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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 16:12:30 UTC

Update Date

2021-09-26 23:11:18 UTC

HMDB ID

HMDB0255980

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Oxethazaine

Description

Oxetacaine, also known as strocain, belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine. Based on a literature review very few articles have been published on Oxetacaine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Oxethazaine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Oxethazaine 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


  Mrv1533004241522192D          

 34 35  0  0  0  0            999 V2000
    1.8414   -8.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -6.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.0125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   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
  2  4  1  0  0  0  0
  4  5  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
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  2 11  1  0  0  0  0
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 16 20  1  0  0  0  0
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 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
M  END

HMDB0255980
     RDKit          3D
Oxethazaine
 75 76  0  0  0  0  0  0  0  0999 V2000
    4.3328   -0.3395   -1.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2622   -0.2736   -0.7050 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0505    0.2892   -1.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2277    0.7771   -2.3996 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7169    0.5050   -0.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0100    0.2300    0.3907 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0172    0.7699    1.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5513    2.2040    1.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5407    2.6671    3.0421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0954   -0.7044    0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1290   -0.0787   -0.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4883   -2.1443   -0.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3185   -0.1114   -1.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6592    0.3345   -3.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3968   -1.1054   -2.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4984    0.5931    2.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8426    0.2565    2.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004241522192D          

 34 35  0  0  0  0            999 V2000
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    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 34  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255980

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)CC1=CC=CC=C1)C(C)(C)CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H41N3O3/c1-27(2,19-23-13-9-7-10-14-23)29(5)25(33)21-31(17-18-32)22-26(34)30(6)28(3,4)20-24-15-11-8-12-16-24/h7-16,32H,17-22H2,1-6H3

> <INCHI_KEY>
FTLDJPRFCGDUFH-UHFFFAOYSA-N

> <FORMULA>
C28H41N3O3

> <MOLECULAR_WEIGHT>
467.654

> <EXACT_MASS>
467.314792192

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
52.94561823589641

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2-hydroxyethyl)({[methyl(2-methyl-1-phenylpropan-2-yl)carbamoyl]methyl})amino]-N-methyl-N-(2-methyl-1-phenylpropan-2-yl)acetamide

> <ALOGPS_LOGP>
3.67

> <JCHEM_LOGP>
3.1574251363333317

> <ALOGPS_LOGS>
-4.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.591474572087765

> <JCHEM_PKA_STRONGEST_BASIC>
5.776229604000039

> <JCHEM_POLAR_SURFACE_AREA>
64.09

> <JCHEM_REFRACTIVITY>
138.52999999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mucaine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0255980
     RDKit          3D
Oxethazaine
 75 76  0  0  0  0  0  0  0  0999 V2000
    4.3328   -0.3395   -1.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2622   -0.2736   -0.7050 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0505    0.2892   -1.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2277    0.7771   -2.3996 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7169    0.5050   -0.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0100    0.2300    0.3907 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0172    0.7699    1.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5513    2.2040    1.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5407    2.6671    3.0421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0954   -0.7044    0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1290   -0.0787   -0.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9704    1.1126   -1.0687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2969   -0.7628   -1.1040 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4883   -2.1443   -0.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3185   -0.1114   -1.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6592    0.3345   -3.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3968   -1.1054   -2.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9124    1.1019   -1.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5516    0.8172    0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8567    0.8703    1.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4984    0.5931    2.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8426    0.2565    2.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5365    0.2021    1.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8875    0.4810    0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5815   -0.7277    0.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4388   -1.6900    0.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4814    0.5697    1.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8657   -1.3443    0.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1500   -0.6991    0.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0471   -0.7768   -0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2736   -0.1239   -0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6552    0.6291    1.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7614    0.7163    2.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5610    0.0807    2.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7520   -1.3489   -1.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0867    0.4329   -1.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8567   -0.2007   -2.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0726    0.0388   -1.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4188    1.6322   -1.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8789    0.7451    2.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7641    0.1403    2.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0118    2.8582    1.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6243    2.2161    1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3617    2.6769    3.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4816   -0.9940    1.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6561   -1.6202   -0.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2829   -2.8096   -1.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8346   -2.4163    0.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5231   -2.3645   -0.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2776    1.3853   -3.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7391   -0.2843   -3.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3461    0.3531   -4.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8452   -1.9827   -2.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0204   -1.4350   -1.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9662   -0.6554   -3.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1618    1.8857   -1.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6935    1.4799   -1.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8102    1.1236    1.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9471    0.6372    3.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3275    0.0422    3.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6058   -0.0628    1.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5078    0.4164   -0.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9328   -2.6822    1.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7349   -1.8601    0.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9261   -1.3191    1.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4633    1.0864    1.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6974    1.2218    0.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2091    0.3515    2.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7341   -1.7060    2.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0046   -2.3521    0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8730   -1.3717   -1.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9662   -0.2003   -0.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6100    1.1269    1.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0481    1.3147    2.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9102    0.1750    2.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
  2 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 24 19  1  0
 34 29  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  5 38  1  0
  5 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 14 47  1  0
 14 48  1  0
 14 49  1  0
 16 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 18 57  1  0
 20 58  1  0
 21 59  1  0
 22 60  1  0
 23 61  1  0
 24 62  1  0
 26 63  1  0
 26 64  1  0
 26 65  1  0
 27 66  1  0
 27 67  1  0
 27 68  1  0
 28 69  1  0
 28 70  1  0
 30 71  1  0
 31 72  1  0
 32 73  1  0
 33 74  1  0
 34 75  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       3.437 -15.194   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.897 -12.526   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334 -14.630   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334 -16.170   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667 -18.480   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334 -19.250   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000 -18.480   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000 -16.940   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       4.001 -13.090   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       2.667 -10.780   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.335 -10.780   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       5.335  -9.240   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       4.001  -8.470   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.334  -8.470   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       6.668  -8.470   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       5.335  -6.160   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0       8.002  -6.160   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.542  -4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.462  -4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4   11                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    2   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18                                                            
CONECT   20   16   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27   28                                             
CONECT   26   25                                                            
CONECT   27   25                                                            
CONECT   28   25   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   29                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   70    0
END

COMPND    HMDB0255980
HETATM    1  C1  UNL     1       4.333  -0.340  -1.735  1.00  0.00           C  
HETATM    2  N1  UNL     1       3.262  -0.274  -0.705  1.00  0.00           N  
HETATM    3  C2  UNL     1       2.050   0.289  -1.146  1.00  0.00           C  
HETATM    4  O1  UNL     1       2.228   0.777  -2.400  1.00  0.00           O  
HETATM    5  C3  UNL     1       0.717   0.505  -0.724  1.00  0.00           C  
HETATM    6  N2  UNL     1       0.010   0.230   0.391  1.00  0.00           N  
HETATM    7  C4  UNL     1      -0.017   0.770   1.648  1.00  0.00           C  
HETATM    8  C5  UNL     1      -0.551   2.204   1.727  1.00  0.00           C  
HETATM    9  O2  UNL     1      -0.541   2.667   3.042  1.00  0.00           O  
HETATM   10  C6  UNL     1      -1.095  -0.704   0.119  1.00  0.00           C  
HETATM   11  C7  UNL     1      -2.129  -0.079  -0.704  1.00  0.00           C  
HETATM   12  O3  UNL     1      -1.970   1.113  -1.069  1.00  0.00           O  
HETATM   13  N3  UNL     1      -3.297  -0.763  -1.104  1.00  0.00           N  
HETATM   14  C8  UNL     1      -3.488  -2.144  -0.706  1.00  0.00           C  
HETATM   15  C9  UNL     1      -4.318  -0.111  -1.899  1.00  0.00           C  
HETATM   16  C10 UNL     1      -3.659   0.334  -3.188  1.00  0.00           C  
HETATM   17  C11 UNL     1      -5.397  -1.105  -2.299  1.00  0.00           C  
HETATM   18  C12 UNL     1      -4.912   1.102  -1.219  1.00  0.00           C  
HETATM   19  C13 UNL     1      -5.552   0.817   0.064  1.00  0.00           C  
HETATM   20  C14 UNL     1      -4.857   0.870   1.260  1.00  0.00           C  
HETATM   21  C15 UNL     1      -5.498   0.593   2.450  1.00  0.00           C  
HETATM   22  C16 UNL     1      -6.843   0.257   2.489  1.00  0.00           C  
HETATM   23  C17 UNL     1      -7.536   0.202   1.306  1.00  0.00           C  
HETATM   24  C18 UNL     1      -6.888   0.481   0.118  1.00  0.00           C  
HETATM   25  C19 UNL     1       3.582  -0.728   0.608  1.00  0.00           C  
HETATM   26  C20 UNL     1       2.439  -1.690   0.999  1.00  0.00           C  
HETATM   27  C21 UNL     1       3.481   0.570   1.455  1.00  0.00           C  
HETATM   28  C22 UNL     1       4.866  -1.344   0.957  1.00  0.00           C  
HETATM   29  C23 UNL     1       6.150  -0.699   0.905  1.00  0.00           C  
HETATM   30  C24 UNL     1       7.047  -0.777  -0.128  1.00  0.00           C  
HETATM   31  C25 UNL     1       8.274  -0.124  -0.077  1.00  0.00           C  
HETATM   32  C26 UNL     1       8.655   0.629   1.002  1.00  0.00           C  
HETATM   33  C27 UNL     1       7.761   0.716   2.055  1.00  0.00           C  
HETATM   34  C28 UNL     1       6.561   0.081   2.010  1.00  0.00           C  
HETATM   35  H1  UNL     1       4.752  -1.349  -1.765  1.00  0.00           H  
HETATM   36  H2  UNL     1       5.087   0.433  -1.600  1.00  0.00           H  
HETATM   37  H3  UNL     1       3.857  -0.201  -2.749  1.00  0.00           H  
HETATM   38  H4  UNL     1       0.073   0.039  -1.620  1.00  0.00           H  
HETATM   39  H5  UNL     1       0.419   1.632  -1.008  1.00  0.00           H  
HETATM   40  H6  UNL     1       0.879   0.745   2.242  1.00  0.00           H  
HETATM   41  H7  UNL     1      -0.764   0.140   2.263  1.00  0.00           H  
HETATM   42  H8  UNL     1       0.012   2.858   1.049  1.00  0.00           H  
HETATM   43  H9  UNL     1      -1.624   2.216   1.424  1.00  0.00           H  
HETATM   44  H10 UNL     1       0.362   2.677   3.439  1.00  0.00           H  
HETATM   45  H11 UNL     1      -1.482  -0.994   1.117  1.00  0.00           H  
HETATM   46  H12 UNL     1      -0.656  -1.620  -0.328  1.00  0.00           H  
HETATM   47  H13 UNL     1      -3.283  -2.810  -1.581  1.00  0.00           H  
HETATM   48  H14 UNL     1      -2.835  -2.416   0.161  1.00  0.00           H  
HETATM   49  H15 UNL     1      -4.523  -2.364  -0.406  1.00  0.00           H  
HETATM   50  H16 UNL     1      -3.278   1.385  -3.023  1.00  0.00           H  
HETATM   51  H17 UNL     1      -2.739  -0.284  -3.380  1.00  0.00           H  
HETATM   52  H18 UNL     1      -4.346   0.353  -4.033  1.00  0.00           H  
HETATM   53  H19 UNL     1      -4.845  -1.983  -2.740  1.00  0.00           H  
HETATM   54  H20 UNL     1      -6.020  -1.435  -1.465  1.00  0.00           H  
HETATM   55  H21 UNL     1      -5.966  -0.655  -3.143  1.00  0.00           H  
HETATM   56  H22 UNL     1      -4.162   1.886  -1.130  1.00  0.00           H  
HETATM   57  H23 UNL     1      -5.694   1.480  -1.926  1.00  0.00           H  
HETATM   58  H24 UNL     1      -3.810   1.124   1.311  1.00  0.00           H  
HETATM   59  H25 UNL     1      -4.947   0.637   3.379  1.00  0.00           H  
HETATM   60  H26 UNL     1      -7.328   0.042   3.429  1.00  0.00           H  
HETATM   61  H27 UNL     1      -8.606  -0.063   1.311  1.00  0.00           H  
HETATM   62  H28 UNL     1      -7.508   0.416  -0.781  1.00  0.00           H  
HETATM   63  H29 UNL     1       2.933  -2.682   1.182  1.00  0.00           H  
HETATM   64  H30 UNL     1       1.735  -1.860   0.178  1.00  0.00           H  
HETATM   65  H31 UNL     1       1.926  -1.319   1.874  1.00  0.00           H  
HETATM   66  H32 UNL     1       4.463   1.086   1.401  1.00  0.00           H  
HETATM   67  H33 UNL     1       2.697   1.222   0.987  1.00  0.00           H  
HETATM   68  H34 UNL     1       3.209   0.352   2.475  1.00  0.00           H  
HETATM   69  H35 UNL     1       4.734  -1.706   2.047  1.00  0.00           H  
HETATM   70  H36 UNL     1       5.005  -2.352   0.432  1.00  0.00           H  
HETATM   71  H37 UNL     1       6.873  -1.372  -1.034  1.00  0.00           H  
HETATM   72  H38 UNL     1       8.966  -0.200  -0.912  1.00  0.00           H  
HETATM   73  H39 UNL     1       9.610   1.127   1.022  1.00  0.00           H  
HETATM   74  H40 UNL     1       8.048   1.315   2.929  1.00  0.00           H  
HETATM   75  H41 UNL     1       5.910   0.175   2.894  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3   25
CONECT    3    4    4    5
CONECT    5    6   38   39
CONECT    6    7   10
CONECT    7    8   40   41
CONECT    8    9   42   43
CONECT    9   44
CONECT   10   11   45   46
CONECT   11   12   12   13
CONECT   13   14   15
CONECT   14   47   48   49
CONECT   15   16   17   18
CONECT   16   50   51   52
CONECT   17   53   54   55
CONECT   18   19   56   57
CONECT   19   20   20   24
CONECT   20   21   58
CONECT   21   22   22   59
CONECT   22   23   60
CONECT   23   24   24   61
CONECT   24   62
CONECT   25   26   27   28
CONECT   26   63   64   65
CONECT   27   66   67   68
CONECT   28   29   69   70
CONECT   29   30   30   34
CONECT   30   31   71
CONECT   31   32   32   72
CONECT   32   33   73
CONECT   33   34   34   74
CONECT   34   75
END

HMDB0255980
     RDKit          3D
Oxethazaine
 75 76  0  0  0  0  0  0  0  0999 V2000
    4.3328   -0.3395   -1.7347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2622   -0.2736   -0.7050 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0505    0.2892   -1.1458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2277    0.7771   -2.3996 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7169    0.5050   -0.7241 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0100    0.2300    0.3907 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0172    0.7699    1.6481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5513    2.2040    1.7269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5407    2.6671    3.0421 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0954   -0.7044    0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1290   -0.0787   -0.7044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9704    1.1126   -1.0687 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2969   -0.7628   -1.1040 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4883   -2.1443   -0.7063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3185   -0.1114   -1.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6592    0.3345   -3.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3968   -1.1054   -2.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9124    1.1019   -1.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5516    0.8172    0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8567    0.8703    1.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4984    0.5931    2.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8426    0.2565    2.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5365    0.2021    1.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8875    0.4810    0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5815   -0.7277    0.6076 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4388   -1.6900    0.9986 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4814    0.5697    1.4550 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8657   -1.3443    0.9569 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1500   -0.6991    0.9049 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0471   -0.7768   -0.1279 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2736   -0.1239   -0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6552    0.6291    1.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7614    0.7163    2.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5610    0.0807    2.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7520   -1.3489   -1.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0867    0.4329   -1.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8567   -0.2007   -2.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0726    0.0388   -1.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4188    1.6322   -1.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8789    0.7451    2.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7641    0.1403    2.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0118    2.8582    1.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6243    2.2161    1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3617    2.6769    3.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4816   -0.9940    1.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6561   -1.6202   -0.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2829   -2.8096   -1.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8346   -2.4163    0.1613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5231   -2.3645   -0.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2776    1.3853   -3.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7391   -0.2843   -3.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3461    0.3531   -4.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8452   -1.9827   -2.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0204   -1.4350   -1.4648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9662   -0.6554   -3.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1618    1.8857   -1.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6935    1.4799   -1.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8102    1.1236    1.3108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9471    0.6372    3.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3275    0.0422    3.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6058   -0.0628    1.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5078    0.4164   -0.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9328   -2.6822    1.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7349   -1.8601    0.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9261   -1.3191    1.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4633    1.0864    1.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6974    1.2218    0.9868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2091    0.3515    2.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7341   -1.7060    2.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0046   -2.3521    0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8730   -1.3717   -1.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9662   -0.2003   -0.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6100    1.1269    1.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0481    1.3147    2.9289 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9102    0.1750    2.8945 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  6 10  1  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 15 17  1  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
  2 25  1  0
 25 26  1  0
 25 27  1  0
 25 28  1  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 24 19  1  0
 34 29  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  5 38  1  0
  5 39  1  0
  7 40  1  0
  7 41  1  0
  8 42  1  0
  8 43  1  0
  9 44  1  0
 10 45  1  0
 10 46  1  0
 14 47  1  0
 14 48  1  0
 14 49  1  0
 16 50  1  0
 16 51  1  0
 16 52  1  0
 17 53  1  0
 17 54  1  0
 17 55  1  0
 18 56  1  0
 18 57  1  0
 20 58  1  0
 21 59  1  0
 22 60  1  0
 23 61  1  0
 24 62  1  0
 26 63  1  0
 26 64  1  0
 26 65  1  0
 27 66  1  0
 27 67  1  0
 27 68  1  0
 28 69  1  0
 28 70  1  0
 30 71  1  0
 31 72  1  0
 32 73  1  0
 33 74  1  0
 34 75  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Strocain	Kegg
Oxetacaine	KEGG
2,2'-((2-Hydroxyethyl)imino)bis(N-alpha,alpha-dimethylphenethyl)-N-methylacetamide	MeSH
Mucaine	MeSH
Muthesa	MeSH
Oxaine	MeSH
Robercain R	MeSH
Tepilta	MeSH
Oxetacain	MeSH
Oxethazaine hydrochloride	MeSH
Oxethazaine monohydrochloride	MeSH
Oxethazine	MeSH

Chemical Formula

C₂₈H₄₁N₃O₃

Average Molecular Weight

467.654

Monoisotopic Molecular Weight

467.314792192

IUPAC Name

2-[(2-hydroxyethyl)({[methyl(2-methyl-1-phenylpropan-2-yl)carbamoyl]methyl})amino]-N-methyl-N-(2-methyl-1-phenylpropan-2-yl)acetamide

Traditional Name

mucaine

CAS Registry Number

Not Available

SMILES

CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)CC1=CC=CC=C1)C(C)(C)CC1=CC=CC=C1

InChI Identifier

InChI=1S/C28H41N3O3/c1-27(2,19-23-13-9-7-10-14-23)29(5)25(33)21-31(17-18-32)22-26(34)30(6)28(3,4)20-24-15-11-8-12-16-24/h7-16,32H,17-22H2,1-6H3

InChI Key

FTLDJPRFCGDUFH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenethylamines

Direct Parent

Amphetamines and derivatives

Alternative Parents

Substituents

Alpha-amino acid or derivatives
Amphetamine or derivatives
Phenylpropane
Tertiary carboxylic acid amide
1,2-aminoalcohol
Amino acid or derivatives
Carboxamide group
Tertiary amine
Tertiary aliphatic amine
Carboxylic acid derivative
Alkanolamine
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Organic oxygen compound
Alcohol
Primary alcohol
Organic nitrogen compound
Organic oxide
Amine
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

amino acid amide (CHEBI:31947 )

Ontology

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	3.67	ALOGPS
logP	3.16	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	15.59	ChemAxon
pKa (Strongest Basic)	5.78	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	64.09 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	138.53 m³·mol⁻¹	ChemAxon
Polarizability	52.95 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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
DeepCCS	[M+H]+	209.94	30932474
DeepCCS	[M-H]-	207.582	30932474
DeepCCS	[M-2H]-	240.537	30932474
DeepCCS	[M+Na]+	216.033	30932474
AllCCS	[M+H]+	219.6	32859911
AllCCS	[M+H-H2O]+	217.6	32859911
AllCCS	[M+NH4]+	221.4	32859911
AllCCS	[M+Na]+	221.9	32859911
AllCCS	[M-H]-	215.7	32859911
AllCCS	[M+Na-2H]-	217.6	32859911
AllCCS	[M+HCOO]-	219.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Oxethazaine	CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)CC1=CC=CC=C1)C(C)(C)CC1=CC=CC=C1	3978.7	Standard polar	33892256
Oxethazaine	CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)CC1=CC=CC=C1)C(C)(C)CC1=CC=CC=C1	2480.4	Standard non polar	33892256
Oxethazaine	CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)CC1=CC=CC=C1)C(C)(C)CC1=CC=CC=C1	3453.4	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 - Oxethazaine GC-MS (Non-derivatized) - 70eV, Positive	splash10-000x-3923100000-6f72fb5efb3197520482	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxethazaine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxethazaine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Oxethazaine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Oxethazaine , positive-QTOF	splash10-0002-4921100000-a1f5b0f2bfd88a9426a7	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxethazaine 10V, Positive-QTOF	splash10-016r-1261900000-f22ab8eb341a77092a1e	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxethazaine 20V, Positive-QTOF	splash10-005i-5891100000-c7ded500f370c3f21c45	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxethazaine 40V, Positive-QTOF	splash10-0019-9620000000-405bc06c192d0d75250a	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxethazaine 10V, Negative-QTOF	splash10-014i-0000900000-7092e9ae33e0cf0f423d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxethazaine 20V, Negative-QTOF	splash10-02ta-0421900000-0cae8b30aa46cb40b2b4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Oxethazaine 40V, Negative-QTOF	splash10-08mj-4912100000-ed58cc121a8ea22931a6	2016-08-03	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

DB12532

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4460

KEGG Compound ID

C12552

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Oxetacaine

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

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 Oxethazaine (HMDB0255980)

MOL for HMDB0255980 (Oxethazaine)

3D MOL for HMDB0255980 (Oxethazaine)

3D SDF for HMDB0255980 (Oxethazaine)

3D-SDF for HMDB0255980 (Oxethazaine)

PDB for HMDB0255980 (Oxethazaine)

3D PDB for HMDB0255980 (Oxethazaine)

SMILES for HMDB0255980 (Oxethazaine)

INCHI for HMDB0255980 (Oxethazaine)

Structure for HMDB0255980 (Oxethazaine)

3D Structure for HMDB0255980 (Oxethazaine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra