NP-MRD: Showing NP-Card for fumarprotocetraric acid triethylamine salt (NP0030289)

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Record Information

Version

2.0

Created at

2021-06-19 21:41:15 UTC

Updated at

2021-06-29 23:58:10 UTC

NP-MRD ID

NP0030289

Secondary Accession Numbers

None

Natural Product Identification

Common Name

fumarprotocetraric acid triethylamine salt

Provided By

JEOL Database JEOL Logo

Description

fumarprotocetraric acid triethylamine salt is found in Cladonia furcata. fumarprotocetraric acid triethylamine salt was first documented in 2003 (Su, B. -N., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123413D          

 48 50  0  0  0  0            999 V2000
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M  CHG  2  24  -1  30  -1
M  END

     RDKit          3D

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M  CHG  2  24  -1  30  -1
M  END


  Mrv1652306192123413D          

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 10 11  1  0  0  0  0
 28 30  1  0  0  0  0
 25 15  2  0  0  0  0
 28 29  2  0  0  0  0
 15 14  1  0  0  0  0
 25 26  1  0  0  0  0
  3  4  2  0  0  0  0
 18 19  2  0  0  0  0
 15 16  1  0  0  0  0
 22 23  2  0  0  0  0
  3 38  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  5 39  1  0  0  0  0
 32 46  1  0  0  0  0
 32 47  1  0  0  0  0
 32 48  1  0  0  0  0
 26 45  1  0  0  0  0
M  CHG  2  24  -1  30  -1
M  END
> <DATABASE_ID>
NP0030289

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(=C2C(OC3=C(OC2=O)C(=C(O[H])C(C([O-])=O)=C3C([H])([H])[H])C([H])([H])OC(=O)C(\[H])=C(/[H])C([O-])=O)=C1C([H])=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H16O12/c1-8-5-12(24)10(6-23)19-15(8)22(31)34-20-11(7-32-14(27)4-3-13(25)26)17(28)16(21(29)30)9(2)18(20)33-19/h3-6,24,28H,7H2,1-2H3,(H,25,26)(H,29,30)/p-2/b4-3+

> <INCHI_KEY>
VEGGRTFDFMUBPD-ONEGZZNKSA-L

> <FORMULA>
C22H14O12

> <MOLECULAR_WEIGHT>
470.343

> <EXACT_MASS>
470.049623051

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
42.633997650157156

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
-2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-({[(2E)-3-carboxyprop-2-enoyl]oxy}methyl)-15-formyl-6,14-dihydroxy-4,12-dimethyl-10-oxo-2,9-dioxatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylate

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
4.1410603429999995

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.947189335457716

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.121064228128682

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8106732989674046

> <JCHEM_POLAR_SURFACE_AREA>
199.61999999999998

> <JCHEM_REFRACTIVITY>
135.533

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-({[(2E)-3-carboxyprop-2-enoyl]oxy}methyl)-15-formyl-6,14-dihydroxy-4,12-dimethyl-10-oxo-2,9-dioxatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 48 50  0  0  0  0  0  0  0  0999 V2000
   -1.1965   -0.6645    4.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7350   -1.2214    3.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1113   -1.1489    3.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6448   -1.6909    1.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0061   -1.6028    1.7702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8140   -2.2961    0.9544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4077   -2.9005   -0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6250   -2.8907   -0.4290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4317   -2.3493    1.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9073   -1.8499    2.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5126   -2.0907    2.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8628   -2.6686    3.6963 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4077   -1.5760    1.7547 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1384   -1.2515    0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9147   -0.2360   -0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8033    0.6276    0.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0008    1.1857    1.7422 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7062    1.7284    2.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9200    1.8388    2.8295 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7382    2.1372    3.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1297    2.6052    4.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1098    2.9730    6.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6081    3.5339    7.0795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0918    2.6711    5.8185 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.8398   -0.0724   -1.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6404    0.9000   -2.1186 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0128   -0.8833   -2.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9714   -0.6120   -3.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014   -1.0577   -4.5691 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9337    0.0914   -4.3434 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.2476   -1.9129   -1.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5539   -2.8846   -2.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2587   -2.0292   -0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5984   -2.9314    0.2393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0837   -1.4663    5.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8719    0.0921    5.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2305   -0.1758    4.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7765   -0.6772    3.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2470   -2.0065    0.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7377   -3.3830   -0.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6109    0.0069    1.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2437    1.4574    0.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6854    2.0212    3.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1800    2.7262    5.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5553    0.7985   -3.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0213   -3.2320   -3.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7858   -3.7963   -2.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4940   -2.4298   -2.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 34  1  0
 16 17  1  0
 10  2  2  0
 17 18  1  0
 11 13  1  0
 18 20  1  0
 34 33  1  0
 20 21  2  0
 13 14  1  0
 21 22  1  0
  2  3  1  0
 22 24  1  0
  2  1  1  0
 14 33  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
 33 31  1  0
  7  8  2  0
  9 10  1  0
  7 40  1  0
 31 27  2  0
 11 12  2  0
  6  9  2  0
 31 32  1  0
 27 25  1  0
 27 28  1  0
 10 11  1  0
 28 30  1  0
 25 15  2  0
 28 29  2  0
 15 14  1  0
 25 26  1  0
  3  4  2  0
 18 19  2  0
 15 16  1  0
 22 23  2  0
  3 38  1  0
 16 41  1  0
 16 42  1  0
 20 43  1  0
 21 44  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  5 39  1  0
 32 46  1  0
 32 47  1  0
 32 48  1  0
 26 45  1  0
M  CHG  2  24  -1  30  -1
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      -1.196  -0.665   4.620  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.735  -1.221   3.328  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.111  -1.149   3.076  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.645  -1.691   1.909  0.00  0.00           C+0
HETATM    5  O   UNK     0      -5.006  -1.603   1.770  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.814  -2.296   0.954  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.408  -2.901  -0.253  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.625  -2.891  -0.429  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.432  -2.349   1.175  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.907  -1.850   2.375  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.513  -2.091   2.675  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.863  -2.669   3.696  0.00  0.00           O+0
HETATM   13  O   UNK     0       1.408  -1.576   1.755  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.138  -1.252   0.396  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.915  -0.236  -0.173  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.803   0.628   0.690  0.00  0.00           C+0
HETATM   17  O   UNK     0       2.001   1.186   1.742  0.00  0.00           O+0
HETATM   18  C   UNK     0       2.706   1.728   2.764  0.00  0.00           C+0
HETATM   19  O   UNK     0       3.920   1.839   2.829  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.738   2.137   3.801  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.130   2.605   4.995  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.110   2.973   6.063  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.608   3.534   7.080  0.00  0.00           O+0
HETATM   24  O   UNK     0      -0.092   2.671   5.819  0.00  0.00           O-1
HETATM   25  C   UNK     0       1.840  -0.072  -1.562  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.640   0.900  -2.119  0.00  0.00           O+0
HETATM   27  C   UNK     0       1.013  -0.883  -2.385  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.971  -0.612  -3.885  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.001  -1.058  -4.569  0.00  0.00           O+0
HETATM   30  O   UNK     0       1.934   0.091  -4.343  0.00  0.00           O-1
HETATM   31  C   UNK     0       0.248  -1.913  -1.769  0.00  0.00           C+0
HETATM   32  C   UNK     0      -0.554  -2.885  -2.596  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.259  -2.029  -0.365  0.00  0.00           C+0
HETATM   34  O   UNK     0      -0.598  -2.931   0.239  0.00  0.00           O+0
HETATM   35  H   UNK     0      -1.084  -1.466   5.356  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.872   0.092   5.033  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.231  -0.176   4.465  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.777  -0.677   3.797  0.00  0.00           H+0
HETATM   39  H   UNK     0      -5.247  -2.006   0.906  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.738  -3.383  -0.976  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.611   0.007   1.098  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.244   1.457   0.128  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.685   2.021   3.566  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.180   2.726   5.238  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.555   0.799  -3.107  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.021  -3.232  -3.460  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.786  -3.796  -2.037  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.494  -2.430  -2.921  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2   10    3    1                                                  
CONECT    3    2    4   38                                                  
CONECT    4    5    6    3                                                  
CONECT    5    4   39                                                       
CONECT    6    4    7    9                                                  
CONECT    7    6    8   40                                                  
CONECT    8    7                                                            
CONECT    9   34   10    6                                                  
CONECT   10    2    9   11                                                  
CONECT   11   13   12   10                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   33   15                                                  
CONECT   15   25   14   16                                                  
CONECT   16   17   15   41   42                                             
CONECT   17   16   18                                                       
CONECT   18   17   20   19                                                  
CONECT   19   18                                                            
CONECT   20   18   21   43                                                  
CONECT   21   20   22   44                                                  
CONECT   22   21   24   23                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   27   15   26                                                  
CONECT   26   25   45                                                       
CONECT   27   31   25   28                                                  
CONECT   28   27   30   29                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   33   27   32                                                  
CONECT   32   31   46   47   48                                             
CONECT   33   34   14   31                                                  
CONECT   34    9   33                                                       
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    3                                                            
CONECT   39    5                                                            
CONECT   40    7                                                            
CONECT   41   16                                                            
CONECT   42   16                                                            
CONECT   43   20                                                            
CONECT   44   21                                                            
CONECT   45   26                                                            
CONECT   46   32                                                            
CONECT   47   32                                                            
CONECT   48   32                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  100    0
END

RDKit          3D

48 50  0  0  0  0  0  0  0  0999 V2000
   -1.1965   -0.6645    4.6195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7350   -1.2214    3.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1113   -1.1489    3.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6448   -1.6909    1.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0061   -1.6028    1.7702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8140   -2.2961    0.9544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4077   -2.9005   -0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6250   -2.8907   -0.4290 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4317   -2.3493    1.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9073   -1.8499    2.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5126   -2.0907    2.6753 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8628   -2.6686    3.6963 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4077   -1.5760    1.7547 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1384   -1.2515    0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9147   -0.2360   -0.1725 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8033    0.6276    0.6895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0008    1.1857    1.7422 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7062    1.7284    2.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9200    1.8388    2.8295 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7382    2.1372    3.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1297    2.6052    4.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1098    2.9730    6.0629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6081    3.5339    7.0795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0918    2.6711    5.8185 O   0  0  0  0  0  1  0  0  0  0  0  0
    1.8398   -0.0724   -1.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6404    0.9000   -2.1186 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0128   -0.8833   -2.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9714   -0.6120   -3.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014   -1.0577   -4.5691 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9337    0.0914   -4.3434 O   0  0  0  0  0  1  0  0  0  0  0  0
    0.2476   -1.9129   -1.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5539   -2.8846   -2.5960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2587   -2.0292   -0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5984   -2.9314    0.2393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0837   -1.4663    5.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8719    0.0921    5.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2305   -0.1758    4.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7765   -0.6772    3.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2470   -2.0065    0.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7377   -3.3830   -0.9762 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6109    0.0069    1.0976 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2437    1.4574    0.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6854    2.0212    3.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1800    2.7262    5.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5553    0.7985   -3.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0213   -3.2320   -3.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7858   -3.7963   -2.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4940   -2.4298   -2.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
  9 34  1  0
 16 17  1  0
 10  2  2  0
 17 18  1  0
 11 13  1  0
 18 20  1  0
 34 33  1  0
 20 21  2  0
 13 14  1  0
 21 22  1  0
  2  3  1  0
 22 24  1  0
  2  1  1  0
 14 33  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
 33 31  1  0
  7  8  2  0
  9 10  1  0
  7 40  1  0
 31 27  2  0
 11 12  2  0
  6  9  2  0
 31 32  1  0
 27 25  1  0
 27 28  1  0
 10 11  1  0
 28 30  1  0
 25 15  2  0
 28 29  2  0
 15 14  1  0
 25 26  1  0
  3  4  2  0
 18 19  2  0
 15 16  1  0
 22 23  2  0
  3 38  1  0
 16 41  1  0
 16 42  1  0
 20 43  1  0
 21 44  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  5 39  1  0
 32 46  1  0
 32 47  1  0
 32 48  1  0
 26 45  1  0
M  CHG  2  24  -1  30  -1
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₁₄O₁₂

Average Mass

470.3430 Da

Monoisotopic Mass

470.04962 Da

IUPAC Name

7-({[(2E)-3-carboxyprop-2-enoyl]oxy}methyl)-15-formyl-6,14-dihydroxy-4,12-dimethyl-10-oxo-2,9-dioxatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylate

Traditional Name

7-({[(2E)-3-carboxyprop-2-enoyl]oxy}methyl)-15-formyl-6,14-dihydroxy-4,12-dimethyl-10-oxo-2,9-dioxatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylate

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(=C2C(OC3=C(OC2=O)C(=C(O[H])C(C([O-])=O)=C3C([H])([H])[H])C([H])([H])OC(=O)C(\[H])=C(/[H])C([O-])=O)=C1C([H])=O)C([H])([H])[H]

InChI Identifier

InChI=1S/C22H16O12/c1-8-5-12(24)10(6-23)19-15(8)22(31)34-20-11(7-32-14(27)4-3-13(25)26)17(28)16(21(29)30)9(2)18(20)33-19/h3-6,24,28H,7H2,1-2H3,(H,25,26)(H,29,30)/p-2/b4-3+

InChI Key

VEGGRTFDFMUBPD-ONEGZZNKSA-L

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6 + CDCl₃ (3 : 1) + a drop of triethyl amine, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6 + CDCl₃ (3 : 1) + a drop of triethyl amine, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6 + CDCl₃ (3 : 1) + a drop of triethyl amine, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6 + CDCl₃ (3 : 1) + a drop of triethyl amine, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6 + CDCl₃ (3 : 1) + a drop of triethyl amine, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6 + CDCl₃ (3 : 1) + a drop of triethyl amine, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6 + CDCl₃ (3 : 1) + a drop of triethyl amine, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6 + CDCl₃ (3 : 1) + a drop of triethyl amine, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6 + CDCl₃ (3 : 1) + a drop of triethyl amine, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6 + CDCl₃ (3 : 1) + a drop of triethyl amine, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6 + CDCl₃ (3 : 1) + a drop of triethyl amine, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6 + CDCl₃ (3 : 1) + a drop of triethyl amine, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6 + CDCl₃ (3 : 1) + a drop of triethyl amine, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6 + CDCl₃ (3 : 1) + a drop of triethyl amine, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6 + CDCl₃ (3 : 1) + a drop of triethyl amine, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6 + CDCl₃ (3 : 1) + a drop of triethyl amine, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6 + CDCl₃ (3 : 1) + a drop of triethyl amine, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6 + CDCl₃ (3 : 1) + a drop of triethyl amine, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6 + CDCl₃ (3 : 1) + a drop of triethyl amine, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-d6 + CDCl₃ (3 : 1) + a drop of triethyl amine, 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
Cladonia furcata	JEOL database	Su, B. -N., et al, Magn. Reson. Chem. 41, 391 (2003)

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	2.38	ALOGPS
logP	4.14	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	2.12	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	199.62 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	135.53 m³·mol⁻¹	ChemAxon
Polarizability	42.63 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Su, B. -N., et al. (2003). Su, B. -N., et al, Magn. Reson. Chem. 41, 391 (2003). Mag. Reson. Chem..

Showing NP-Card for fumarprotocetraric acid triethylamine salt (NP0030289)

MOL for NP0030289 ( fumarprotocetraric acid triethylamine salt)

3D MOL for NP0030289 ( fumarprotocetraric acid triethylamine salt)

3D SDF for NP0030289 ( fumarprotocetraric acid triethylamine salt)

3D-SDF for NP0030289 ( fumarprotocetraric acid triethylamine salt)

PDB for NP0030289 ( fumarprotocetraric acid triethylamine salt)

3D PDB for NP0030289 ( fumarprotocetraric acid triethylamine salt)

SMILES for NP0030289 ( fumarprotocetraric acid triethylamine salt)

INCHI for NP0030289 ( fumarprotocetraric acid triethylamine salt)

Structure for NP0030289 ( fumarprotocetraric acid triethylamine salt)

3D Structure for NP0030289 ( fumarprotocetraric acid triethylamine salt)