,6-dihydroxybenzoyl)-4-oxo-2-propyl-4H-chromene-7-carboxylate	Generator

Chemical Formula

C₂₂H₁₈O₉

Average Mass

426.3770 Da

Monoisotopic Mass

426.09508 Da

IUPAC Name

5-(carboxymethyl)-8-(2,6-dihydroxybenzoyl)-4-oxo-2-propyl-4H-chromene-7-carboxylic acid

Traditional Name

5-(carboxymethyl)-8-(2,6-dihydroxybenzoyl)-4-oxo-2-propylchromene-7-carboxylic acid

CAS Registry Number

Not Available

SMILES

CCCC1=CC(=O)C2=C(CC(O)=O)C=C(C(O)=O)C(C(=O)C3=C(O)C=CC=C3O)=C2O1

InChI Identifier

InChI=1S/C22H18O9/c1-2-4-11-9-15(25)17-10(8-16(26)27)7-12(22(29)30)18(21(17)31-11)20(28)19-13(23)5-3-6-14(19)24/h3,5-7,9,23-24H,2,4,8H2,1H3,(H,26,27)(H,29,30)

InChI Key

UOWFIGRXUGGISU-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
Microbispora	NPAtlas	11918068
Microbispora rosea	LOTUS Database	35616633

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
Chromone
Benzopyran
1-benzopyran
Benzoyl
Aryl ketone
Resorcinol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Pyranone
Phenol
Pyran
Heteroaromatic compound
Vinylogous acid
Ketone
Carboxylic acid derivative
Carboxylic acid
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organooxygen 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	2.69	ALOGPS
logP	4.29	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	2.46	ChemAxon
pKa (Strongest Basic)	-5.4	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	158.43 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	109.33 m³·mol⁻¹	ChemAxon
Polarizability	42.34 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA002298

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9179631

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11004439

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for HMP-M3 (NP0004117)

MOL for NP0004117 (HMP-M3)

3D MOL for NP0004117 (HMP-M3)

3D SDF for NP0004117 (HMP-M3)

3D-SDF for NP0004117 (HMP-M3)

PDB for NP0004117 (HMP-M3)

3D PDB for NP0004117 (HMP-M3)

SMILES for NP0004117 (HMP-M3)

INCHI for NP0004117 (HMP-M3)

Structure for NP0004117 (HMP-M3)

3D Structure for NP0004117 (HMP-M3)