Np mrd loader

Showing NP-Card for Hydroxytrimesic acid (NP0084110)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-04-29 04:56:43 UTC
Updated at2022-04-29 04:56:43 UTC
NP-MRD IDNP0084110
Secondary Accession NumbersNone
Natural Product Identification
Common NameHydroxytrimesic acid
Description2-Hydroxybenzene-1,3,5-tricarboxylic acid belongs to the class of organic compounds known as salicylic acids. These are ortho-hydroxylated benzoic acids. Hydroxytrimesic acid is found in Vicia faba . Based on a literature review very few articles have been published on 2-hydroxybenzene-1,3,5-tricarboxylic acid.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0084110 (Hydroxytrimesic acid)


  Mrv1652304292206562D          

 16 16  0  0  0  0            999 V2000
    0.0000    2.4750    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
    1.4289    2.4750    0.0000 O   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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    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
    0.0000    0.0000    0.0000 C   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
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   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  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 12 16  2  0  0  0  0
  4 16  1  0  0  0  0
M  END
Download

3D MOL for NP0084110 (Hydroxytrimesic acid)

     RDKit          3D

 22 22  0  0  0  0  0  0  0  0999 V2000
    0.1736    3.7128    0.2643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7195    2.8325    0.3050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0678    3.0913    0.3818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3018    1.4119    0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2164    0.4038    0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8611   -0.9498    0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9394   -1.9278    0.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6832   -3.1440    0.3004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2610   -1.4834    0.4035 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4704   -1.2826    0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8997   -2.5800    0.1634 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4275   -0.2452    0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8413   -0.6177    0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1395   -1.8309    0.0471 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8274    0.3562    0.0303 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0254    1.0681    0.1917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4692    3.9561    0.0870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2713    0.6930    0.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0400   -2.0734    0.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4822   -3.4429    0.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7571    0.2110    0.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865    1.8409    0.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  2  1  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  9  1  0
  7  8  2  0
  6 10  2  0
 10 11  1  0
 10 12  1  0
 12 16  2  0
 12 13  1  0
 13 15  1  0
 13 14  2  0
 16  4  1  0
  3 17  1  0
  5 18  1  0
  9 19  1  0
 11 20  1  0
 16 22  1  0
 15 21  1  0
M  END
Download

3D SDF for NP0084110 (Hydroxytrimesic acid)


  Mrv1652304292206562D          

 16 16  0  0  0  0            999 V2000
    0.0000    2.4750    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
    1.4289    2.4750    0.0000 O   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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    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
    0.0000    0.0000    0.0000 C   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
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   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  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  7 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 12 16  2  0  0  0  0
  4 16  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0084110

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=O)C1=CC(C(O)=O)=C(O)C(=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H6O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2,10H,(H,11,12)(H,13,14)(H,15,16)

> <INCHI_KEY>
AYARGAAVUXXAON-UHFFFAOYSA-N

> <FORMULA>
C9H6O7

> <MOLECULAR_WEIGHT>
226.14

> <EXACT_MASS>
226.011352533

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
19.158750600410922

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxybenzene-1,3,5-tricarboxylic acid

> <ALOGPS_LOGP>
0.94

> <JCHEM_LOGP>
1.9424292183333334

> <ALOGPS_LOGS>
-2.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.837217569913937

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.024328711315292

> <JCHEM_PKA_STRONGEST_BASIC>
-6.729012226745351

> <JCHEM_POLAR_SURFACE_AREA>
132.13

> <JCHEM_REFRACTIVITY>
49.807500000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxybenzene-1,3,5-tricarboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0084110 (Hydroxytrimesic acid)

Download
PDB for NP0084110 (Hydroxytrimesic acid)
HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.335  -0.000   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   16                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   11                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    7   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   12    4                                                       
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

Download
3D PDB for NP0084110 (Hydroxytrimesic acid)
Download
SMILES for NP0084110 (Hydroxytrimesic acid)
OC(=O)C1=CC(C(O)=O)=C(O)C(=C1)C(O)=O
Download
INCHI for NP0084110 (Hydroxytrimesic acid)
InChI=1S/C9H6O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2,10H,(H,11,12)(H,13,14)(H,15,16)
Download
View in JSmol
Synonyms
ValueSource
2-Hydroxybenzene-1,3,5-tricarboxylateGenerator
Chemical FormulaC9H6O7
Average Mass226.1400 Da
Monoisotopic Mass226.01135 Da
IUPAC Name2-hydroxybenzene-1,3,5-tricarboxylic acid
Traditional Name2-hydroxybenzene-1,3,5-tricarboxylic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C1=CC(C(O)=O)=C(O)C(=C1)C(O)=O
InChI Identifier
InChI=1S/C9H6O7/c10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h1-2,10H,(H,11,12)(H,13,14)(H,15,16)
InChI KeyAYARGAAVUXXAON-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Vicia fabaPlant
Chemical Taxonomy
Description Belongs to the class of organic compounds known as salicylic acids. These are ortho-hydroxylated benzoic acids.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassBenzoic acids and derivatives  
Direct ParentSalicylic acids  
Alternative Parents
Substituents
  • Salicylic acid
    • 

  • Benzoic acid
    • 

  • Benzoyl
    • 

  • Phenol
    • 

  • Vinylogous acid
    • 

  • Carboxylic acid
    • 

  • Carboxylic acid derivative
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.94ALOGPS
logP1.94ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)2.02ChemAxon
pKa (Strongest Basic)-6.7ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area132.13 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity49.81 m³·mol⁻¹ChemAxon
Polarizability19.16 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDC00053333  
Chemspider ID10468572  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound23424032  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References