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Showing NP-Card for 3-(3,4-Dihydroxyphenyl)-2-methoxypropionic acid (NP0339461)

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Record Information
Version2.0
Created at2024-09-11 21:58:00 UTC
Updated at2024-09-11 21:58:01 UTC
NP-MRD IDNP0339461
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-(3,4-Dihydroxyphenyl)-2-methoxypropionic acid
DescriptionNot Available
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0339461 (3-(3,4-Dihydroxyphenyl)-2-methoxypropionic acid)


  Mrv2104 05272300302D          

 15 15  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -1.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -1.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -1.7606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2374    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -2.5856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
  3 12  2  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
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3D MOL for NP0339461 (3-(3,4-Dihydroxyphenyl)-2-methoxypropionic acid)

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3D SDF for NP0339461 (3-(3,4-Dihydroxyphenyl)-2-methoxypropionic acid)

  Mrv2104 05272300302D          

 15 15  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -1.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -1.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.3481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -1.7606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2374    2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914   -2.5856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  1  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  9 11  1  0  0  0  0
  3 12  2  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0339461

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(CC1=CC=C(O)C(O)=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/C10H12O5/c1-15-9(10(13)14)5-6-2-3-7(11)8(12)4-6/h2-4,9,11-12H,5H2,1H3,(H,13,14)

> <INCHI_KEY>
YNFNAIPTIVRKBR-UHFFFAOYNA-N

> <FORMULA>
C10H12O5

> <MOLECULAR_WEIGHT>
212.201

> <EXACT_MASS>
212.068473486

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
20.498260418459267

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(3,4-dihydroxyphenyl)-2-methoxypropanoic acid

> <JCHEM_LOGP>
1.2204927099999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.284930799847551

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3783216583437334

> <JCHEM_PKA_STRONGEST_BASIC>
-4.19528857827439

> <JCHEM_POLAR_SURFACE_AREA>
86.99

> <JCHEM_REFRACTIVITY>
52.171800000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-(3,4-dihydroxyphenyl)-2-methoxypropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0339461 (3-(3,4-Dihydroxyphenyl)-2-methoxypropionic acid)
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PDB for NP0339461 (3-(3,4-Dihydroxyphenyl)-2-methoxypropionic acid)
HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0      -0.357   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.976   2.104   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.644   2.104   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.357  -0.206   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.691  -0.976   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.691  -2.516   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.357  -3.286   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.976  -2.516   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.976  -0.976   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.310  -3.286   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       2.310  -0.206   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.976   3.644   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.310   4.414   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.357  -4.826   0.000  0.00  0.00           O+0
CONECT    1    2    5                                                       
CONECT    2    1    3   13                                                  
CONECT    3    2    4   12                                                  
CONECT    4    3                                                            
CONECT    5    1    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   15                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9    5                                                       
CONECT   11    9                                                            
CONECT   12    3                                                            
CONECT   13    2   14                                                       
CONECT   14   13                                                            
CONECT   15    8                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

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3D PDB for NP0339461 (3-(3,4-Dihydroxyphenyl)-2-methoxypropionic acid)
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SMILES for NP0339461 (3-(3,4-Dihydroxyphenyl)-2-methoxypropionic acid)
COC(CC1=CC=C(O)C(O)=C1)C(O)=O
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INCHI for NP0339461 (3-(3,4-Dihydroxyphenyl)-2-methoxypropionic acid)
InChI=1/C10H12O5/c1-15-9(10(13)14)5-6-2-3-7(11)8(12)4-6/h2-4,9,11-12H,5H2,1H3,(H,13,14)
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SynonymsNot Available
Chemical FormulaC10H12O5
Average Mass212.2010 Da
Monoisotopic Mass212.06847 Da
IUPAC Name3-(3,4-dihydroxyphenyl)-2-methoxypropanoic acid
Traditional Name3-(3,4-dihydroxyphenyl)-2-methoxypropanoic acid
CAS Registry NumberNot Available
SMILES
COC(CC1=CC=C(O)C(O)=C1)C(O)=O
InChI Identifier
InChI=1/C10H12O5/c1-15-9(10(13)14)5-6-2-3-7(11)8(12)4-6/h2-4,9,11-12H,5H2,1H3,(H,13,14)
InChI KeyYNFNAIPTIVRKBR-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
ClassificationNot classified
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
logP1.22ChemAxon
pKa (Strongest Acidic)3.38ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area86.99 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity52.17 m³·mol⁻¹ChemAxon
Polarizability20.5 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
External LinksNot Available
References
General ReferencesNot Available