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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:51 UTC

Update Date

2022-03-07 02:51:50 UTC

HMDB ID

HMDB0015029

Secondary Accession Numbers

HMDB15029

Metabolite Identification

Common Name

Oxybuprocaine

Description

Oxybuprocaine is only found in individuals that have used or taken this drug. It is a local anesthetic, which is used especially in ophthalmology and otolaryngology. Oxybuprocaine binds to sodium channel and reversibly stabilizes the neuronal membrane which decreases its permeability to sodium ions. Depolarization of the neuronal membrane is inhibited thereby blocking the initiation and conduction of nerve impulses.

Structure

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

HMDB0015029
     RDKit          3D
Oxybuprocaine
 50 50  0  0  0  0  0  0  0  0999 V2000
   -8.2701   -0.6563   -0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7833   -0.7137   -0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0482   -0.9527    0.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5582   -1.0211    0.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0135    0.1458    0.1705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7006    0.4014   -0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6925   -0.5272    0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3811   -0.2443   -0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6855   -1.2361   -0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4132   -2.3521    0.4706 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9747   -0.9515   -0.3790 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0874   -1.8468   -0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3456   -1.2556   -0.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7012    0.0227   -0.0286 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8425    0.5582   -0.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1133    1.9794   -0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1719   -0.3826    1.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4487    0.8059    2.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1126    1.0103   -0.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1105    1.9422   -0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4233    1.6621   -0.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4644    2.6282   -0.8328 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8740   -0.9329   -1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5743    0.3723    0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5443   -1.3697    0.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6045   -1.5482   -1.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4889    0.2114   -0.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2826   -0.1780    1.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3955   -1.9248    1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1282   -1.1823    1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2757   -1.9180    0.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9234   -1.5129    0.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -2.8215   -0.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449   -2.0875    0.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1778   -1.9639   -0.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3522   -1.0439   -1.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7200   -0.0785   -0.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7096    0.3453   -1.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8018    2.1227    0.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1908    2.5980   -0.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5578    2.5096   -1.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0982   -1.0232    1.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3783   -0.9678    1.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9674    1.7028    1.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5462    0.9219    2.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0694    0.5672    3.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9276    1.2322   -1.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8762    2.9364   -1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9341    3.0837    0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8127    2.9337   -1.7574 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
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
  8 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21  6  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  7 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 22 49  1  0
 22 50  1  0
M  END

892
  Mrv0541 02231215052D          

 22 22  0  0  0  0            999 V2000
    4.9509   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -3.0938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 17  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3 17  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 20  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 21 22  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015029

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCOC1=C(N)C=CC(=C1)C(=O)OCCN(CC)CC

> <INCHI_IDENTIFIER>
InChI=1S/C17H28N2O3/c1-4-7-11-21-16-13-14(8-9-15(16)18)17(20)22-12-10-19(5-2)6-3/h8-9,13H,4-7,10-12,18H2,1-3H3

> <INCHI_KEY>
CMHHMUWAYWTMGS-UHFFFAOYSA-N

> <FORMULA>
C17H28N2O3

> <MOLECULAR_WEIGHT>
308.4158

> <EXACT_MASS>
308.209992772

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
35.831467268043

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(diethylamino)ethyl 4-amino-3-butoxybenzoate

> <ALOGPS_LOGP>
3.30

> <JCHEM_LOGP>
3.0462850066666673

> <ALOGPS_LOGS>
-2.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.758059209886714

> <JCHEM_PKA_STRONGEST_BASIC>
8.961552187278182

> <JCHEM_POLAR_SURFACE_AREA>
64.79

> <JCHEM_REFRACTIVITY>
90.63680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxybuprocaine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015029
     RDKit          3D
Oxybuprocaine
 50 50  0  0  0  0  0  0  0  0999 V2000
   -8.2701   -0.6563   -0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7833   -0.7137   -0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0482   -0.9527    0.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5582   -1.0211    0.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0135    0.1458    0.1705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7006    0.4014   -0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6925   -0.5272    0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3811   -0.2443   -0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6855   -1.2361   -0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4132   -2.3521    0.4706 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9747   -0.9515   -0.3790 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0874   -1.8468   -0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3456   -1.2556   -0.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7012    0.0227   -0.0286 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8425    0.5582   -0.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1133    1.9794   -0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1719   -0.3826    1.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4487    0.8059    2.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1126    1.0103   -0.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1105    1.9422   -0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4233    1.6621   -0.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4644    2.6282   -0.8328 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8740   -0.9329   -1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5743    0.3723    0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5443   -1.3697    0.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6045   -1.5482   -1.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4889    0.2114   -0.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2826   -0.1780    1.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3955   -1.9248    1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1282   -1.1823    1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2757   -1.9180    0.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9234   -1.5129    0.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -2.8215   -0.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449   -2.0875    0.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1778   -1.9639   -0.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3522   -1.0439   -1.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7200   -0.0785   -0.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7096    0.3453   -1.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8018    2.1227    0.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1908    2.5980   -0.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5578    2.5096   -1.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0982   -1.0232    1.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3783   -0.9678    1.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9674    1.7028    1.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5462    0.9219    2.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0694    0.5672    3.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9276    1.2322   -1.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8762    2.9364   -1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9341    3.0837    0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8127    2.9337   -1.7574 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
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
  8 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21  6  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  7 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 22 49  1  0
 22 50  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 892                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       9.242  -2.695   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       6.574   3.465   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      10.576  -0.385   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      11.909  -5.775   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0       3.907   1.925   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      10.576  -5.005   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.909  -7.315   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.243  -5.005   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.576  -3.465   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.243  -8.085   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.577  -5.775   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.908   5.775   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.908   4.235   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.242   6.545   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.574   1.925   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.908  -0.385   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.242  -1.155   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.908   1.155   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.241   1.155   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.242   8.085   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.574  -1.155   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.241  -0.385   0.000  0.00  0.00           C+0
CONECT    1    9   17                                                       
CONECT    2   13   15                                                       
CONECT    3   17                                                            
CONECT    4    6    7    8                                                  
CONECT    5   19                                                            
CONECT    6    4    9                                                       
CONECT    7    4   10                                                       
CONECT    8    4   11                                                       
CONECT    9    1    6                                                       
CONECT   10    7                                                            
CONECT   11    8                                                            
CONECT   12   13   14                                                       
CONECT   13    2   12                                                       
CONECT   14   12   20                                                       
CONECT   15    2   18   19                                                  
CONECT   16   17   18   21                                                  
CONECT   17    1    3   16                                                  
CONECT   18   15   16                                                       
CONECT   19    5   15   22                                                  
CONECT   20   14                                                            
CONECT   21   16   22                                                       
CONECT   22   19   21                                                       
MASTER        0    0    0    0    0    0    0    0   22    0   44    0
END

COMPND    HMDB0015029
HETATM    1  C1  UNL     1      -8.270  -0.656  -0.137  1.00  0.00           C  
HETATM    2  C2  UNL     1      -6.783  -0.714  -0.420  1.00  0.00           C  
HETATM    3  C3  UNL     1      -6.048  -0.953   0.886  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.558  -1.021   0.692  1.00  0.00           C  
HETATM    5  O1  UNL     1      -4.013   0.146   0.170  1.00  0.00           O  
HETATM    6  C5  UNL     1      -2.701   0.401  -0.127  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.693  -0.527   0.063  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.381  -0.244  -0.246  1.00  0.00           C  
HETATM    9  C8  UNL     1       0.685  -1.236  -0.033  1.00  0.00           C  
HETATM   10  O2  UNL     1       0.413  -2.352   0.471  1.00  0.00           O  
HETATM   11  O3  UNL     1       1.975  -0.951  -0.379  1.00  0.00           O  
HETATM   12  C9  UNL     1       3.087  -1.847  -0.210  1.00  0.00           C  
HETATM   13  C10 UNL     1       4.346  -1.256  -0.715  1.00  0.00           C  
HETATM   14  N1  UNL     1       4.701   0.023  -0.029  1.00  0.00           N  
HETATM   15  C11 UNL     1       5.842   0.558  -0.790  1.00  0.00           C  
HETATM   16  C12 UNL     1       6.113   1.979  -0.472  1.00  0.00           C  
HETATM   17  C13 UNL     1       5.172  -0.383   1.322  1.00  0.00           C  
HETATM   18  C14 UNL     1       5.449   0.806   2.182  1.00  0.00           C  
HETATM   19  C15 UNL     1      -0.113   1.010  -0.757  1.00  0.00           C  
HETATM   20  C16 UNL     1      -1.111   1.942  -0.950  1.00  0.00           C  
HETATM   21  C17 UNL     1      -2.423   1.662  -0.641  1.00  0.00           C  
HETATM   22  N2  UNL     1      -3.464   2.628  -0.833  1.00  0.00           N  
HETATM   23  H1  UNL     1      -8.874  -0.933  -1.038  1.00  0.00           H  
HETATM   24  H2  UNL     1      -8.574   0.372   0.204  1.00  0.00           H  
HETATM   25  H3  UNL     1      -8.544  -1.370   0.679  1.00  0.00           H  
HETATM   26  H4  UNL     1      -6.605  -1.548  -1.131  1.00  0.00           H  
HETATM   27  H5  UNL     1      -6.489   0.211  -0.935  1.00  0.00           H  
HETATM   28  H6  UNL     1      -6.283  -0.178   1.631  1.00  0.00           H  
HETATM   29  H7  UNL     1      -6.395  -1.925   1.281  1.00  0.00           H  
HETATM   30  H8  UNL     1      -4.128  -1.182   1.724  1.00  0.00           H  
HETATM   31  H9  UNL     1      -4.276  -1.918   0.128  1.00  0.00           H  
HETATM   32  H10 UNL     1      -1.923  -1.513   0.465  1.00  0.00           H  
HETATM   33  H11 UNL     1       2.847  -2.822  -0.719  1.00  0.00           H  
HETATM   34  H12 UNL     1       3.145  -2.087   0.851  1.00  0.00           H  
HETATM   35  H13 UNL     1       5.178  -1.964  -0.507  1.00  0.00           H  
HETATM   36  H14 UNL     1       4.352  -1.044  -1.801  1.00  0.00           H  
HETATM   37  H15 UNL     1       6.720  -0.079  -0.472  1.00  0.00           H  
HETATM   38  H16 UNL     1       5.710   0.345  -1.877  1.00  0.00           H  
HETATM   39  H17 UNL     1       6.802   2.123   0.371  1.00  0.00           H  
HETATM   40  H18 UNL     1       5.191   2.598  -0.282  1.00  0.00           H  
HETATM   41  H19 UNL     1       6.558   2.510  -1.385  1.00  0.00           H  
HETATM   42  H20 UNL     1       6.098  -1.023   1.186  1.00  0.00           H  
HETATM   43  H21 UNL     1       4.378  -0.968   1.787  1.00  0.00           H  
HETATM   44  H22 UNL     1       4.967   1.703   1.817  1.00  0.00           H  
HETATM   45  H23 UNL     1       6.546   0.922   2.314  1.00  0.00           H  
HETATM   46  H24 UNL     1       5.069   0.567   3.245  1.00  0.00           H  
HETATM   47  H25 UNL     1       0.928   1.232  -1.002  1.00  0.00           H  
HETATM   48  H26 UNL     1      -0.876   2.936  -1.359  1.00  0.00           H  
HETATM   49  H27 UNL     1      -3.934   3.084   0.007  1.00  0.00           H  
HETATM   50  H28 UNL     1      -3.813   2.934  -1.757  1.00  0.00           H  
CONECT    1    2   23   24   25
CONECT    2    3   26   27
CONECT    3    4   28   29
CONECT    4    5   30   31
CONECT    5    6
CONECT    6    7    7   21
CONECT    7    8   32
CONECT    8    9   19   19
CONECT    9   10   10   11
CONECT   11   12
CONECT   12   13   33   34
CONECT   13   14   35   36
CONECT   14   15   17
CONECT   15   16   37   38
CONECT   16   39   40   41
CONECT   17   18   42   43
CONECT   18   44   45   46
CONECT   19   20   47
CONECT   20   21   21   48
CONECT   21   22
CONECT   22   49   50
END

HMDB0015029
     RDKit          3D
Oxybuprocaine
 50 50  0  0  0  0  0  0  0  0999 V2000
   -8.2701   -0.6563   -0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7833   -0.7137   -0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0482   -0.9527    0.8857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5582   -1.0211    0.6919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0135    0.1458    0.1705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7006    0.4014   -0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6925   -0.5272    0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3811   -0.2443   -0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6855   -1.2361   -0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4132   -2.3521    0.4706 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9747   -0.9515   -0.3790 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0874   -1.8468   -0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3456   -1.2556   -0.7154 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7012    0.0227   -0.0286 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8425    0.5582   -0.7900 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1133    1.9794   -0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1719   -0.3826    1.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4487    0.8059    2.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1126    1.0103   -0.7573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1105    1.9422   -0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4233    1.6621   -0.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4644    2.6282   -0.8328 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8740   -0.9329   -1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5743    0.3723    0.2042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5443   -1.3697    0.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6045   -1.5482   -1.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4889    0.2114   -0.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2826   -0.1780    1.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3955   -1.9248    1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1282   -1.1823    1.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2757   -1.9180    0.1276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9234   -1.5129    0.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8469   -2.8215   -0.7195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449   -2.0875    0.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1778   -1.9639   -0.5068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3522   -1.0439   -1.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7200   -0.0785   -0.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7096    0.3453   -1.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8018    2.1227    0.3706 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1908    2.5980   -0.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5578    2.5096   -1.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0982   -1.0232    1.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3783   -0.9678    1.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9674    1.7028    1.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5462    0.9219    2.3144 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0694    0.5672    3.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9276    1.2322   -1.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8762    2.9364   -1.3593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9341    3.0837    0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8127    2.9337   -1.7574 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
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 14 17  1  0
 17 18  1  0
  8 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21  6  1  0
  1 23  1  0
  1 24  1  0
  1 25  1  0
  2 26  1  0
  2 27  1  0
  3 28  1  0
  3 29  1  0
  4 30  1  0
  4 31  1  0
  7 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 15 37  1  0
 15 38  1  0
 16 39  1  0
 16 40  1  0
 16 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 20 48  1  0
 22 49  1  0
 22 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4-Amino-3-butoxy-2-(diethylamino)ethyl ester benzoic acid	ChEBI
4-Amino-3-butoxy-benzoic acid 2-diethylamino-ethyl ester	ChEBI
4-Amino-3-N-butoxy-benzoesaeure-diaethylaminoaethylester	ChEBI
Benoxil	ChEBI
Benoxinate	ChEBI
Butoxyaminobenzoyldiethylaminoethanol	ChEBI
Oxbarukain	ChEBI
Oxibuprocaina	ChEBI
Oxibuprokain	ChEBI
Oxybucaine	ChEBI
Oxybuprocainum	ChEBI
Oxyriprocaine	ChEBI
Monofree oxybuprocaine	Kegg
4-Amino-3-butoxy-2-(diethylamino)ethyl ester benzoate	Generator
4-Amino-3-butoxy-benzoate 2-diethylamino-ethyl ester	Generator
Benoxinic acid	Generator
Oxibuprocainum	HMDB
Benoxinate hydrochloride	HMDB
Novesin	HMDB
Novescine	HMDB
Butoxyprocaine	HMDB
Diethylaminoethyl-4-amino-3-butoxybenzoate	HMDB
Benoxinate dihydrochloride	HMDB
Benoxinate monohydrochloride	HMDB

Chemical Formula

C₁₇H₂₈N₂O₃

Average Molecular Weight

308.4158

Monoisotopic Molecular Weight

308.209992772

IUPAC Name

2-(diethylamino)ethyl 4-amino-3-butoxybenzoate

Traditional Name

oxybuprocaine

CAS Registry Number

99-43-4

SMILES

CCCCOC1=C(N)C=CC(=C1)C(=O)OCCN(CC)CC

InChI Identifier

InChI=1S/C17H28N2O3/c1-4-7-11-21-16-13-14(8-9-15(16)18)17(20)22-12-10-19(5-2)6-3/h8-9,13H,4-7,10-12,18H2,1-3H3

InChI Key

CMHHMUWAYWTMGS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acid esters

Alternative Parents

Substituents

Aminobenzoic acid or derivatives
Benzoate ester
Aminophenyl ether
Phenoxy compound
Benzoyl
Aniline or substituted anilines
Phenol ether
Alkyl aryl ether
Amino acid or derivatives
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid ester
Carboxylic acid derivative
Ether
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Primary amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

tertiary amino compound (CHEBI:309594 )
substituted aniline (CHEBI:309594 )
benzoate ester (CHEBI:309594 )
amino acid ester (CHEBI:309594 )

Ontology

Not Available

Urine (PMID: 21059682)

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Cellular substructure

Process

Naturally occurring process

Biological process

Biochemical pathway

Drug action pathway

Oxybuprocaine Action Pathway (PathBank: SMP0000400)

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	216.5 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.54 g/L	Not Available
LogP	3.1	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.54 g/L	ALOGPS
logP	3.3	ALOGPS
logP	3.05	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	19.76	ChemAxon
pKa (Strongest Basic)	8.96	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	64.79 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	90.64 m³·mol⁻¹	ChemAxon
Polarizability	35.83 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	174.676	31661259
DarkChem	[M-H]-	171.266	31661259
DeepCCS	[M+H]+	177.708	30932474
DeepCCS	[M-H]-	175.35	30932474
DeepCCS	[M-2H]-	208.235	30932474
DeepCCS	[M+Na]+	183.801	30932474
AllCCS	[M+H]+	176.5	32859911
AllCCS	[M+H-H2O]+	173.6	32859911
AllCCS	[M+NH4]+	179.2	32859911
AllCCS	[M+Na]+	180.0	32859911
AllCCS	[M-H]-	176.4	32859911
AllCCS	[M+Na-2H]-	177.2	32859911
AllCCS	[M+HCOO]-	178.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Oxybuprocaine	CCCCOC1=C(N)C=CC(=C1)C(=O)OCCN(CC)CC	3555.5	Standard polar	33892256
Oxybuprocaine	CCCCOC1=C(N)C=CC(=C1)C(=O)OCCN(CC)CC	2480.3	Standard non polar	33892256
Oxybuprocaine	CCCCOC1=C(N)C=CC(=C1)C(=O)OCCN(CC)CC	2457.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Oxybuprocaine,1TMS,isomer #1	CCCCOC1=CC(C(=O)OCCN(CC)CC)=CC=C1N[Si](C)(C)C	2578.0	Semi standard non polar	33892256
Oxybuprocaine,1TMS,isomer #1	CCCCOC1=CC(C(=O)OCCN(CC)CC)=CC=C1N[Si](C)(C)C	2529.2	Standard non polar	33892256
Oxybuprocaine,1TMS,isomer #1	CCCCOC1=CC(C(=O)OCCN(CC)CC)=CC=C1N[Si](C)(C)C	3120.9	Standard polar	33892256
Oxybuprocaine,2TMS,isomer #1	CCCCOC1=CC(C(=O)OCCN(CC)CC)=CC=C1N([Si](C)(C)C)[Si](C)(C)C	2521.7	Semi standard non polar	33892256
Oxybuprocaine,2TMS,isomer #1	CCCCOC1=CC(C(=O)OCCN(CC)CC)=CC=C1N([Si](C)(C)C)[Si](C)(C)C	2564.5	Standard non polar	33892256
Oxybuprocaine,2TMS,isomer #1	CCCCOC1=CC(C(=O)OCCN(CC)CC)=CC=C1N([Si](C)(C)C)[Si](C)(C)C	2856.6	Standard polar	33892256
Oxybuprocaine,1TBDMS,isomer #1	CCCCOC1=CC(C(=O)OCCN(CC)CC)=CC=C1N[Si](C)(C)C(C)(C)C	2749.3	Semi standard non polar	33892256
Oxybuprocaine,1TBDMS,isomer #1	CCCCOC1=CC(C(=O)OCCN(CC)CC)=CC=C1N[Si](C)(C)C(C)(C)C	2743.1	Standard non polar	33892256
Oxybuprocaine,1TBDMS,isomer #1	CCCCOC1=CC(C(=O)OCCN(CC)CC)=CC=C1N[Si](C)(C)C(C)(C)C	3186.8	Standard polar	33892256
Oxybuprocaine,2TBDMS,isomer #1	CCCCOC1=CC(C(=O)OCCN(CC)CC)=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2914.6	Semi standard non polar	33892256
Oxybuprocaine,2TBDMS,isomer #1	CCCCOC1=CC(C(=O)OCCN(CC)CC)=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2909.8	Standard non polar	33892256
Oxybuprocaine,2TBDMS,isomer #1	CCCCOC1=CC(C(=O)OCCN(CC)CC)=CC=C1N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3032.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Oxybuprocaine GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-9320000000-9e6c5bbd587418179c4b	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxybuprocaine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxybuprocaine , positive-QTOF	splash10-000l-2910000000-8a2be292eaed70f08bb5	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxybuprocaine 10V, Positive-QTOF	splash10-0a4i-4937000000-ef85e92c8ad3ea649c72	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxybuprocaine 20V, Positive-QTOF	splash10-0zfr-5930000000-ae6fdd60cca0d58db4cc	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxybuprocaine 40V, Positive-QTOF	splash10-0a4i-9200000000-cfc5e54a39a2628168d8	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxybuprocaine 10V, Negative-QTOF	splash10-0a4i-4489000000-b9c173314aba369f1869	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxybuprocaine 20V, Negative-QTOF	splash10-0pb9-4982000000-f6aebe7b807e7905ae5a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxybuprocaine 40V, Negative-QTOF	splash10-0a4i-4910000000-e4458753a2d193e59118	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxybuprocaine 10V, Positive-QTOF	splash10-0pb9-0329000000-83b10169e6afd9c993a3	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxybuprocaine 20V, Positive-QTOF	splash10-0udi-1952000000-30c42fd5621143767a6b	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxybuprocaine 40V, Positive-QTOF	splash10-0udr-4900000000-191d2b6779db0e509f50	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxybuprocaine 10V, Negative-QTOF	splash10-0a4i-0149000000-438b1ea49968d1d61586	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxybuprocaine 20V, Negative-QTOF	splash10-0udi-1941000000-9dca42d9b26a8caec7b6	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxybuprocaine 40V, Negative-QTOF	splash10-0zfu-1910000000-b954ddd41f6af2685bcd	2021-10-11	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Oxybuprocaine Action Pathway		Not Available

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00892	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB00892	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB00892

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4472

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Oxybuprocaine

METLIN ID

Not Available

PubChem Compound

4633

PDB ID

Not Available

ChEBI ID

309594

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

Not Available

Enzymes

Enzyme Details

1. Cholinesterase

General function:: Involved in carboxylesterase activity
Specific function:: Esterase with broad substrate specificity. Contributes to the inactivation of the neurotransmitter acetylcholine. Can degrade neurotoxic organophosphate esters.
Gene Name:: BCHE
Uniprot ID:: P06276
Molecular weight:: 68417.575

References

Draeger J, Schloot W, Wirt H: Interindividual differences of corneal sensitivity. Genetic aspects. Ophthalmic Paediatr Genet. 1985 Aug;6(1-2):291-5. [PubMed:4069587 ]
Dubbels R, Schloot W: Studies on the metabolism of benoxinate by human pseudocholinesterase. Metab Pediatr Syst Ophthalmol. 1983;7(1):37-43. [PubMed:6621359 ]

Enzyme Details

2. Sodium channel protein type 10 subunit alpha

General function:: Involved in ion channel activity
Specific function:: This protein mediates the voltage-dependent sodium ion permeability of excitable membranes. Assuming opened or closed conformations in response to the voltage difference across the membrane, the protein forms a sodium-selective channel through which sodium ions may pass in accordance with their electrochemical gradient. It is a tetrodotoxin-resistant sodium channel isoform. Its electrophysiological properties vary depending on the type of the associated beta subunits (in vitro). Plays a role in neuropathic pain mechanisms
Gene Name:: SCN10A
Uniprot ID:: Q9Y5Y9
Molecular weight:: 220623.6

References

Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284 ]
Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423 ]
Hung CH, Wang JJ, Chen YC, Chu CC, Chen YW: Intrathecal oxybuprocaine and proxymetacaine produced potent and long-lasting spinal anesthesia in rats. Neurosci Lett. 2009 May 1;454(3):249-53. doi: 10.1016/j.neulet.2009.03.018. Epub 2009 Mar 11. [PubMed:19429093 ]

Showing metabocard for Oxybuprocaine (HMDB0015029)

MOL for HMDB0015029 (Oxybuprocaine)

3D MOL for HMDB0015029 (Oxybuprocaine)

3D SDF for HMDB0015029 (Oxybuprocaine)

3D-SDF for HMDB0015029 (Oxybuprocaine)

PDB for HMDB0015029 (Oxybuprocaine)

3D PDB for HMDB0015029 (Oxybuprocaine)

SMILES for HMDB0015029 (Oxybuprocaine)

INCHI for HMDB0015029 (Oxybuprocaine)

Structure for HMDB0015029 (Oxybuprocaine)

3D Structure for HMDB0015029 (Oxybuprocaine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

Enzymes

References

References