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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:46:38 UTC

Update Date

2021-09-26 23:04:29 UTC

HMDB ID

HMDB0252097

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Etidocaine

Description

Etidocaine belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids. Etidocaine is a very strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Etidocaine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Etidocaine is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0252097
     RDKit          3D
Etidocaine
 48 48  0  0  0  0  0  0  0  0999 V2000
    5.0914   -0.9746    1.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7595   -0.1994    1.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8865   -0.6147   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6132    0.0016   -0.1498 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5818    1.3834   -0.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1003    2.3177    0.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6041   -0.7127   -0.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7689   -0.8893   -2.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9572   -1.6220   -2.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7431   -0.1735   -0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3252    0.8563   -1.2937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4612   -0.6768    0.3775 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7628   -0.2126    0.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9147   -0.8458    0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7620   -2.0742   -0.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1773   -0.3860    0.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3134    0.7421    1.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1754    1.4132    1.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9303    0.9422    1.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7148    1.6753    1.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7772   -0.3839    1.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9904   -1.9728    1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5108   -0.9509    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3300   -0.3760    2.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0832    0.8467    0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7105   -1.7177    0.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4459   -0.5614   -1.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5548    1.7060   -0.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1611    1.6508   -1.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3441    3.1614    0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0916    1.8567    1.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0292    2.8559    0.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5847   -1.8153   -0.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1425   -1.4614   -2.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7100    0.0630   -2.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7375   -0.9205   -3.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3813   -2.3790   -2.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6816   -2.2494   -3.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9120    1.5766   -0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4564   -2.9272    0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0326   -1.8955   -1.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7246   -2.2779   -1.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0691   -0.8942    0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3065    1.1097    1.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3097    2.3078    2.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7934    1.0868    1.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6512    2.6489    1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8085    1.9625    3.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  2  3
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 13  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
  9 38  1  0
 11 39  1  0
 15 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 20 46  1  0
 20 47  1  0
 20 48  1  0
M  END

  Mrv0541 06101414282D          

 20 20  0  0  0  0            999 V2000
    3.1598    5.2519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8723    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8098    2.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5223    3.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0473    1.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0473    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3973    3.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1098    0.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5223    1.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2848    0.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3973    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1098    2.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8723    1.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6348    3.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2848    2.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0473    3.1085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8723    3.1085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8098    3.8230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6348    2.3940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
 10  9  2  0  0  0  0
 11  9  1  0  0  0  0
 12  6  1  0  0  0  0
 13  4  1  0  0  0  0
 13 10  1  0  0  0  0
 14  5  1  0  0  0  0
 14 11  2  0  0  0  0
 15  7  1  0  0  0  0
 16 13  2  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  4  0  0  0
 18 17  2  0  0  0  0
 19  8  1  0  0  0  0
 19 12  1  0  0  0  0
 19 15  1  0  0  0  0
 20 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252097

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCN(CC)C(CC)C(O)=NC1=C(C)C=CC=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C17H28N2O/c1-6-12-19(8-3)15(7-2)17(20)18-16-13(4)10-9-11-14(16)5/h9-11,15H,6-8,12H2,1-5H3,(H,18,20)

> <INCHI_KEY>
VTUSIVBDOCDNHS-UHFFFAOYSA-N

> <FORMULA>
C17H28N2O

> <MOLECULAR_WEIGHT>
276.417

> <EXACT_MASS>
276.220163528

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
33.37632767633821

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2,6-dimethylphenyl)-2-[ethyl(propyl)amino]butanimidic acid

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
2.7762624971551593

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.969551356245869

> <JCHEM_PKA_STRONGEST_BASIC>
9.396634471527923

> <JCHEM_POLAR_SURFACE_AREA>
35.83

> <JCHEM_REFRACTIVITY>
88.2266

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
etidocaine product

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0252097
     RDKit          3D
Etidocaine
 48 48  0  0  0  0  0  0  0  0999 V2000
    5.0914   -0.9746    1.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7595   -0.1994    1.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8865   -0.6147   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6132    0.0016   -0.1498 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5818    1.3834   -0.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1003    2.3177    0.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6041   -0.7127   -0.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7689   -0.8893   -2.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9572   -1.6220   -2.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7431   -0.1735   -0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3252    0.8563   -1.2937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4612   -0.6768    0.3775 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7628   -0.2126    0.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9147   -0.8458    0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7620   -2.0742   -0.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1773   -0.3860    0.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3134    0.7421    1.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1754    1.4132    1.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9303    0.9422    1.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7148    1.6753    1.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7772   -0.3839    1.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9904   -1.9728    1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5108   -0.9509    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3300   -0.3760    2.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0832    0.8467    0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7105   -1.7177    0.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4459   -0.5614   -1.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5548    1.7060   -0.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1611    1.6508   -1.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3441    3.1614    0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0916    1.8567    1.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0292    2.8559    0.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5847   -1.8153   -0.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1425   -1.4614   -2.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7100    0.0630   -2.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7375   -0.9205   -3.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3813   -2.3790   -2.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6816   -2.2494   -3.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9120    1.5766   -0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4564   -2.9272    0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0326   -1.8955   -1.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7246   -2.2779   -1.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0691   -0.8942    0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3065    1.1097    1.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3097    2.3078    2.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7934    1.0868    1.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6512    2.6489    1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8085    1.9625    3.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  2  3
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 13  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
  9 38  1  0
 11 39  1  0
 15 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 20 46  1  0
 20 47  1  0
 20 48  1  0
M  END

HEADER    PROTEIN                                 10-JUN-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-JUN-14         0                                  
HETATM    1  C   UNK     0       5.898   9.804   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.828   8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.978   4.469   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.908   5.803   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      11.288   3.135   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.288   8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.208   5.803   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      15.138   1.802   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      15.908   3.135   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.598   1.802   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.208   8.470   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.138   4.469   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.828   3.135   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.518   7.136   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.598   4.469   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      11.288   5.803   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      12.828   5.803   0.000  0.00  0.00           N+0
HETATM   19  N   UNK     0       8.978   7.136   0.000  0.00  0.00           N+0
HETATM   20  O   UNK     0      10.518   4.469   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    7                                                            
CONECT    3    8                                                            
CONECT    4   13                                                            
CONECT    5   14                                                            
CONECT    6    1   12                                                       
CONECT    7    2   15                                                       
CONECT    8    3   19                                                       
CONECT    9   10   11                                                       
CONECT   10    9   13                                                       
CONECT   11    9   14                                                       
CONECT   12    6   19                                                       
CONECT   13    4   10   16                                                  
CONECT   14    5   11   16                                                  
CONECT   15    7   17   19                                                  
CONECT   16   13   14   18                                                  
CONECT   17   15   18   20                                                  
CONECT   18   16   17                                                       
CONECT   19    8   12   15                                                  
CONECT   20   17                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   40    0
END

COMPND    HMDB0252097
HETATM    1  C1  UNL     1       5.091  -0.975   1.040  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.760  -0.199   1.084  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.887  -0.615  -0.087  1.00  0.00           C  
HETATM    4  N1  UNL     1       1.613   0.002  -0.150  1.00  0.00           N  
HETATM    5  C4  UNL     1       1.582   1.383  -0.438  1.00  0.00           C  
HETATM    6  C5  UNL     1       2.100   2.318   0.614  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.604  -0.713  -0.854  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.769  -0.889  -2.318  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.957  -1.622  -2.812  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.743  -0.173  -0.585  1.00  0.00           C  
HETATM   11  O1  UNL     1      -1.325   0.856  -1.294  1.00  0.00           O  
HETATM   12  N2  UNL     1      -1.461  -0.677   0.377  1.00  0.00           N  
HETATM   13  C10 UNL     1      -2.763  -0.213   0.696  1.00  0.00           C  
HETATM   14  C11 UNL     1      -3.915  -0.846   0.286  1.00  0.00           C  
HETATM   15  C12 UNL     1      -3.762  -2.074  -0.534  1.00  0.00           C  
HETATM   16  C13 UNL     1      -5.177  -0.386   0.603  1.00  0.00           C  
HETATM   17  C14 UNL     1      -5.313   0.742   1.354  1.00  0.00           C  
HETATM   18  C15 UNL     1      -4.175   1.413   1.790  1.00  0.00           C  
HETATM   19  C16 UNL     1      -2.930   0.942   1.466  1.00  0.00           C  
HETATM   20  C17 UNL     1      -1.715   1.675   1.946  1.00  0.00           C  
HETATM   21  H1  UNL     1       5.777  -0.384   1.685  1.00  0.00           H  
HETATM   22  H2  UNL     1       4.990  -1.973   1.479  1.00  0.00           H  
HETATM   23  H3  UNL     1       5.511  -0.951   0.016  1.00  0.00           H  
HETATM   24  H4  UNL     1       3.330  -0.376   2.061  1.00  0.00           H  
HETATM   25  H5  UNL     1       4.083   0.847   0.873  1.00  0.00           H  
HETATM   26  H6  UNL     1       2.710  -1.718   0.102  1.00  0.00           H  
HETATM   27  H7  UNL     1       3.446  -0.561  -1.037  1.00  0.00           H  
HETATM   28  H8  UNL     1       0.555   1.706  -0.674  1.00  0.00           H  
HETATM   29  H9  UNL     1       2.161   1.651  -1.372  1.00  0.00           H  
HETATM   30  H10 UNL     1       1.344   3.161   0.708  1.00  0.00           H  
HETATM   31  H11 UNL     1       2.092   1.857   1.610  1.00  0.00           H  
HETATM   32  H12 UNL     1       3.029   2.856   0.339  1.00  0.00           H  
HETATM   33  H13 UNL     1       0.585  -1.815  -0.461  1.00  0.00           H  
HETATM   34  H14 UNL     1      -0.143  -1.461  -2.675  1.00  0.00           H  
HETATM   35  H15 UNL     1       0.710   0.063  -2.895  1.00  0.00           H  
HETATM   36  H16 UNL     1       2.737  -0.921  -3.234  1.00  0.00           H  
HETATM   37  H17 UNL     1       2.381  -2.379  -2.127  1.00  0.00           H  
HETATM   38  H18 UNL     1       1.682  -2.249  -3.730  1.00  0.00           H  
HETATM   39  H19 UNL     1      -1.912   1.577  -0.944  1.00  0.00           H  
HETATM   40  H20 UNL     1      -3.456  -2.927   0.100  1.00  0.00           H  
HETATM   41  H21 UNL     1      -3.033  -1.895  -1.375  1.00  0.00           H  
HETATM   42  H22 UNL     1      -4.725  -2.278  -1.035  1.00  0.00           H  
HETATM   43  H23 UNL     1      -6.069  -0.894   0.272  1.00  0.00           H  
HETATM   44  H24 UNL     1      -6.306   1.110   1.607  1.00  0.00           H  
HETATM   45  H25 UNL     1      -4.310   2.308   2.386  1.00  0.00           H  
HETATM   46  H26 UNL     1      -0.793   1.087   1.740  1.00  0.00           H  
HETATM   47  H27 UNL     1      -1.651   2.649   1.381  1.00  0.00           H  
HETATM   48  H28 UNL     1      -1.809   1.962   3.013  1.00  0.00           H  
CONECT    1    2   21   22   23
CONECT    2    3   24   25
CONECT    3    4   26   27
CONECT    4    5    7
CONECT    5    6   28   29
CONECT    6   30   31   32
CONECT    7    8   10   33
CONECT    8    9   34   35
CONECT    9   36   37   38
CONECT   10   11   12   12
CONECT   11   39
CONECT   12   13
CONECT   13   14   14   19
CONECT   14   15   16
CONECT   15   40   41   42
CONECT   16   17   17   43
CONECT   17   18   44
CONECT   18   19   19   45
CONECT   19   20
CONECT   20   46   47   48
END

HMDB0252097
     RDKit          3D
Etidocaine
 48 48  0  0  0  0  0  0  0  0999 V2000
    5.0914   -0.9746    1.0404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7595   -0.1994    1.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8865   -0.6147   -0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6132    0.0016   -0.1498 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5818    1.3834   -0.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1003    2.3177    0.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6041   -0.7127   -0.8535 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7689   -0.8893   -2.3175 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9572   -1.6220   -2.8118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7431   -0.1735   -0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3252    0.8563   -1.2937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4612   -0.6768    0.3775 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7628   -0.2126    0.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9147   -0.8458    0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7620   -2.0742   -0.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1773   -0.3860    0.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3134    0.7421    1.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1754    1.4132    1.7902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9303    0.9422    1.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7148    1.6753    1.9460 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7772   -0.3839    1.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9904   -1.9728    1.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5108   -0.9509    0.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3300   -0.3760    2.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0832    0.8467    0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7105   -1.7177    0.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4459   -0.5614   -1.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5548    1.7060   -0.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1611    1.6508   -1.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3441    3.1614    0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0916    1.8567    1.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0292    2.8559    0.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5847   -1.8153   -0.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1425   -1.4614   -2.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7100    0.0630   -2.8949 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7375   -0.9205   -3.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3813   -2.3790   -2.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6816   -2.2494   -3.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9120    1.5766   -0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4564   -2.9272    0.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0326   -1.8955   -1.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7246   -2.2779   -1.0347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0691   -0.8942    0.2718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3065    1.1097    1.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3097    2.3078    2.3859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7934    1.0868    1.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6512    2.6489    1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8085    1.9625    3.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 10 12  2  3
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 19 13  1  0
  1 21  1  0
  1 22  1  0
  1 23  1  0
  2 24  1  0
  2 25  1  0
  3 26  1  0
  3 27  1  0
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
  9 38  1  0
 11 39  1  0
 15 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 17 44  1  0
 18 45  1  0
 20 46  1  0
 20 47  1  0
 20 48  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
(+-)-2-(Ethylpropylamino)-2',6'-butyroxylidide	ChEBI
(+-)-N-(2,6-Dimethylphenyl)-2-(ethylpropylamino)butanamide	ChEBI
Etidocaina	ChEBI
Etidocainum	ChEBI
Duranest	MeSH
2-(ethylpropylamino)-2',6'-Butyroxylidide	MeSH

Chemical Formula

C₁₇H₂₈N₂O

Average Molecular Weight

276.417

Monoisotopic Molecular Weight

276.220163528

IUPAC Name

N-(2,6-dimethylphenyl)-2-[ethyl(propyl)amino]butanimidic acid

Traditional Name

etidocaine product

CAS Registry Number

Not Available

SMILES

CCCN(CC)C(CC)C(O)=NC1=C(C)C=CC=C1C

InChI Identifier

InChI=1S/C17H28N2O/c1-6-12-19(8-3)15(7-2)17(20)18-16-13(4)10-9-11-14(16)5/h9-11,15H,6-8,12H2,1-5H3,(H,18,20)

InChI Key

VTUSIVBDOCDNHS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acid amides

Alternative Parents

Substituents

Alpha-amino acid amide
Anilide
N-arylamide
M-xylene
Xylene
Monocyclic benzene moiety
Fatty amide
Benzenoid
Fatty acyl
Carboxamide group
Secondary carboxylic acid amide
Tertiary amine
Tertiary aliphatic amine
Amine
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic nitrogen compound
Carbonyl group
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

amino acid amide (CHEBI:4904 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0252097)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.66	ALOGPS
logP	2.78	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	4.97	ChemAxon
pKa (Strongest Basic)	9.4	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	35.83 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	88.23 m³·mol⁻¹	ChemAxon
Polarizability	33.38 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	171.452	30932474
DeepCCS	[M-H]-	169.094	30932474
DeepCCS	[M-2H]-	201.98	30932474
DeepCCS	[M+Na]+	177.545	30932474
AllCCS	[M+H]+	170.7	32859911
AllCCS	[M+H-H2O]+	167.5	32859911
AllCCS	[M+NH4]+	173.7	32859911
AllCCS	[M+Na]+	174.5	32859911
AllCCS	[M-H]-	172.4	32859911
AllCCS	[M+Na-2H]-	173.1	32859911
AllCCS	[M+HCOO]-	174.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Etidocaine	CCCN(CC)C(CC)C(O)=NC1=C(C)C=CC=C1C	2452.5	Standard polar	33892256
Etidocaine	CCCN(CC)C(CC)C(O)=NC1=C(C)C=CC=C1C	2002.1	Standard non polar	33892256
Etidocaine	CCCN(CC)C(CC)C(O)=NC1=C(C)C=CC=C1C	1954.8	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Etidocaine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fmj-3910000000-db88968f7e8b8521d31a	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Etidocaine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Etidocaine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Etidocaine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etidocaine 10V, Positive-QTOF	splash10-00b9-1970000000-c8e2000362b4a51d8261	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etidocaine 20V, Positive-QTOF	splash10-00fr-1900000000-c11c0eca2c66f7aa9c69	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etidocaine 40V, Positive-QTOF	splash10-0006-9300000000-3baddd74621733d93461	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etidocaine 10V, Negative-QTOF	splash10-004i-0290000000-e315f2652a3b1978535d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etidocaine 20V, Negative-QTOF	splash10-05dr-1950000000-7de019524f03a938804b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etidocaine 40V, Negative-QTOF	splash10-00xr-4900000000-15702a2a8dffb90723f7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etidocaine 10V, Positive-QTOF	splash10-004i-0960000000-a33b9f17585a221289f9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etidocaine 20V, Positive-QTOF	splash10-0ufr-1900000000-f049bccb62b254931d28	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etidocaine 40V, Positive-QTOF	splash10-0gvo-6900000000-81ad97f4b02324678b63	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etidocaine 10V, Negative-QTOF	splash10-004i-0090000000-5d9d72791f8fcf054eaa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etidocaine 20V, Negative-QTOF	splash10-00or-1930000000-46124d3bcd87b2bb4ec5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Etidocaine 40V, Negative-QTOF	splash10-014i-4900000000-db07b84ccbeb36002565	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB08987

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C07530

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Etidocaine

METLIN ID

Not Available

PubChem Compound

37497

PDB ID

Not Available

ChEBI ID

4904

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Etidocaine (HMDB0252097)

MOL for HMDB0252097 (Etidocaine)

3D MOL for HMDB0252097 (Etidocaine)

3D SDF for HMDB0252097 (Etidocaine)

3D-SDF for HMDB0252097 (Etidocaine)

PDB for HMDB0252097 (Etidocaine)

3D PDB for HMDB0252097 (Etidocaine)

SMILES for HMDB0252097 (Etidocaine)

INCHI for HMDB0252097 (Etidocaine)

Structure for HMDB0252097 (Etidocaine)

3D Structure for HMDB0252097 (Etidocaine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra