NP-MRD: Showing NP-Card for (2z)-3-[8-(2,4-dihydroxy-6-methylbenzoyloxy)-7-hydroxy-7-methyl-6-oxo-8h-isochromen-3-yl]prop-2-enoic acid (NP0251629)

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Record Information

Version

2.0

Created at

2022-09-07 14:52:49 UTC

Updated at

2022-09-07 14:52:49 UTC

NP-MRD ID

NP0251629

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2z)-3-[8-(2,4-dihydroxy-6-methylbenzoyloxy)-7-hydroxy-7-methyl-6-oxo-8h-isochromen-3-yl]prop-2-enoic acid

Description

(2z)-3-[8-(2,4-dihydroxy-6-methylbenzoyloxy)-7-hydroxy-7-methyl-6-oxo-8h-isochromen-3-yl]prop-2-enoic acid is found in Talaromyces funiculosus.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072216522D          

 30 32  0  0  0  0            999 V2000
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1100   -0.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2773    0.2871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  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
 17 23  2  0  0  0  0
 23 24  1  0  0  0  0
 14 24  1  0  0  0  0
 24 25  2  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
 13 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END

     RDKit          3D

 48 50  0  0  0  0  0  0  0  0999 V2000
   -1.6258   -1.9414    1.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9454   -1.2622    1.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0281   -1.5373    1.9601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2368   -0.9233    1.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3375   -1.1860    2.5494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3827   -0.0472    0.7014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3090    0.2213   -0.1122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5128    1.1324   -1.1598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0964   -0.3779    0.0966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9775   -0.0598   -0.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1125    0.7505   -1.7509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7362   -0.6414   -0.6248 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3446   -0.3414   -1.4807 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4414    0.3442   -0.7876 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    1.0813    0.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2979    1.7047    0.9233 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6182    1.6729    0.5388 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7317    2.3206    1.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6802    3.0564    2.2293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4748    3.3457    2.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3114    3.0045    2.7639 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6500    4.1800    4.0879 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9087    0.9459   -0.5676 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8051    0.2703   -1.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0947   -0.4580   -2.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0150   -1.1518   -3.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1034   -1.4501   -4.2297 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7669   -1.5316   -2.2955 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3080   -1.8278   -3.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0648   -2.6452   -1.5221 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7465   -2.5918    2.2758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8354   -1.1965    1.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3982   -2.5646    0.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9173   -2.2342    2.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2719   -1.8300    3.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3433    0.4429    0.5167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4156    1.5600   -1.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0501    0.4039   -2.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2357    1.1738    0.6992 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7470    2.1994    0.7390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6426    3.5102    2.6263 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1906    3.8205    4.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9238    0.8911   -0.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1122   -0.5217   -2.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8052   -0.8696   -3.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1272   -2.4622   -2.8830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1023   -2.2636   -4.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0195   -2.8430   -1.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 22  1  0
 20 21  2  0
 17 23  2  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 26 28  1  0
 28 29  1  0
 28 30  1  1
  9  2  1  0
 28 13  1  0
 24 14  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  5 35  1  0
  6 36  1  0
  8 37  1  0
 13 38  1  6
 15 39  1  0
 18 40  1  0
 19 41  1  0
 22 42  1  0
 23 43  1  0
 25 44  1  0
 29 45  1  0
 29 46  1  0
 29 47  1  0
 30 48  1  0
M  END


  Mrv1652309072216522D          

 30 32  0  0  0  0            999 V2000
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1100   -0.3837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2773    0.2871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  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
 17 23  2  0  0  0  0
 23 24  1  0  0  0  0
 14 24  1  0  0  0  0
 24 25  2  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
 13 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0251629

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC(O)=CC(O)=C1C(=O)OC1C2=COC(\C=C/C(O)=O)=CC2=CC(=O)C1(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C21H18O9/c1-10-5-12(22)8-15(23)18(10)20(27)30-19-14-9-29-13(3-4-17(25)26)6-11(14)7-16(24)21(19,2)28/h3-9,19,22-23,28H,1-2H3,(H,25,26)/b4-3-

> <INCHI_KEY>
KEFMWOFGFUZREC-ARJAWSKDSA-N

> <FORMULA>
C21H18O9

> <MOLECULAR_WEIGHT>
414.366

> <EXACT_MASS>
414.09508216

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
39.74514327571454

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-3-[8-(2,4-dihydroxy-6-methylbenzoyloxy)-7-hydroxy-7-methyl-6-oxo-7,8-dihydro-6H-isochromen-3-yl]prop-2-enoic acid

> <JCHEM_LOGP>
2.296827426

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.692789700882203

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9010731984429943

> <JCHEM_PKA_STRONGEST_BASIC>
-4.003207782996818

> <JCHEM_POLAR_SURFACE_AREA>
150.59

> <JCHEM_REFRACTIVITY>
106.82599999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2Z)-3-[8-(2,4-dihydroxy-6-methylbenzoyloxy)-7-hydroxy-7-methyl-6-oxo-8H-isochromen-3-yl]prop-2-enoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       0.000   1.540   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.002  -0.000   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      10.669  -0.000   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -0.205  -0.716   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.518   0.536   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7    2   10                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   28                                                  
CONECT   14   13   15   24                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   23                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20                                                            
CONECT   23   17   24                                                       
CONECT   24   23   14   25                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   13   29   30                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   64    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₁₈O₉

Average Mass

414.3660 Da

Monoisotopic Mass

414.09508 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC1=CC(O)=CC(O)=C1C(=O)OC1C2=COC(\C=C/C(O)=O)=CC2=CC(=O)C1(C)O

InChI Identifier

InChI=1S/C21H18O9/c1-10-5-12(22)8-15(23)18(10)20(27)30-19-14-9-29-13(3-4-17(25)26)6-11(14)7-16(24)21(19,2)28/h3-9,19,22-23,28H,1-2H3,(H,25,26)/b4-3-

InChI Key

KEFMWOFGFUZREC-ARJAWSKDSA-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
Talaromyces funiculosus	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

External Links

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2z)-3-[8-(2,4-dihydroxy-6-methylbenzoyloxy)-7-hydroxy-7-methyl-6-oxo-8h-isochromen-3-yl]prop-2-enoic acid (NP0251629)

MOL for NP0251629 ((2z)-3-[8-(2,4-dihydroxy-6-methylbenzoyloxy)-7-hydroxy-7-methyl-6-oxo-8h-isochromen-3-yl]prop-2-enoic acid)

3D MOL for NP0251629 ((2z)-3-[8-(2,4-dihydroxy-6-methylbenzoyloxy)-7-hydroxy-7-methyl-6-oxo-8h-isochromen-3-yl]prop-2-enoic acid)

3D SDF for NP0251629 ((2z)-3-[8-(2,4-dihydroxy-6-methylbenzoyloxy)-7-hydroxy-7-methyl-6-oxo-8h-isochromen-3-yl]prop-2-enoic acid)

3D-SDF for NP0251629 ((2z)-3-[8-(2,4-dihydroxy-6-methylbenzoyloxy)-7-hydroxy-7-methyl-6-oxo-8h-isochromen-3-yl]prop-2-enoic acid)

PDB for NP0251629 ((2z)-3-[8-(2,4-dihydroxy-6-methylbenzoyloxy)-7-hydroxy-7-methyl-6-oxo-8h-isochromen-3-yl]prop-2-enoic acid)

3D PDB for NP0251629 ((2z)-3-[8-(2,4-dihydroxy-6-methylbenzoyloxy)-7-hydroxy-7-methyl-6-oxo-8h-isochromen-3-yl]prop-2-enoic acid)

SMILES for NP0251629 ((2z)-3-[8-(2,4-dihydroxy-6-methylbenzoyloxy)-7-hydroxy-7-methyl-6-oxo-8h-isochromen-3-yl]prop-2-enoic acid)

INCHI for NP0251629 ((2z)-3-[8-(2,4-dihydroxy-6-methylbenzoyloxy)-7-hydroxy-7-methyl-6-oxo-8h-isochromen-3-yl]prop-2-enoic acid)

Structure for NP0251629 ((2z)-3-[8-(2,4-dihydroxy-6-methylbenzoyloxy)-7-hydroxy-7-methyl-6-oxo-8h-isochromen-3-yl]prop-2-enoic acid)

3D Structure for NP0251629 ((2z)-3-[8-(2,4-dihydroxy-6-methylbenzoyloxy)-7-hydroxy-7-methyl-6-oxo-8h-isochromen-3-yl]prop-2-enoic acid)