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Showing metabocard for Ethinamate (HMDB0015165)

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enzymes (2) Show 2 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:51 UTC
Update Date2023-02-21 17:18:25 UTC
HMDB IDHMDB0015165
Secondary Accession Numbers
  • HMDB15165
Metabolite Identification
Common NameEthinamate
DescriptionEthinamate, also known as valmid or etinamato, belongs to the class of organic compounds known as ynones. These are organic compounds containing the ynone functional group, an alpha,beta unsaturated ketone group with the general structure RC#C-C(=O)R' (R' not H). Ethinamate is a drug which is used for the short-term treatment of insomnia, however, it generally has been replaced by other sedative-hypnotic agents. Ethinamate is an extremely weak acidic (essentially neutral) compound (based on its pKa). Ethinamate is a potentially toxic compound. A carbamate ester that is the 1-vinylcyclohexyl ester of carbamic acid.
Structure
Data?1676999905
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0015165 (Ethinamate)

1031
  Mrv0541 02231215112D          

 12 12  0  0  0  0            999 V2000
    3.1433    0.6035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3808   -0.1110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3808    1.3180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308   -0.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163   -0.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453   -0.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163   -1.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453   -1.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308   -1.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3183    0.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683    0.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058    1.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
 10 12  3  0  0  0  0
M  END
Download

3D MOL for HMDB0015165 (Ethinamate)

HMDB0015165
     RDKit          3D
Ethinamate
 25 25  0  0  0  0  0  0  0  0999 V2000
   -0.6416   -2.2401    1.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2063   -1.3950    1.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3527   -0.3624    0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7380   -0.5316    0.2424 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6496    0.2107   -0.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0473    0.0036   -0.4266 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2145    1.1451   -1.1849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0610    0.9729    0.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5674    0.9914    0.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1458    0.9062   -0.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7329   -0.3729   -1.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2548   -0.5943   -1.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0124   -2.9823    2.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6922    0.7452   -0.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4455   -0.8993   -0.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4587    1.0728    1.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2251    1.8262    0.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8815    1.9370    1.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8741    0.0870    1.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2613    0.8687   -0.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8966    1.8140   -1.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2874   -1.2037   -0.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0988   -0.3522   -2.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1747    0.0249   -1.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0763   -1.6718   -1.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  3  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  3  1  0
  1 13  1  0
  6 14  1  0
  6 15  1  0
  8 16  1  0
  8 17  1  0
  9 18  1  0
  9 19  1  0
 10 20  1  0
 10 21  1  0
 11 22  1  0
 11 23  1  0
 12 24  1  0
 12 25  1  0
M  END
Download

3D SDF for HMDB0015165 (Ethinamate)

1031
  Mrv0541 02231215112D          

 12 12  0  0  0  0            999 V2000
    3.1433    0.6035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3808   -0.1110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3808    1.3180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308   -0.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163   -0.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453   -0.5235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163   -1.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453   -1.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308   -1.7610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3183    0.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683    0.6035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9058    1.3180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
 10 12  3  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015165

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=O)OC1(CCCCC1)C#C

> <INCHI_IDENTIFIER>
InChI=1S/C9H13NO2/c1-2-9(12-8(10)11)6-4-3-5-7-9/h1H,3-7H2,(H2,10,11)

> <INCHI_KEY>
GXRZIMHKGDIBEW-UHFFFAOYSA-N

> <FORMULA>
C9H13NO2

> <MOLECULAR_WEIGHT>
167.205

> <EXACT_MASS>
167.094628665

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
17.726913510740403

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-ethynylcyclohexyl carbamate

> <ALOGPS_LOGP>
1.09

> <JCHEM_LOGP>
1.5401250993333333

> <ALOGPS_LOGS>
-3.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.371112584590886

> <JCHEM_POLAR_SURFACE_AREA>
52.32

> <JCHEM_REFRACTIVITY>
44.573499999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethinamate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0015165 (Ethinamate)

HMDB0015165
     RDKit          3D
Ethinamate
 25 25  0  0  0  0  0  0  0  0999 V2000
   -0.6416   -2.2401    1.8876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2063   -1.3950    1.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3527   -0.3624    0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7380   -0.5316    0.2424 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6496    0.2107   -0.4588 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0473    0.0036   -0.4266 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2145    1.1451   -1.1849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0610    0.9729    0.8349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5674    0.9914    0.9734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1458    0.9062   -0.4167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7329   -0.3729   -1.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2548   -0.5943   -1.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0124   -2.9823    2.5505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6922    0.7452   -0.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4455   -0.8993   -0.7375 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4587    1.0728    1.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2251    1.8262    0.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8815    1.9370    1.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8741    0.0870    1.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2613    0.8687   -0.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8966    1.8140   -1.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2874   -1.2037   -0.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0988   -0.3522   -2.1474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1747    0.0249   -1.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0763   -1.6718   -1.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  2  0
  3  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12  3  1  0
  1 13  1  0
  6 14  1  0
  6 15  1  0
  8 16  1  0
  8 17  1  0
  9 18  1  0
  9 19  1  0
 10 20  1  0
 10 21  1  0
 11 22  1  0
 11 23  1  0
 12 24  1  0
 12 25  1  0
M  END
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PDB for HMDB0015165 (Ethinamate)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1031                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       5.867   1.127   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       8.177  -0.207   0.000  0.00  0.00           O+0
HETATM    3  N   UNK     0       8.177   2.460   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       5.097  -0.207   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.764  -0.977   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.431  -0.977   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.764  -2.517   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.431  -2.517   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.097  -3.287   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.327   1.127   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.407   1.127   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.557   2.460   0.000  0.00  0.00           C+0
CONECT    1    4   11                                                       
CONECT    2   11                                                            
CONECT    3   11                                                            
CONECT    4    1    5    6   10                                             
CONECT    5    4    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6    9                                                       
CONECT    9    7    8                                                       
CONECT   10    4   12                                                       
CONECT   11    1    2    3                                                  
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0015165 (Ethinamate)

COMPND    HMDB0015165
HETATM    1  C1  UNL     1      -0.642  -2.240   1.888  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.206  -1.395   1.145  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.353  -0.362   0.240  1.00  0.00           C  
HETATM    4  O1  UNL     1       1.738  -0.532   0.242  1.00  0.00           O  
HETATM    5  C4  UNL     1       2.650   0.211  -0.459  1.00  0.00           C  
HETATM    6  N1  UNL     1       4.047   0.004  -0.427  1.00  0.00           N  
HETATM    7  O2  UNL     1       2.215   1.145  -1.185  1.00  0.00           O  
HETATM    8  C5  UNL     1      -0.061   0.973   0.835  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.567   0.991   0.973  1.00  0.00           C  
HETATM   10  C7  UNL     1      -2.146   0.906  -0.417  1.00  0.00           C  
HETATM   11  C8  UNL     1      -1.733  -0.373  -1.082  1.00  0.00           C  
HETATM   12  C9  UNL     1      -0.255  -0.594  -1.107  1.00  0.00           C  
HETATM   13  H1  UNL     1      -1.012  -2.982   2.550  1.00  0.00           H  
HETATM   14  H2  UNL     1       4.692   0.745  -0.094  1.00  0.00           H  
HETATM   15  H3  UNL     1       4.446  -0.899  -0.738  1.00  0.00           H  
HETATM   16  H4  UNL     1       0.459   1.073   1.806  1.00  0.00           H  
HETATM   17  H5  UNL     1       0.225   1.826   0.179  1.00  0.00           H  
HETATM   18  H6  UNL     1      -1.882   1.937   1.440  1.00  0.00           H  
HETATM   19  H7  UNL     1      -1.874   0.087   1.529  1.00  0.00           H  
HETATM   20  H8  UNL     1      -3.261   0.869  -0.303  1.00  0.00           H  
HETATM   21  H9  UNL     1      -1.897   1.814  -1.001  1.00  0.00           H  
HETATM   22  H10 UNL     1      -2.287  -1.204  -0.600  1.00  0.00           H  
HETATM   23  H11 UNL     1      -2.099  -0.352  -2.147  1.00  0.00           H  
HETATM   24  H12 UNL     1       0.175   0.025  -1.906  1.00  0.00           H  
HETATM   25  H13 UNL     1      -0.076  -1.672  -1.364  1.00  0.00           H  
CONECT    1    2    2    2   13
CONECT    2    3
CONECT    3    4    8   12
CONECT    4    5
CONECT    5    6    7    7
CONECT    6   14   15
CONECT    8    9   16   17
CONECT    9   10   18   19
CONECT   10   11   20   21
CONECT   11   12   22   23
CONECT   12   24   25
END
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SMILES for HMDB0015165 (Ethinamate)

NC(=O)OC1(CCCCC1)C#C
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INCHI for HMDB0015165 (Ethinamate)

InChI=1S/C9H13NO2/c1-2-9(12-8(10)11)6-4-3-5-7-9/h1H,3-7H2,(H2,10,11)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Ethynylcyclohexanol carbamateChEBI
Aethinyl-cyclohexyl-carbamatChEBI
EthinamatumChEBI
EtinamatoChEBI
ValmidKegg
1-Ethynylcyclohexanol carbamic acidGenerator
Ethinamic acidGenerator
EthinamatHMDB
EthinimateHMDB
EtinamateHMDB
USAF el-42HMDB
ValaminHMDB
ValmidateHMDB
ValamidHMDB
1-EthynylcyclohexylcarbamateHMDB
Chemical FormulaC9H13NO2
Average Molecular Weight167.205
Monoisotopic Molecular Weight167.094628665
IUPAC Name1-ethynylcyclohexyl carbamate
Traditional Nameethinamate
CAS Registry Number126-52-3
SMILES
NC(=O)OC1(CCCCC1)C#C
InChI Identifier
InChI=1S/C9H13NO2/c1-2-9(12-8(10)11)6-4-3-5-7-9/h1H,3-7H2,(H2,10,11)
InChI KeyGXRZIMHKGDIBEW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as ynones. These are organic compounds containing the ynone functional group, an alpha,beta unsaturated ketone group with the general structure RC#C-C(=O)R' (R' not H).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentYnones
Alternative Parents
Substituents
  • Ynone
  • Carbamic acid ester
  • Carbonic acid derivative
  • Acetylide
  • Organic nitrogen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
Role
Industrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point96 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.11 g/LNot Available
LogP1.2Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.11 g/LALOGPS
logP1.09ALOGPS
logP1.54ChemAxon
logS-3.2ALOGPS
pKa (Strongest Acidic)15.37ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area52.32 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity44.57 m³·mol⁻¹ChemAxon
Polarizability17.73 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+136.82731661259
DarkChem[M-H]-132.51731661259
DeepCCS[M+H]+135.07930932474
DeepCCS[M-H]-131.30830932474
DeepCCS[M-2H]-168.57530932474
DeepCCS[M+Na]+144.11330932474
AllCCS[M+H]+137.532859911
AllCCS[M+H-H2O]+133.232859911
AllCCS[M+NH4]+141.532859911
AllCCS[M+Na]+142.732859911
AllCCS[M-H]-137.032859911
AllCCS[M+Na-2H]-138.132859911
AllCCS[M+HCOO]-139.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
EthinamateNC(=O)OC1(CCCCC1)C#C2050.4Standard polar33892256
EthinamateNC(=O)OC1(CCCCC1)C#C1329.0Standard non polar33892256
EthinamateNC(=O)OC1(CCCCC1)C#C1376.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Ethinamate,1TMS,isomer #1C#CC1(OC(=O)N[Si](C)(C)C)CCCCC11503.6Semi standard non polar33892256
Ethinamate,1TMS,isomer #1C#CC1(OC(=O)N[Si](C)(C)C)CCCCC11432.5Standard non polar33892256
Ethinamate,1TMS,isomer #1C#CC1(OC(=O)N[Si](C)(C)C)CCCCC12074.9Standard polar33892256
Ethinamate,2TMS,isomer #1C#CC1(OC(=O)N([Si](C)(C)C)[Si](C)(C)C)CCCCC11566.5Semi standard non polar33892256
Ethinamate,2TMS,isomer #1C#CC1(OC(=O)N([Si](C)(C)C)[Si](C)(C)C)CCCCC11598.5Standard non polar33892256
Ethinamate,2TMS,isomer #1C#CC1(OC(=O)N([Si](C)(C)C)[Si](C)(C)C)CCCCC12093.4Standard polar33892256
Ethinamate,1TBDMS,isomer #1C#CC1(OC(=O)N[Si](C)(C)C(C)(C)C)CCCCC11707.9Semi standard non polar33892256
Ethinamate,1TBDMS,isomer #1C#CC1(OC(=O)N[Si](C)(C)C(C)(C)C)CCCCC11639.2Standard non polar33892256
Ethinamate,1TBDMS,isomer #1C#CC1(OC(=O)N[Si](C)(C)C(C)(C)C)CCCCC12247.0Standard polar33892256
Ethinamate,2TBDMS,isomer #1C#CC1(OC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCCCC12002.8Semi standard non polar33892256
Ethinamate,2TBDMS,isomer #1C#CC1(OC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCCCC11997.6Standard non polar33892256
Ethinamate,2TBDMS,isomer #1C#CC1(OC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)CCCCC12298.5Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Ethinamate EI-B (Non-derivatized)splash10-054o-9000000000-115ca538c5db7623cd362017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Ethinamate CI-B (Non-derivatized)splash10-004i-0900000000-3530aac44af3672b4ea82017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Ethinamate EI-B (Non-derivatized)splash10-054o-9000000000-115ca538c5db7623cd362018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Ethinamate CI-B (Non-derivatized)splash10-004i-0900000000-3530aac44af3672b4ea82018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethinamate GC-MS (Non-derivatized) - 70eV, Positivesplash10-052f-9400000000-b2399bc8d370f3c249532017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Ethinamate GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0arv-9100000000-713c62aa52e71fc3560a2014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethinamate 10V, Positive-QTOFsplash10-016r-1900000000-eae16bf8bad39a8aa79b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethinamate 20V, Positive-QTOFsplash10-056r-4900000000-5017ae578b8cb02cd66d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethinamate 40V, Positive-QTOFsplash10-0ktf-9100000000-cd1eedbdd6d6fcbfa22e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethinamate 10V, Negative-QTOFsplash10-006x-9800000000-e408920834450f49d3fe2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethinamate 20V, Negative-QTOFsplash10-006x-9500000000-877c16eefea2f5a15d9b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethinamate 40V, Negative-QTOFsplash10-0006-9300000000-b9a9228e0ee207499b992016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethinamate 10V, Positive-QTOFsplash10-0a4i-2900000000-10552185ed182d4ba1e02021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethinamate 20V, Positive-QTOFsplash10-0a4i-9700000000-cd8eef43ebf47b3d3b7b2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethinamate 40V, Positive-QTOFsplash10-004i-9100000000-9313282cbda800790a682021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethinamate 10V, Negative-QTOFsplash10-0avl-2900000000-d0731a549bbc943d745e2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethinamate 20V, Negative-QTOFsplash10-0006-9500000000-35acbd59dd232e2717122021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Ethinamate 40V, Negative-QTOFsplash10-0006-9000000000-ff48c45d4a47d2073ba72021-10-11Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB01031 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB01031 details
Abnormal Concentrations
Not Available
Predicted Concentrations
BiospecimenValueOriginal ageOriginal sexOriginal conditionComments
Blood0.000 uMAdult (>18 years old)BothNormalPredicted based on drug qualities
Blood0.000 umol/mmol creatinineAdult (>18 years old)BothNormalPredicted based on drug qualities
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB01031
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID3169
KEGG Compound IDC07832
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkEthinamate
METLIN IDNot Available
PubChem Compound3284
PDB IDNot Available
ChEBI ID4884
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

Enzymes

Enzyme Details
1. Carbonic anhydrase 1
General function:
Involved in carbonate dehydratase activity
Specific function:
Reversible hydration of carbon dioxide. Can hydrates cyanamide to urea.
Gene Name:
CA1
Uniprot ID:
P00915
Molecular weight:
28870.0
References
  1. Parr JS, Khalifah RG: Inhibition of carbonic anhydrases I and II by N-unsubstituted carbamate esters. J Biol Chem. 1992 Dec 15;267(35):25044-50. [PubMed:1460006 ]
Enzyme Details
2. Carbonic anhydrase 2
General function:
Involved in carbonate dehydratase activity
Specific function:
Essential for bone resorption and osteoclast differentiation (By similarity). Reversible hydration of carbon dioxide. Can hydrate cyanamide to urea. Involved in the regulation of fluid secretion into the anterior chamber of the eye.
Gene Name:
CA2
Uniprot ID:
P00918
Molecular weight:
29245.895
References
  1. Parr JS, Khalifah RG: Inhibition of carbonic anhydrases I and II by N-unsubstituted carbamate esters. J Biol Chem. 1992 Dec 15;267(35):25044-50. [PubMed:1460006 ]
  2. Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]