NP-MRD: Showing NP-Card for (S)-6,8-dihydroxy-3-(7-hydroxyhept-1-yl)isochroman-7-carboxylic acid (NP0012449)

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Record Information

Version

2.0

Created at

2021-01-05 21:49:35 UTC

Updated at

2021-07-15 17:11:47 UTC

NP-MRD ID

NP0012449

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(S)-6,8-dihydroxy-3-(7-hydroxyhept-1-yl)isochroman-7-carboxylic acid

Provided By

NPAtlas

Description

(S)-6,8-dihydroxy-3-(7-hydroxyhept-1-yl)isochroman-7-carboxylic acid is found in Penicillium and Penicillium corylophilum. Based on a literature review very few articles have been published on (3S)-6,8-dihydroxy-3-(7-hydroxyheptyl)-3,4-dihydro-1H-2-benzopyran-7-carboxylic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117083D          

 47 48  0  0  0  0            999 V2000
   -8.0383    0.0962   -0.1227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9982   -0.1027   -0.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0109    0.3287    1.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6175   -0.3813    0.0140 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9435    0.1491   -0.4473 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306242117083D          

 47 48  0  0  0  0            999 V2000
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 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0012449

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C(O[H])C([H])=C2C(=C1O[H])C([H])([H])O[C@@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])O[H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C17H24O6/c18-7-5-3-1-2-4-6-12-8-11-9-14(19)15(17(21)22)16(20)13(11)10-23-12/h9,12,18-20H,1-8,10H2,(H,21,22)/t12-/m0/s1

> <INCHI_KEY>
LAKJUFWBIQLBFF-LBPRGKRZSA-N

> <FORMULA>
C17H24O6

> <MOLECULAR_WEIGHT>
324.373

> <EXACT_MASS>
324.157288493

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
35.32566981063183

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-6,8-dihydroxy-3-(7-hydroxyheptyl)-3,4-dihydro-1H-2-benzopyran-7-carboxylic acid

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
3.964625451333333

> <ALOGPS_LOGS>
-3.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.600762000129933

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5919170489234755

> <JCHEM_PKA_STRONGEST_BASIC>
-1.989556972516417

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
86.02919999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-6,8-dihydroxy-3-(7-hydroxyheptyl)-3,4-dihydro-1H-2-benzopyran-7-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 47 48  0  0  0  0  0  0  0  0999 V2000
   -8.0383    0.0962   -0.1227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9982   -0.1027   -0.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1911   -0.4320   -2.1208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6445   -0.0272   -0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3642    0.2853    1.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3309    0.5546    1.9913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0109    0.3287    1.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9849    0.0742    0.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2623   -0.2406   -0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5695   -0.2869   -1.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8637   -0.6008   -2.4425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0998   -0.5069   -1.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2589   -1.3652   -0.9162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7102   -0.8390    0.2337 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6699   -0.3481   -0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4050    0.2527    1.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7832    0.7199    0.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6175   -0.3813    0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9435    0.1491   -0.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6749    0.7706    0.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0258    1.2641    0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6760    0.1160   -0.3192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5509    0.1256    0.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1231    0.2913   -2.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3052    0.5651    1.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8068    0.5787    2.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1971   -0.8009   -3.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6282    0.4635   -1.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3249   -1.0015   -2.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5497   -1.7256    0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    0.3558   -0.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201   -1.2661   -0.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8749    1.2064    1.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877   -0.3824    1.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2596    1.2383    1.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6845    1.4995   -0.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500   -1.1740    0.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1284   -0.8112   -0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8430    0.8750   -1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5353   -0.7410   -0.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1359    1.6436    1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8616    0.0529    1.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8591    2.0166   -0.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5967    1.7196    0.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7797   -0.4997    0.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5563   -0.0710    2.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2410    1.1833    0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 14 23  1  0
 10  4  1  0
 23  8  1  0
  3 24  1  0
  6 25  1  0
  7 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 14 30  1  1
 15 31  1  0
 15 32  1  0
 16 33  1  0
 16 34  1  0
 17 35  1  0
 17 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
 19 40  1  0
 20 41  1  0
 20 42  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 23 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  O   UNK     0      -8.038   0.096  -0.123  0.00  0.00           O+0
HETATM    2  C   UNK     0      -6.998  -0.103  -0.763  0.00  0.00           C+0
HETATM    3  O   UNK     0      -7.191  -0.432  -2.121  0.00  0.00           O+0
HETATM    4  C   UNK     0      -5.644  -0.027  -0.248  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.364   0.285   1.055  0.00  0.00           C+0
HETATM    6  O   UNK     0      -6.331   0.555   1.991  0.00  0.00           O+0
HETATM    7  C   UNK     0      -4.011   0.329   1.440  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.985   0.074   0.573  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.262  -0.241  -0.738  0.00  0.00           C+0
HETATM   10  C   UNK     0      -4.569  -0.287  -1.129  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.864  -0.601  -2.442  0.00  0.00           O+0
HETATM   12  C   UNK     0      -2.100  -0.507  -1.609  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.259  -1.365  -0.916  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.710  -0.839   0.234  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.670  -0.348  -0.105  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.405   0.253   1.032  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.783   0.720   0.555  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.618  -0.381   0.014  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.944   0.149  -0.447  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.675   0.771   0.712  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.026   1.264   0.176  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.676   0.116  -0.319  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.551   0.126   0.978  0.00  0.00           C+0
HETATM   24  H   UNK     0      -7.123   0.291  -2.823  0.00  0.00           H+0
HETATM   25  H   UNK     0      -7.305   0.565   1.882  0.00  0.00           H+0
HETATM   26  H   UNK     0      -3.807   0.579   2.479  0.00  0.00           H+0
HETATM   27  H   UNK     0      -4.197  -0.801  -3.158  0.00  0.00           H+0
HETATM   28  H   UNK     0      -1.628   0.464  -1.848  0.00  0.00           H+0
HETATM   29  H   UNK     0      -2.325  -1.002  -2.559  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.550  -1.726   0.921  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.698   0.356  -0.961  0.00  0.00           H+0
HETATM   32  H   UNK     0       1.220  -1.266  -0.472  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.875   1.206   1.325  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.488  -0.382   1.921  0.00  0.00           H+0
HETATM   35  H   UNK     0       3.260   1.238   1.429  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.684   1.500  -0.227  0.00  0.00           H+0
HETATM   37  H   UNK     0       3.850  -1.174   0.767  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.128  -0.811  -0.888  0.00  0.00           H+0
HETATM   39  H   UNK     0       4.843   0.875  -1.286  0.00  0.00           H+0
HETATM   40  H   UNK     0       5.535  -0.741  -0.775  0.00  0.00           H+0
HETATM   41  H   UNK     0       5.136   1.644   1.129  0.00  0.00           H+0
HETATM   42  H   UNK     0       5.862   0.053   1.523  0.00  0.00           H+0
HETATM   43  H   UNK     0       6.859   2.017  -0.602  0.00  0.00           H+0
HETATM   44  H   UNK     0       7.597   1.720   0.998  0.00  0.00           H+0
HETATM   45  H   UNK     0       7.780  -0.500   0.453  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.556  -0.071   2.091  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.241   1.183   0.882  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2   24                                                       
CONECT    4    2    5   10                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5   25                                                       
CONECT    7    5    8   26                                                  
CONECT    8    7    9   23                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9   11    4                                                  
CONECT   11   10   27                                                       
CONECT   12    9   13   28   29                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   23   30                                             
CONECT   15   14   16   31   32                                             
CONECT   16   15   17   33   34                                             
CONECT   17   16   18   35   36                                             
CONECT   18   17   19   37   38                                             
CONECT   19   18   20   39   40                                             
CONECT   20   19   21   41   42                                             
CONECT   21   20   22   43   44                                             
CONECT   22   21   45                                                       
CONECT   23   14    8   46   47                                             
CONECT   24    3                                                            
CONECT   25    6                                                            
CONECT   26    7                                                            
CONECT   27   11                                                            
CONECT   28   12                                                            
CONECT   29   12                                                            
CONECT   30   14                                                            
CONECT   31   15                                                            
CONECT   32   15                                                            
CONECT   33   16                                                            
CONECT   34   16                                                            
CONECT   35   17                                                            
CONECT   36   17                                                            
CONECT   37   18                                                            
CONECT   38   18                                                            
CONECT   39   19                                                            
CONECT   40   19                                                            
CONECT   41   20                                                            
CONECT   42   20                                                            
CONECT   43   21                                                            
CONECT   44   21                                                            
CONECT   45   22                                                            
CONECT   46   23                                                            
CONECT   47   23                                                            
MASTER        0    0    0    0    0    0    0    0   47    0   96    0
END

RDKit          3D

47 48  0  0  0  0  0  0  0  0999 V2000
   -8.0383    0.0962   -0.1227 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9982   -0.1027   -0.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1911   -0.4320   -2.1208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6445   -0.0272   -0.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3642    0.2853    1.0553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3309    0.5546    1.9913 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0109    0.3287    1.4402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9849    0.0742    0.5732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2623   -0.2406   -0.7378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5695   -0.2869   -1.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8637   -0.6008   -2.4425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0998   -0.5069   -1.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2589   -1.3652   -0.9162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7102   -0.8390    0.2337 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6699   -0.3481   -0.1054 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4050    0.2527    1.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7832    0.7199    0.5545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6175   -0.3813    0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9435    0.1491   -0.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6749    0.7706    0.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0258    1.2641    0.1763 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6760    0.1160   -0.3192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5509    0.1256    0.9780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1231    0.2913   -2.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3052    0.5651    1.8824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8068    0.5787    2.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1971   -0.8009   -3.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6282    0.4635   -1.8478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3249   -1.0015   -2.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5497   -1.7256    0.9207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976    0.3558   -0.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2201   -1.2661   -0.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8749    1.2064    1.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877   -0.3824    1.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2596    1.2383    1.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6845    1.4995   -0.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8500   -1.1740    0.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1284   -0.8112   -0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8430    0.8750   -1.2860 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5353   -0.7410   -0.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1359    1.6436    1.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8616    0.0529    1.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8591    2.0166   -0.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5967    1.7196    0.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7797   -0.4997    0.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5563   -0.0710    2.0913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2410    1.1833    0.8818 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 14 23  1  0
 10  4  1  0
 23  8  1  0
  3 24  1  0
  6 25  1  0
  7 26  1  0
 11 27  1  0
 12 28  1  0
 12 29  1  0
 14 30  1  1
 15 31  1  0
 15 32  1  0
 16 33  1  0
 16 34  1  0
 17 35  1  0
 17 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
 19 40  1  0
 20 41  1  0
 20 42  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
 23 46  1  0
 23 47  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(3S)-6,8-Dihydroxy-3-(7-hydroxyheptyl)-3,4-dihydro-1H-2-benzopyran-7-carboxylate	Generator

Chemical Formula

C₁₇H₂₄O₆

Average Mass

324.3730 Da

Monoisotopic Mass

324.15729 Da

IUPAC Name

(3S)-6,8-dihydroxy-3-(7-hydroxyheptyl)-3,4-dihydro-1H-2-benzopyran-7-carboxylic acid

Traditional Name

(3S)-6,8-dihydroxy-3-(7-hydroxyheptyl)-3,4-dihydro-1H-2-benzopyran-7-carboxylic acid

CAS Registry Number

Not Available

SMILES

OCCCCCCC[C@H]1CC2=CC(O)=C(C(O)=O)C(O)=C2CO1

InChI Identifier

InChI=1S/C17H24O6/c18-7-5-3-1-2-4-6-12-8-11-9-14(19)15(17(21)22)16(20)13(11)10-23-12/h9,12,18-20H,1-8,10H2,(H,21,22)/t12-/m0/s1

InChI Key

LAKJUFWBIQLBFF-LBPRGKRZSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

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
Penicillium	NPAtlas	24456578
Penicillium corylophilum	LOTUS Database	35616633

Chemical Taxonomy

Classification

Not classified

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	2.95	ALOGPS
logP	3.96	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	1.59	ChemAxon
pKa (Strongest Basic)	-2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.22 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	86.03 m³·mol⁻¹	ChemAxon
Polarizability	35.33 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA001323

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

31129559

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76328396

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for (S)-6,8-dihydroxy-3-(7-hydroxyhept-1-yl)isochroman-7-carboxylic acid (NP0012449)

MOL for NP0012449 ((S)-6,8-dihydroxy-3-(7-hydroxyhept-1-yl)isochroman-7-carboxylic acid)

3D MOL for NP0012449 ((S)-6,8-dihydroxy-3-(7-hydroxyhept-1-yl)isochroman-7-carboxylic acid)

3D SDF for NP0012449 ((S)-6,8-dihydroxy-3-(7-hydroxyhept-1-yl)isochroman-7-carboxylic acid)

3D-SDF for NP0012449 ((S)-6,8-dihydroxy-3-(7-hydroxyhept-1-yl)isochroman-7-carboxylic acid)

PDB for NP0012449 ((S)-6,8-dihydroxy-3-(7-hydroxyhept-1-yl)isochroman-7-carboxylic acid)

3D PDB for NP0012449 ((S)-6,8-dihydroxy-3-(7-hydroxyhept-1-yl)isochroman-7-carboxylic acid)

SMILES for NP0012449 ((S)-6,8-dihydroxy-3-(7-hydroxyhept-1-yl)isochroman-7-carboxylic acid)

INCHI for NP0012449 ((S)-6,8-dihydroxy-3-(7-hydroxyhept-1-yl)isochroman-7-carboxylic acid)

Structure for NP0012449 ((S)-6,8-dihydroxy-3-(7-hydroxyhept-1-yl)isochroman-7-carboxylic acid)

3D Structure for NP0012449 ((S)-6,8-dihydroxy-3-(7-hydroxyhept-1-yl)isochroman-7-carboxylic acid)