NP-MRD: Showing NP-Card for cetraric acid (NP0167761)

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Record Information

Version

2.0

Created at

2022-09-03 03:25:36 UTC

Updated at

2022-09-03 03:25:36 UTC

NP-MRD ID

NP0167761

Secondary Accession Numbers

None

Natural Product Identification

Common Name

cetraric acid

Description

Cetraric acid, also known as cetrarate, belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone). cetraric acid is found in Cetraria islandica. Cetraric acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231520062D          

 29 31  0  0  0  0            999 V2000
   -0.9213   -4.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1329   -3.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0506   -2.9710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8390   -2.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0226   -1.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4178   -1.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3705   -1.6055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6014   -0.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034    0.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1802    0.8075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7917   -0.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897   -0.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5733    0.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9945   -0.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378   -0.5180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4811   -0.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0859   -0.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023    0.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1139    0.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8742   -0.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4790    0.0031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0578   -1.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4530   -1.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6366   -2.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6647   -1.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1503   -2.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083   -3.0686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3253   -2.3253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8109   -1.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  8 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
  5 29  1  0  0  0  0
 14 29  2  0  0  0  0
M  END

     RDKit          3D

 47 49  0  0  0  0  0  0  0  0999 V2000
   -5.2025    2.4438    0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6411    2.3854    0.5514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1859    1.5473   -0.2351 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7209    0.7006   -1.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8714   -0.3325   -0.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2720   -1.6385   -0.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4966   -2.0335   -0.7950 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4433   -2.6228    0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8937   -4.0168    0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2274   -4.9477    0.6220 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1433   -4.3232   -0.3443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2468   -2.2322    0.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5636   -3.2440    1.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2527   -0.9521    0.6869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6095    0.0436    0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3532    1.4324    0.0876 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9031    2.0447    0.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9841    3.2460    0.5096 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1730    1.3631    0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    2.2090   -0.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7129    3.5863   -0.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2779    1.6444   -0.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6114    0.3343   -0.4944 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8697   -0.1150   -0.8395 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6976   -0.4494    0.1736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1160   -1.8468    0.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4016   -2.6225    1.0424 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4762    0.0510    0.4912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5751   -0.7858    1.1859 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6188    1.7517    1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5322    2.1257   -0.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5504    3.4571    0.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4774    2.0675    1.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3118    3.4440    0.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8705    1.2462   -1.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2348    0.1959   -1.8882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1719   -1.3235   -1.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2365   -4.2655   -1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2144   -2.7593    2.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2225   -3.7413    2.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0419   -3.9798    0.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    4.3270   -0.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8643    3.7539   -1.5307 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5542    3.9150   -1.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0432    2.2033   -1.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1591   -1.0642   -0.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0407   -2.2228    0.0540 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  1  0
  5  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 11  1  0
  9 10  2  0
  8 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  1  0
 26 27  2  0
 25 28  2  0
 28 29  1  0
 15  5  1  0
 28 19  1  0
 29 14  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  4 35  1  0
  4 36  1  0
  7 37  1  0
 11 38  1  0
 13 39  1  0
 13 40  1  0
 13 41  1  0
 21 42  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
 24 46  1  0
 26 47  1  0
M  END


  Mrv1533004231520062D          

 29 31  0  0  0  0            999 V2000
   -0.9213   -4.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1329   -3.7753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0506   -2.9710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8390   -2.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0226   -1.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4178   -1.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3705   -1.6055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6014   -0.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0034    0.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1802    0.8075    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7917   -0.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3897   -0.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5733    0.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9945   -0.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7378   -0.5180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4811   -0.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0859   -0.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023    0.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1139    0.7327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8742   -0.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4790    0.0031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0578   -1.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4530   -1.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6366   -2.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6647   -1.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1503   -2.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5083   -3.0686    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3253   -2.3253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8109   -1.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  8 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 17 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 16 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
  5 29  1  0  0  0  0
 14 29  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0167761

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCOCC1=C(O)C(C(O)=O)=C(C)C2=C1OC(=O)C1=C(C)C=C(O)C(C=O)=C1O2

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O9/c1-4-27-7-11-15(23)14(19(24)25)9(3)16-18(11)29-20(26)13-8(2)5-12(22)10(6-21)17(13)28-16/h5-6,22-23H,4,7H2,1-3H3,(H,24,25)

> <INCHI_KEY>
SPLUKWYWJOQKMJ-UHFFFAOYSA-N

> <FORMULA>
C20H18O9

> <MOLECULAR_WEIGHT>
402.355

> <EXACT_MASS>
402.09508216

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
39.719353865586726

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-(ethoxymethyl)-15-formyl-6,14-dihydroxy-4,12-dimethyl-10-oxo-2,9-dioxatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylic acid

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
4.284104674666667

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.26228985550017

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5512248826910513

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648379599765367

> <JCHEM_POLAR_SURFACE_AREA>
139.59

> <JCHEM_REFRACTIVITY>
102.24379999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cetraric acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0      -1.720  -7.501   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.248  -7.047   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       0.095  -5.546   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.566  -5.092   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.909  -3.590   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.780  -2.543   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.692  -2.997   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.123  -1.042   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.006   0.006   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       0.336   1.507   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -1.478  -0.448   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.594  -0.588   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.937   0.914   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.723  -1.635   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.111  -0.967   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       6.498  -1.635   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.627  -0.588   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.284   0.914   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.813   1.368   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       9.099  -1.042   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      10.227   0.006   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       9.441  -2.543   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.312  -3.590   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.655  -5.092   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       6.841  -3.137   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.881  -4.341   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.549  -5.728   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       4.341  -4.341   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.380  -3.137   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   29                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   12                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    8   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   29                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   25                                                  
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   17   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   16   26                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28    5   14                                                  
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

View in JSmol

Synonyms

Value	Source
Cetrarate	Generator
7-(Ethoxymethyl)-15-formyl-6,14-dihydroxy-4,12-dimethyl-10-oxo-2,9-dioxatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3(8),4,6,12,14-hexaene-5-carboxylate	Generator

Chemical Formula

C₂₀H₁₈O₉

Average Mass

402.3550 Da

Monoisotopic Mass

402.09508 Da

IUPAC Name

7-(ethoxymethyl)-15-formyl-6,14-dihydroxy-4,12-dimethyl-10-oxo-2,9-dioxatricyclo[9.4.0.0³,⁸]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylic acid

Traditional Name

cetraric acid

CAS Registry Number

Not Available

SMILES

CCOCC1=C(O)C(C(O)=O)=C(C)C2=C1OC(=O)C1=C(C)C=C(O)C(C=O)=C1O2

InChI Identifier

InChI=1S/C20H18O9/c1-4-27-7-11-15(23)14(19(24)25)9(3)16-18(11)29-20(26)13-8(2)5-12(22)10(6-21)17(13)28-16/h5-6,22-23H,4,7H2,1-3H3,(H,24,25)

InChI Key

SPLUKWYWJOQKMJ-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Cetraria islandica	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Depsides and depsidones

Sub Class

Not Available

Direct Parent

Depsides and depsidones

Alternative Parents

Substituents

Depsidone
Diaryl ether
Hydroxybenzoic acid
Salicylic acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Aryl-aldehyde
Dioxepine
1,4-dioxepine
Benzenoid
Dicarboxylic acid or derivatives
Vinylogous acid
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Oxacycle
Carboxylic acid
Organoheterocyclic compound
Dialkyl ether
Ether
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Aldehyde
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	3.27	ALOGPS
logP	4.28	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	2.55	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	139.59 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	102.24 m³·mol⁻¹	ChemAxon
Polarizability	39.72 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	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5464155

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for cetraric acid (NP0167761)

MOL for NP0167761 (cetraric acid)

3D MOL for NP0167761 (cetraric acid)

3D SDF for NP0167761 (cetraric acid)

3D-SDF for NP0167761 (cetraric acid)

PDB for NP0167761 (cetraric acid)

3D PDB for NP0167761 (cetraric acid)

SMILES for NP0167761 (cetraric acid)

INCHI for NP0167761 (cetraric acid)

Structure for NP0167761 (cetraric acid)

3D Structure for NP0167761 (cetraric acid)