NP-MRD: Showing NP-Card for (3R)-(7,8-dihydroxy-1-oxoisochroman-3-yl)propanoic acid (NP0352424)

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Record Information

Version

2.0

Created at

2026-02-10 07:46:19 UTC

Updated at

2026-02-10 08:14:09 UTC

NP-MRD ID

NP0352424

Natural Product DOI

https://doi.org/10.57994/6127

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3R)-(7,8-dihydroxy-1-oxoisochroman-3-yl)propanoic acid

Description

Talumarin A belongs to the class of organic compounds known as 2-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 2-position. Based on a literature review very few articles have been published on Talumarin A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242104223D          

 30 31  0  0  0  0            999 V2000
    2.7254    2.3472   -0.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4132    1.3166   -0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2540    1.1850   -1.4088 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4346    0.2108    0.6801 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5313   -0.9368    0.3334 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1240   -0.4655    0.2538 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1518   -1.5806   -0.0846 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2138   -0.9928   -0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3058   -1.8107    0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5829   -1.3037    0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8436    0.0004   -0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1206    0.5269   -0.1383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7754    0.8530   -0.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0110    2.1369   -0.7720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4804    0.3359   -0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3101    1.1533   -0.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4422    2.3582   -1.0730 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9437    0.5498   -0.7142 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2054    1.5001   -1.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4763   -0.1211    0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1013    0.6777    1.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6206   -1.6897    1.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8951   -1.3650   -0.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8404   -0.1055    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2369   -2.3703    0.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3779   -1.9876   -1.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1068   -2.8387    0.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4381   -1.9520    0.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2428    1.4955   -0.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4585    2.8730   -1.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18  6  1  0  0  0  0
 15  8  1  0  0  0  0
  3 19  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  1  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 12 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END

     RDKit          3D

 30 31  0  0  0  0  0  0  0  0999 V2000
    2.7254    2.3472   -0.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4132    1.3166   -0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2540    1.1850   -1.4088 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4346    0.2108    0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5313   -0.9368    0.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1240   -0.4655    0.2538 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1518   -1.5806   -0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2138   -0.9928   -0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3058   -1.8107    0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5829   -1.3037    0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8436    0.0004   -0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1206    0.5269   -0.1383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7754    0.8530   -0.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0110    2.1369   -0.7720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4804    0.3359   -0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3101    1.1533   -0.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4422    2.3582   -1.0730 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9437    0.5498   -0.7142 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2054    1.5001   -1.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4763   -0.1211    0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1013    0.6777    1.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6206   -1.6897    1.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8951   -1.3650   -0.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8404   -0.1055    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2369   -2.3703    0.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3779   -1.9876   -1.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1068   -2.8387    0.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4381   -1.9520    0.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2428    1.4955   -0.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4585    2.8730   -1.0232 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18  6  1  0
 15  8  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  1
  7 25  1  0
  7 26  1  0
  9 27  1  0
 10 28  1  0
 12 29  1  0
 14 30  1  0
M  END


  Mrv1652306242104223D          

 30 31  0  0  0  0            999 V2000
    2.7254    2.3472   -0.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4132    1.3166   -0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2540    1.1850   -1.4088 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4346    0.2108    0.6801 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5313   -0.9368    0.3334 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1240   -0.4655    0.2538 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1518   -1.5806   -0.0846 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2138   -0.9928   -0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3058   -1.8107    0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5829   -1.3037    0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8436    0.0004   -0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1206    0.5269   -0.1383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7754    0.8530   -0.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0110    2.1369   -0.7720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4804    0.3359   -0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3101    1.1533   -0.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4422    2.3582   -1.0730 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9437    0.5498   -0.7142 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2054    1.5001   -1.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4763   -0.1211    0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1013    0.6777    1.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6206   -1.6897    1.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8951   -1.3650   -0.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8404   -0.1055    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2369   -2.3703    0.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3779   -1.9876   -1.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1068   -2.8387    0.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4381   -1.9520    0.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2428    1.4955   -0.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4585    2.8730   -1.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18  6  1  0  0  0  0
 15  8  1  0  0  0  0
  3 19  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  1  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 12 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0352424

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@@]1([H])OC(=O)C2=C(O[H])C(O[H])=C([H])C([H])=C2C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C12H12O6/c13-8-3-1-6-5-7(2-4-9(14)15)18-12(17)10(6)11(8)16/h1,3,7,13,16H,2,4-5H2,(H,14,15)/t7-/m1/s1

> <INCHI_KEY>
SZFCHNVMXFEWGQ-SSDOTTSWSA-N

> <FORMULA>
C12H12O6

> <MOLECULAR_WEIGHT>
252.222

> <EXACT_MASS>
252.063388106

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
23.844443185087744

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(3R)-7,8-dihydroxy-1-oxo-3,4-dihydro-1H-2-benzopyran-3-yl]propanoic acid

> <ALOGPS_LOGP>
1.51

> <JCHEM_LOGP>
1.9229049626666663

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.806980179798636

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.37784022519695

> <JCHEM_PKA_STRONGEST_BASIC>
-4.623257050752696

> <JCHEM_POLAR_SURFACE_AREA>
104.06000000000002

> <JCHEM_REFRACTIVITY>
60.56390000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3R)-7,8-dihydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 30 31  0  0  0  0  0  0  0  0999 V2000
    2.7254    2.3472   -0.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4132    1.3166   -0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2540    1.1850   -1.4088 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4346    0.2108    0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5313   -0.9368    0.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1240   -0.4655    0.2538 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1518   -1.5806   -0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2138   -0.9928   -0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3058   -1.8107    0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5829   -1.3037    0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8436    0.0004   -0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1206    0.5269   -0.1383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7754    0.8530   -0.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0110    2.1369   -0.7720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4804    0.3359   -0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3101    1.1533   -0.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4422    2.3582   -1.0730 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9437    0.5498   -0.7142 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2054    1.5001   -1.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4763   -0.1211    0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1013    0.6777    1.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6206   -1.6897    1.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8951   -1.3650   -0.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8404   -0.1055    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2369   -2.3703    0.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3779   -1.9876   -1.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1068   -2.8387    0.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4381   -1.9520    0.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2428    1.4955   -0.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4585    2.8730   -1.0232 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18  6  1  0
 15  8  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  1
  7 25  1  0
  7 26  1  0
  9 27  1  0
 10 28  1  0
 12 29  1  0
 14 30  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       2.725   2.347  -0.237  0.00  0.00           O+0
HETATM    2  C   UNK     0       3.413   1.317  -0.300  0.00  0.00           C+0
HETATM    3  O   UNK     0       4.254   1.185  -1.409  0.00  0.00           O+0
HETATM    4  C   UNK     0       3.435   0.211   0.680  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.531  -0.937   0.333  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.124  -0.466   0.254  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.152  -1.581  -0.085  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.214  -0.993  -0.104  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.306  -1.811   0.220  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.583  -1.304   0.207  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.844   0.000  -0.119  0.00  0.00           C+0
HETATM   12  O   UNK     0      -5.121   0.527  -0.138  0.00  0.00           O+0
HETATM   13  C   UNK     0      -2.775   0.853  -0.450  0.00  0.00           C+0
HETATM   14  O   UNK     0      -3.011   2.137  -0.772  0.00  0.00           O+0
HETATM   15  C   UNK     0      -1.480   0.336  -0.435  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.310   1.153  -0.762  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.442   2.358  -1.073  0.00  0.00           O+0
HETATM   18  O   UNK     0       0.944   0.550  -0.714  0.00  0.00           O+0
HETATM   19  H   UNK     0       5.205   1.500  -1.292  0.00  0.00           H+0
HETATM   20  H   UNK     0       4.476  -0.121   0.899  0.00  0.00           H+0
HETATM   21  H   UNK     0       3.101   0.678   1.657  0.00  0.00           H+0
HETATM   22  H   UNK     0       2.621  -1.690   1.145  0.00  0.00           H+0
HETATM   23  H   UNK     0       2.895  -1.365  -0.634  0.00  0.00           H+0
HETATM   24  H   UNK     0       0.840  -0.106   1.276  0.00  0.00           H+0
HETATM   25  H   UNK     0       0.237  -2.370   0.697  0.00  0.00           H+0
HETATM   26  H   UNK     0       0.378  -1.988  -1.089  0.00  0.00           H+0
HETATM   27  H   UNK     0      -2.107  -2.839   0.478  0.00  0.00           H+0
HETATM   28  H   UNK     0      -4.438  -1.952   0.463  0.00  0.00           H+0
HETATM   29  H   UNK     0      -5.243   1.496  -0.387  0.00  0.00           H+0
HETATM   30  H   UNK     0      -2.458   2.873  -1.023  0.00  0.00           H+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2   19                                                       
CONECT    4    2    5   20   21                                             
CONECT    5    4    6   22   23                                             
CONECT    6    5    7   18   24                                             
CONECT    7    6    8   25   26                                             
CONECT    8    7    9   15                                                  
CONECT    9    8   10   27                                                  
CONECT   10    9   11   28                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11   29                                                       
CONECT   13   11   14   15                                                  
CONECT   14   13   30                                                       
CONECT   15   13   16    8                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16    6                                                       
CONECT   19    3                                                            
CONECT   20    4                                                            
CONECT   21    4                                                            
CONECT   22    5                                                            
CONECT   23    5                                                            
CONECT   24    6                                                            
CONECT   25    7                                                            
CONECT   26    7                                                            
CONECT   27    9                                                            
CONECT   28   10                                                            
CONECT   29   12                                                            
CONECT   30   14                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   62    0
END

RDKit          3D

30 31  0  0  0  0  0  0  0  0999 V2000
    2.7254    2.3472   -0.2372 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4132    1.3166   -0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2540    1.1850   -1.4088 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4346    0.2108    0.6801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5313   -0.9368    0.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1240   -0.4655    0.2538 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1518   -1.5806   -0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2138   -0.9928   -0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3058   -1.8107    0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5829   -1.3037    0.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8436    0.0004   -0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1206    0.5269   -0.1383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7754    0.8530   -0.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0110    2.1369   -0.7720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4804    0.3359   -0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3101    1.1533   -0.7615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4422    2.3582   -1.0730 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9437    0.5498   -0.7142 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2054    1.5001   -1.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4763   -0.1211    0.8994 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1013    0.6777    1.6568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6206   -1.6897    1.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8951   -1.3650   -0.6337 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8404   -0.1055    1.2759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2369   -2.3703    0.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3779   -1.9876   -1.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1068   -2.8387    0.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4381   -1.9520    0.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2428    1.4955   -0.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4585    2.8730   -1.0232 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15 16  1  0
 16 17  2  0
 16 18  1  0
 18  6  1  0
 15  8  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  5 22  1  0
  5 23  1  0
  6 24  1  1
  7 25  1  0
  7 26  1  0
  9 27  1  0
 10 28  1  0
 12 29  1  0
 14 30  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Value	Source
3-[(3R)-7,8-Dihydroxy-1-oxo-3,4-dihydro-1H-2-benzopyran-3-yl]propanoate	Generator

Chemical Formula

C₁₂H₁₂O₆

Average Mass

252.2220 Da

Monoisotopic Mass

252.06339 Da

IUPAC Name

3-[(3R)-7,8-dihydroxy-1-oxo-3,4-dihydro-1H-2-benzopyran-3-yl]propanoic acid

Traditional Name

3-[(3R)-7,8-dihydroxy-1-oxo-3,4-dihydro-2-benzopyran-3-yl]propanoic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C([H])([H])C([H])([H])[C@@]1([H])OC(=O)C2=C(O[H])C(O[H])=C([H])C([H])=C2C1([H])[H]

InChI Identifier

InChI=1S/C12H12O6/c13-8-3-1-6-5-7(2-4-9(14)15)18-12(17)10(6)11(8)16/h1,3,7,13,16H,2,4-5H2,(H,14,15)/t7-/m1/s1

InChI Key

SZFCHNVMXFEWGQ-SSDOTTSWSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Dimethylsulfoxide-d6, 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, 175 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, 25 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 50 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 150 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 250 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H 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, 75 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, 225 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, 125 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 25 MHz, Methanol-d4, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Dimethylsulfoxide-d6, 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
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 300.0, Dimethylsulfoxide-d6, simulated)	[email protected]	Not Available	Not Available	2026-02-10	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75.0, Dimethylsulfoxide-d6, simulated)	[email protected]	Not Available	Not Available	2026-02-10	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500.0, Methanol-d4, simulated)	[email protected]	Not Available	Not Available	2026-02-10	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125.0, Methanol-d4, simulated)	[email protected]	Not Available	Not Available	2026-02-10	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Penicillium citreonigrum		Not Available
Penicillium citreonigrum		Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 2-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

2-benzopyrans

Direct Parent

2-benzopyrans

Alternative Parents

Substituents

2-benzopyran
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Benzenoid
Dicarboxylic acid or derivatives
Vinylogous acid
Lactone
Carboxylic acid ester
Oxacycle
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	1.51	ALOGPS
logP	1.92	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	3.38	ChemAxon
pKa (Strongest Basic)	-4.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	104.06 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	60.56 m³·mol⁻¹	ChemAxon
Polarizability	23.84 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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

62816323

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139590530

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

DOI: 10.1016/j.phytol.2018.07.013

Showing NP-Card for (3R)-(7,8-dihydroxy-1-oxoisochroman-3-yl)propanoic acid (NP0352424)

MOL for NP0352424 ((3R)-(7,8-dihydroxy-1-oxoisochroman-3-yl)propanoic acid)

3D MOL for NP0352424 ((3R)-(7,8-dihydroxy-1-oxoisochroman-3-yl)propanoic acid)

3D SDF for NP0352424 ((3R)-(7,8-dihydroxy-1-oxoisochroman-3-yl)propanoic acid)

3D-SDF for NP0352424 ((3R)-(7,8-dihydroxy-1-oxoisochroman-3-yl)propanoic acid)

PDB for NP0352424 ((3R)-(7,8-dihydroxy-1-oxoisochroman-3-yl)propanoic acid)

3D PDB for NP0352424 ((3R)-(7,8-dihydroxy-1-oxoisochroman-3-yl)propanoic acid)

SMILES for NP0352424 ((3R)-(7,8-dihydroxy-1-oxoisochroman-3-yl)propanoic acid)

INCHI for NP0352424 ((3R)-(7,8-dihydroxy-1-oxoisochroman-3-yl)propanoic acid)

Structure for NP0352424 ((3R)-(7,8-dihydroxy-1-oxoisochroman-3-yl)propanoic acid)

3D Structure for NP0352424 ((3R)-(7,8-dihydroxy-1-oxoisochroman-3-yl)propanoic acid)