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Showing metabocard for 4-Hydroxylidocaine (HMDB0341442)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2022-09-09 21:13:26 UTC
Update Date2022-09-22 18:35:16 UTC
HMDB IDHMDB0341442
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-Hydroxylidocaine
DescriptionBased on a literature review very few articles have been published on 2-(diethylamino)-N-(5-hydroxy-2,4-dimethylphenyl)ethanimidic acid.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for HMDB0341442 (4-Hydroxylidocaine)


  Mrv1652309092223512D          

 18 18  0  0  0  0            999 V2000
    0.3020   -0.5230    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
   -0.9355    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.2375    0.0000 C   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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  1  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1 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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
Download

3D MOL for HMDB0341442 (4-Hydroxylidocaine)

Download
3D SDF for HMDB0341442 (4-Hydroxylidocaine)

  Mrv1652309092223512D          

 18 18  0  0  0  0            999 V2000
    0.3020   -0.5230    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
   -0.9355    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7605    0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.9059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -1.2375    0.0000 C   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
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  7  8  1  0  0  0  0
  1  8  2  0  0  0  0
  8  9  1  0  0  0  0
  1 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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0341442

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN(CC)CC(=O)NC1=C(C)C=C(C)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H22N2O2/c1-5-16(6-2)9-14(18)15-12-8-13(17)11(4)7-10(12)3/h7-8,17H,5-6,9H2,1-4H3,(H,15,18)

> <INCHI_KEY>
ZCGIIZBUSSWEFR-UHFFFAOYSA-N

> <FORMULA>
C14H22N2O2

> <MOLECULAR_WEIGHT>
250.342

> <EXACT_MASS>
250.168127956

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
28.979629993360653

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(diethylamino)-N-(5-hydroxy-2,4-dimethylphenyl)acetamide

> <JCHEM_LOGP>
2.539348037999999

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.110805325160456

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.964115923886812

> <JCHEM_PKA_STRONGEST_BASIC>
7.735841285540161

> <JCHEM_POLAR_SURFACE_AREA>
52.57

> <JCHEM_REFRACTIVITY>
75.91050000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-(diethylamino)-N-(5-hydroxy-2,4-dimethylphenyl)acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for HMDB0341442 (4-Hydroxylidocaine)
Download
PDB for HMDB0341442 (4-Hydroxylidocaine)
HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0       0.564  -0.976   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.976  -0.976   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.746   0.357   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.286   0.357   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      -0.976   1.691   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.746   3.025   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.564   1.691   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   0.357   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.874   0.357   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       2.874  -2.310   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.644  -0.976   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.644  -3.644   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       5.184  -3.644   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       5.954  -4.977   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.494  -4.977   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       5.954  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.494  -2.310   0.000  0.00  0.00           C+0
CONECT    1    2    8   10                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    1    9                                                  
CONECT    9    8                                                            
CONECT   10    1   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14   18                                                       
CONECT   18   17                                                            
MASTER        0    0    0    0    0    0    0    0   18    0   36    0
END

Download
3D PDB for HMDB0341442 (4-Hydroxylidocaine)
Download
SMILES for HMDB0341442 (4-Hydroxylidocaine)
CCN(CC)CC(=O)NC1=C(C)C=C(C)C(O)=C1
Download
INCHI for HMDB0341442 (4-Hydroxylidocaine)
InChI=1S/C14H22N2O2/c1-5-16(6-2)9-14(18)15-12-8-13(17)11(4)7-10(12)3/h7-8,17H,5-6,9H2,1-4H3,(H,15,18)
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
2-(Diethylamino)-N-(5-hydroxy-2,4-dimethylphenyl)ethanimidateGenerator
Chemical FormulaC14H22N2O2
Average Molecular Weight250.342
Monoisotopic Molecular Weight250.168127956
IUPAC Name2-(diethylamino)-N-(5-hydroxy-2,4-dimethylphenyl)acetamide
Traditional Name2-(diethylamino)-N-(5-hydroxy-2,4-dimethylphenyl)acetamide
CAS Registry NumberNot Available
SMILES
CCN(CC)CC(=O)NC1=C(C)C=C(C)C(O)=C1
InChI Identifier
InChI=1S/C14H22N2O2/c1-5-16(6-2)9-14(18)15-12-8-13(17)11(4)7-10(12)3/h7-8,17H,5-6,9H2,1-4H3,(H,15,18)
InChI KeyZCGIIZBUSSWEFR-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.54ChemAxon
pKa (Strongest Acidic)9.96ChemAxon
pKa (Strongest Basic)7.74ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area52.57 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity75.91 m³·mol⁻¹ChemAxon
Polarizability28.98 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties
Predicted Kovats Retention Indices
Not Available
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
    • 

  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedAdult (>18 years old)BothAsthma  details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothAsthma  details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Meister I, Zhang P, Sinha A, Skold CM, Wheelock AM, Izumi T, Chaleckis R, Wheelock CE: High-Precision Automated Workflow for Urinary Untargeted Metabolomic Epidemiology. Anal Chem. 2021 Mar 30;93(12):5248-5258. doi: 10.1021/acs.analchem.1c00203. Epub  2021 Mar 19. [PubMed:33739820  ]