NP-MRD: Showing NP-Card for 3-hydroxy-5-methoxy-2,4,6-trimethylbenzoic acid (NP0020728)

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Record Information

Version

2.0

Created at

2021-01-06 06:06:25 UTC

Updated at

2021-07-15 17:34:26 UTC

NP-MRD ID

NP0020728

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-hydroxy-5-methoxy-2,4,6-trimethylbenzoic acid

Provided By

NPAtlas

Description

3-hydroxy-5-methoxy-2,4,6-trimethylbenzoic acid is found in Phoma. 3-hydroxy-5-methoxy-2,4,6-trimethylbenzoic acid was first documented in 2019 (PMID: 31626911). Based on a literature review very few articles have been published on 3-hydroxy-5-methoxy-2,4,6-trimethylbenzoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242120383D          

 29 29  0  0  0  0            999 V2000
   -2.0645   -0.1995    2.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9939   -0.5498    1.2760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9371   -0.1640    0.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0204    1.0184   -0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2398    1.8426   -0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0144    1.4064   -1.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0555    2.5865   -1.8241 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1126    0.5695   -1.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2205    0.9816   -2.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2320   -0.6169   -0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4124   -1.4577   -0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3898   -1.2647    0.1254 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5438   -2.4534   -1.6095 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1762   -0.9671    0.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282   -2.2252    1.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2421    0.5190    2.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0548    0.2438    2.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0022   -1.1167    3.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9883    1.6932   -0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7260    1.5891    0.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0268    2.9299   -0.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8727    3.1589   -1.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3187    2.0914   -2.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9189    0.7281   -3.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1642    0.4717   -1.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7728   -3.0400   -1.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4031   -2.9996    0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1445   -2.1211    2.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2670   -2.6544    1.0871 H   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  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 10 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14  3  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  7 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END

     RDKit          3D

 29 29  0  0  0  0  0  0  0  0999 V2000
   -2.0645   -0.1995    2.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9939   -0.5498    1.2760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9371   -0.1640    0.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0204    1.0184   -0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2398    1.8426   -0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0144    1.4064   -1.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0555    2.5865   -1.8241 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1126    0.5695   -1.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2205    0.9816   -2.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2320   -0.6169   -0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4124   -1.4577   -0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3898   -1.2647    0.1254 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5438   -2.4534   -1.6095 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1762   -0.9671    0.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282   -2.2252    1.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2421    0.5190    2.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0548    0.2438    2.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0022   -1.1167    3.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9883    1.6932   -0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7260    1.5891    0.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0268    2.9299   -0.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8727    3.1589   -1.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3187    2.0914   -2.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9189    0.7281   -3.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1642    0.4717   -1.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7728   -3.0400   -1.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4031   -2.9996    0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1445   -2.1211    2.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2670   -2.6544    1.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10 14  2  0
 14 15  1  0
 14  3  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  5 19  1  0
  5 20  1  0
  5 21  1  0
  7 22  1  0
  9 23  1  0
  9 24  1  0
  9 25  1  0
 13 26  1  0
 15 27  1  0
 15 28  1  0
 15 29  1  0
M  END


  Mrv1652306242120383D          

 29 29  0  0  0  0            999 V2000
   -2.0645   -0.1995    2.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9939   -0.5498    1.2760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9371   -0.1640    0.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0204    1.0184   -0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2398    1.8426   -0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0144    1.4064   -1.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0555    2.5865   -1.8241 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1126    0.5695   -1.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2205    0.9816   -2.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2320   -0.6169   -0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4124   -1.4577   -0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3898   -1.2647    0.1254 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5438   -2.4534   -1.6095 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1762   -0.9671    0.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282   -2.2252    1.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2421    0.5190    2.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0548    0.2438    2.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0022   -1.1167    3.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9883    1.6932   -0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7260    1.5891    0.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0268    2.9299   -0.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8727    3.1589   -1.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3187    2.0914   -2.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9189    0.7281   -3.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1642    0.4717   -1.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7728   -3.0400   -1.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4031   -2.9996    0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1445   -2.1211    2.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2670   -2.6544    1.0871 H   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  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 10 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14  3  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  7 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0020728

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C(C(OC([H])([H])[H])=C(C(O[H])=C1C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C11H14O4/c1-5-8(11(13)14)6(2)10(15-4)7(3)9(5)12/h12H,1-4H3,(H,13,14)

> <INCHI_KEY>
UOGXUISJRFPYNW-UHFFFAOYSA-N

> <FORMULA>
C11H14O4

> <MOLECULAR_WEIGHT>
210.229

> <EXACT_MASS>
210.089208931

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
21.811461916247993

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-hydroxy-5-methoxy-2,4,6-trimethylbenzoic acid

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
2.7098563046666673

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.63232544917503

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.636598409198006

> <JCHEM_PKA_STRONGEST_BASIC>
-4.827788114558202

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
56.8819

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-5-methoxy-2,4,6-trimethylbenzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 29 29  0  0  0  0  0  0  0  0999 V2000
   -2.0645   -0.1995    2.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9939   -0.5498    1.2760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9371   -0.1640    0.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0204    1.0184   -0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2398    1.8426   -0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0144    1.4064   -1.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0555    2.5865   -1.8241 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1126    0.5695   -1.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2205    0.9816   -2.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2320   -0.6169   -0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4124   -1.4577   -0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3898   -1.2647    0.1254 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5438   -2.4534   -1.6095 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1762   -0.9671    0.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282   -2.2252    1.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2421    0.5190    2.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0548    0.2438    2.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0022   -1.1167    3.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9883    1.6932   -0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7260    1.5891    0.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0268    2.9299   -0.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8727    3.1589   -1.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3187    2.0914   -2.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9189    0.7281   -3.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1642    0.4717   -1.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7728   -3.0400   -1.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4031   -2.9996    0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1445   -2.1211    2.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2670   -2.6544    1.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10 14  2  0
 14 15  1  0
 14  3  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  5 19  1  0
  5 20  1  0
  5 21  1  0
  7 22  1  0
  9 23  1  0
  9 24  1  0
  9 25  1  0
 13 26  1  0
 15 27  1  0
 15 28  1  0
 15 29  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  C   UNK     0      -2.064  -0.200   2.622  0.00  0.00           C+0
HETATM    2  O   UNK     0      -1.994  -0.550   1.276  0.00  0.00           O+0
HETATM    3  C   UNK     0      -0.937  -0.164   0.426  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.020   1.018  -0.277  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.240   1.843  -0.102  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.014   1.406  -1.115  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.056   2.587  -1.824  0.00  0.00           O+0
HETATM    8  C   UNK     0       1.113   0.570  -1.212  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.220   0.982  -2.107  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.232  -0.617  -0.527  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.412  -1.458  -0.669  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.390  -1.265   0.125  0.00  0.00           O+0
HETATM   13  O   UNK     0       2.544  -2.453  -1.609  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.176  -0.967   0.299  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.228  -2.225   1.068  0.00  0.00           C+0
HETATM   16  H   UNK     0      -1.242   0.519   2.839  0.00  0.00           H+0
HETATM   17  H   UNK     0      -3.055   0.244   2.822  0.00  0.00           H+0
HETATM   18  H   UNK     0      -2.002  -1.117   3.246  0.00  0.00           H+0
HETATM   19  H   UNK     0      -2.988   1.693  -0.896  0.00  0.00           H+0
HETATM   20  H   UNK     0      -2.726   1.589   0.862  0.00  0.00           H+0
HETATM   21  H   UNK     0      -2.027   2.930  -0.056  0.00  0.00           H+0
HETATM   22  H   UNK     0      -0.873   3.159  -1.720  0.00  0.00           H+0
HETATM   23  H   UNK     0       2.319   2.091  -2.056  0.00  0.00           H+0
HETATM   24  H   UNK     0       1.919   0.728  -3.163  0.00  0.00           H+0
HETATM   25  H   UNK     0       3.164   0.472  -1.826  0.00  0.00           H+0
HETATM   26  H   UNK     0       1.773  -3.040  -1.916  0.00  0.00           H+0
HETATM   27  H   UNK     0      -0.403  -3.000   0.554  0.00  0.00           H+0
HETATM   28  H   UNK     0      -0.145  -2.121   2.106  0.00  0.00           H+0
HETATM   29  H   UNK     0       1.267  -2.654   1.087  0.00  0.00           H+0
CONECT    1    2   16   17   18                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   14                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4   19   20   21                                             
CONECT    6    4    7    8                                                  
CONECT    7    6   22                                                       
CONECT    8    6    9   10                                                  
CONECT    9    8   23   24   25                                             
CONECT   10    8   11   14                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   26                                                       
CONECT   14   10   15    3                                                  
CONECT   15   14   27   28   29                                             
CONECT   16    1                                                            
CONECT   17    1                                                            
CONECT   18    1                                                            
CONECT   19    5                                                            
CONECT   20    5                                                            
CONECT   21    5                                                            
CONECT   22    7                                                            
CONECT   23    9                                                            
CONECT   24    9                                                            
CONECT   25    9                                                            
CONECT   26   13                                                            
CONECT   27   15                                                            
CONECT   28   15                                                            
CONECT   29   15                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   58    0
END

RDKit          3D

29 29  0  0  0  0  0  0  0  0999 V2000
   -2.0645   -0.1995    2.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9939   -0.5498    1.2760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9371   -0.1640    0.4264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0204    1.0184   -0.2765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2398    1.8426   -0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0144    1.4064   -1.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0555    2.5865   -1.8241 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1126    0.5695   -1.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2205    0.9816   -2.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2320   -0.6169   -0.5271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4124   -1.4577   -0.6688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3898   -1.2647    0.1254 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5438   -2.4534   -1.6095 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1762   -0.9671    0.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282   -2.2252    1.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2421    0.5190    2.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0548    0.2438    2.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0022   -1.1167    3.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9883    1.6932   -0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7260    1.5891    0.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0268    2.9299   -0.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8727    3.1589   -1.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3187    2.0914   -2.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9189    0.7281   -3.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1642    0.4717   -1.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7728   -3.0400   -1.9160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4031   -2.9996    0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1445   -2.1211    2.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2670   -2.6544    1.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  1  0
  6  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 10 14  2  0
 14 15  1  0
 14  3  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  5 19  1  0
  5 20  1  0
  5 21  1  0
  7 22  1  0
  9 23  1  0
  9 24  1  0
  9 25  1  0
 13 26  1  0
 15 27  1  0
 15 28  1  0
 15 29  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
3-Hydroxy-5-methoxy-2,4,6-trimethylbenzoate	Generator

Chemical Formula

C₁₁H₁₄O₄

Average Mass

210.2290 Da

Monoisotopic Mass

210.08921 Da

IUPAC Name

3-hydroxy-5-methoxy-2,4,6-trimethylbenzoic acid

Traditional Name

3-hydroxy-5-methoxy-2,4,6-trimethylbenzoic acid

CAS Registry Number

Not Available

SMILES

COC1=C(C)C(C(O)=O)=C(C)C(O)=C1C

InChI Identifier

InChI=1S/C11H14O4/c1-5-8(11(13)14)6(2)10(15-4)7(3)9(5)12/h12H,1-4H3,(H,13,14)

InChI Key

UOGXUISJRFPYNW-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Phoma	NPAtlas	31626911

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	2.26	ALOGPS
logP	2.71	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	3.64	ChemAxon
pKa (Strongest Basic)	-4.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.76 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	56.88 m³·mol⁻¹	ChemAxon
Polarizability	21.81 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA027079

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

79715305

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

146683483

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Chen Y, Yang W, Zou G, Chen S, Pang J, She Z: Bioactive polyketides from the mangrove endophytic fungi Phoma sp. SYSU-SK-7. Fitoterapia. 2019 Nov;139:104369. doi: 10.1016/j.fitote.2019.104369. Epub 2019 Oct 15. [PubMed:31626911 ]

Showing NP-Card for 3-hydroxy-5-methoxy-2,4,6-trimethylbenzoic acid (NP0020728)

MOL for NP0020728 (3-hydroxy-5-methoxy-2,4,6-trimethylbenzoic acid)

3D MOL for NP0020728 (3-hydroxy-5-methoxy-2,4,6-trimethylbenzoic acid)

3D SDF for NP0020728 (3-hydroxy-5-methoxy-2,4,6-trimethylbenzoic acid)

3D-SDF for NP0020728 (3-hydroxy-5-methoxy-2,4,6-trimethylbenzoic acid)

PDB for NP0020728 (3-hydroxy-5-methoxy-2,4,6-trimethylbenzoic acid)

3D PDB for NP0020728 (3-hydroxy-5-methoxy-2,4,6-trimethylbenzoic acid)

SMILES for NP0020728 (3-hydroxy-5-methoxy-2,4,6-trimethylbenzoic acid)

INCHI for NP0020728 (3-hydroxy-5-methoxy-2,4,6-trimethylbenzoic acid)

Structure for NP0020728 (3-hydroxy-5-methoxy-2,4,6-trimethylbenzoic acid)

3D Structure for NP0020728 (3-hydroxy-5-methoxy-2,4,6-trimethylbenzoic acid)