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Showing metabocard for Isoflurane (HMDB0014891)

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enzymes (10) Show 10 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:50 UTC
Update Date2023-02-21 17:18:18 UTC
HMDB IDHMDB0014891
Secondary Accession Numbers
  • HMDB14891
Metabolite Identification
Common NameIsoflurane
DescriptionIsoflurane is only found in individuals that have used or taken this drug. It is a stable, non-explosive inhalation anesthetic, relatively free from significant side effects. [PubChem]Isoflurane induces a reduction in junctional conductance by decreasing gap junction channel opening times and increasing gap junction channel closing times. Isoflurane also activates calcium dependent ATPase in the sarcoplasmic reticulum by increasing the fluidity of the lipid membrane. Also appears to bind the D subunit of ATP synthase and NADH dehydogenase. Isoflurane also binds to the GABA receptor, the large conductance Ca2+ activated potassium channel, the glutamate receptor and the glycine receptor.
Structure
Data?1676999898
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0014891 (Isoflurane)

753
  Mrv0541 02231214582D          

 10  9  0  0  1  0            999 V2000
    3.0791    0.9760    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6740    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.4529    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.9760    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.2615    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.9760    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
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3D MOL for HMDB0014891 (Isoflurane)

HMDB0014891
     RDKit          3D
Isoflurane
 12 11  0  0  0  0  0  0  0  0999 V2000
    2.8036   -0.5951    0.6081 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6372   -0.6711   -0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6623   -1.8561   -0.9043 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5087   -0.6066    0.6491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2388    0.5013    0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3877    1.5511    1.7666 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6484    0.1447   -0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2745    1.3653   -0.4065 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3644   -0.4476    0.8777 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6702   -0.5837   -1.2651 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7007    0.1614   -0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2715    1.0365   -0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  2 11  1  0
  5 12  1  0
M  END
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3D SDF for HMDB0014891 (Isoflurane)

753
  Mrv0541 02231214582D          

 10  9  0  0  1  0            999 V2000
    3.0791    0.9760    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6740    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.4529    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.9760    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.2615    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.9760    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014891

> <DATABASE_NAME>
hmdb

> <SMILES>
FC(F)OC(Cl)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C3H2ClF5O/c4-1(3(7,8)9)10-2(5)6/h1-2H

> <INCHI_KEY>
PIWKPBJCKXDKJR-UHFFFAOYSA-N

> <FORMULA>
C3H2ClF5O

> <MOLECULAR_WEIGHT>
184.492

> <EXACT_MASS>
183.971433418

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
9.729701728222967

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-chloro-2-(difluoromethoxy)-1,1,1-trifluoroethane

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
2.8359380043333333

> <ALOGPS_LOGS>
-1.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.715466341834886

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
23.038999999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.56e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isoflurane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0014891 (Isoflurane)

HMDB0014891
     RDKit          3D
Isoflurane
 12 11  0  0  0  0  0  0  0  0999 V2000
    2.8036   -0.5951    0.6081 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6372   -0.6711   -0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6623   -1.8561   -0.9043 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5087   -0.6066    0.6491 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2388    0.5013    0.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3877    1.5511    1.7666 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6484    0.1447   -0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2745    1.3653   -0.4065 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3644   -0.4476    0.8777 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6702   -0.5837   -1.2651 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7007    0.1614   -0.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2715    1.0365   -0.4972 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  2 11  1  0
  5 12  1  0
M  END
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PDB for HMDB0014891 (Isoflurane)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 753                                               
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1 Cl   UNK     0       5.748   1.822   0.000  0.00  0.00          Cl+0
HETATM    2  F   UNK     0       3.080  -1.258   0.000  0.00  0.00           F+0
HETATM    3  F   UNK     0       3.644   0.845   0.000  0.00  0.00           F+0
HETATM    4  F   UNK     0       5.184  -1.822   0.000  0.00  0.00           F+0
HETATM    5  F   UNK     0       9.748  -0.488   0.000  0.00  0.00           F+0
HETATM    6  F   UNK     0       8.415   1.822   0.000  0.00  0.00           F+0
HETATM    7  O   UNK     0       7.081  -0.488   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.748   0.282   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.414  -0.488   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.415   0.282   0.000  0.00  0.00           C+0
CONECT    1    8                                                            
CONECT    2    9                                                            
CONECT    3    9                                                            
CONECT    4    9                                                            
CONECT    5   10                                                            
CONECT    6   10                                                            
CONECT    7    8   10                                                       
CONECT    8    1    7    9                                                  
CONECT    9    2    3    4    8                                             
CONECT   10    5    6    7                                                  
MASTER        0    0    0    0    0    0    0    0   10    0   18    0
END
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3D PDB for HMDB0014891 (Isoflurane)

COMPND    HMDB0014891
HETATM    1  F1  UNL     1       2.804  -0.595   0.608  1.00  0.00           F  
HETATM    2  C1  UNL     1       1.637  -0.671  -0.159  1.00  0.00           C  
HETATM    3  F2  UNL     1       1.662  -1.856  -0.904  1.00  0.00           F  
HETATM    4  O1  UNL     1       0.509  -0.607   0.649  1.00  0.00           O  
HETATM    5  C2  UNL     1      -0.239   0.501   0.324  1.00  0.00           C  
HETATM    6 CL1  UNL     1      -0.388   1.551   1.767  1.00  0.00          CL  
HETATM    7  C3  UNL     1      -1.648   0.145  -0.113  1.00  0.00           C  
HETATM    8  F3  UNL     1      -2.275   1.365  -0.407  1.00  0.00           F  
HETATM    9  F4  UNL     1      -2.364  -0.448   0.878  1.00  0.00           F  
HETATM   10  F5  UNL     1      -1.670  -0.584  -1.265  1.00  0.00           F  
HETATM   11  H1  UNL     1       1.701   0.161  -0.880  1.00  0.00           H  
HETATM   12  H2  UNL     1       0.272   1.036  -0.497  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    4   11
CONECT    4    5
CONECT    5    6    7   12
CONECT    7    8    9   10
END
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SMILES for HMDB0014891 (Isoflurane)

FC(F)OC(Cl)C(F)(F)F
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INCHI for HMDB0014891 (Isoflurane)

InChI=1S/C3H2ClF5O/c4-1(3(7,8)9)10-2(5)6/h1-2H
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
1-Chloro-2,2,2-trifluoroethyl difluoromethyl etherChEBI
AerraneChEBI
EthaneChEBI
ForaneChEBI
ForeneChEBI
IsofluranoChEBI
IsofluranumChEBI
Chemical FormulaC3H2ClF5O
Average Molecular Weight184.492
Monoisotopic Molecular Weight183.971433418
IUPAC Name2-chloro-2-(difluoromethoxy)-1,1,1-trifluoroethane
Traditional Nameisoflurane
CAS Registry Number26675-46-7
SMILES
FC(F)OC(Cl)C(F)(F)F
InChI Identifier
InChI=1S/C3H2ClF5O/c4-1(3(7,8)9)10-2(5)6/h1-2H
InChI KeyPIWKPBJCKXDKJR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organofluorides. Organofluorides are compounds containing a chemical bond between a carbon atom and a fluorine atom.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassOrganofluorides
Sub ClassNot Available
Direct ParentOrganofluorides
Alternative Parents
Substituents
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organofluoride
  • Organochloride
  • Alkyl halide
  • Alkyl fluoride
  • Alkyl chloride
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point49 °CNot Available
Water Solubility3.56 g/LNot Available
LogP2.1Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility3.56 g/LALOGPS
logP2.3ALOGPS
logP2.84ChemAxon
logS-1.7ALOGPS
pKa (Strongest Basic)-4.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity23.04 m³·mol⁻¹ChemAxon
Polarizability9.73 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+135.05130932474
DeepCCS[M-H]-132.71530932474
DeepCCS[M-2H]-168.78630932474
DeepCCS[M+Na]+143.70930932474
AllCCS[M+H]+136.832859911
AllCCS[M+H-H2O]+132.932859911
AllCCS[M+NH4]+140.432859911
AllCCS[M+Na]+141.432859911
AllCCS[M-H]-122.632859911
AllCCS[M+Na-2H]-124.732859911
AllCCS[M+HCOO]-127.132859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.5.02 minutes32390414
Predicted by Siyang on May 30, 202215.8103 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.36 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid130.5 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1399.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid547.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid214.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid401.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid243.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid543.1 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid678.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)347.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1063.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid366.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1058.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid404.0 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid395.2 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate653.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA521.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water172.8 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
IsofluraneFC(F)OC(Cl)C(F)(F)F914.5Standard polar33892256
IsofluraneFC(F)OC(Cl)C(F)(F)F425.5Standard non polar33892256
IsofluraneFC(F)OC(Cl)C(F)(F)F477.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Isoflurane GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-9400000000-6ed40f9f8dd595d426482017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoflurane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isoflurane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0udi-9300000000-c134e176400bbe7073c22014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoflurane 10V, Positive-QTOFsplash10-001i-0900000000-86cdc849d98cebceb41f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoflurane 20V, Positive-QTOFsplash10-001i-0900000000-638085524e003bcf40032016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoflurane 40V, Positive-QTOFsplash10-0002-9400000000-d8b25b66c3eceff9f5ab2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoflurane 10V, Negative-QTOFsplash10-001i-0900000000-ebe1660e853c066c63922016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoflurane 20V, Negative-QTOFsplash10-01q9-0900000000-30bbfd349d22f8057b182016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoflurane 40V, Negative-QTOFsplash10-03di-4900000000-0717c6cbf8950b9de9d82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoflurane 10V, Positive-QTOFsplash10-001i-0900000000-f72d585725966be19d662021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoflurane 20V, Positive-QTOFsplash10-001i-0900000000-db40d4801d1fbe19bc482021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoflurane 40V, Positive-QTOFsplash10-03e9-1900000000-8de2342c64e7c06ad3bb2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoflurane 10V, Negative-QTOFsplash10-001i-0900000000-cda3ea1a89b8c052a64a2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoflurane 20V, Negative-QTOFsplash10-001i-0900000000-cda3ea1a89b8c052a64a2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isoflurane 40V, Negative-QTOFsplash10-001i-1900000000-90e8f4a64ee24b4cbf9b2021-10-11Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart 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+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00753 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB00753 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 IDDB00753
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID3631
KEGG Compound IDC07518
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkIsoflurane
METLIN IDNot Available
PubChem Compound3763
PDB IDNot Available
ChEBI ID6015
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. NADH-ubiquinone oxidoreductase chain 1
General function:
Involved in oxidation reduction
Specific function:
Core subunit of the mitochondrial membrane respiratory chain NADH dehydrogenase (Complex I) that is believed to belong to the minimal assembly required for catalysis. Complex I functions in the transfer of electrons from NADH to the respiratory chain. The immediate electron acceptor for the enzyme is believed to be ubiquinone (By similarity).
Gene Name:
MT-ND1
Uniprot ID:
P03886
Molecular weight:
35660.055
References
  1. 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 ]
  2. 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 ]
  3. Hanley PJ, Ray J, Brandt U, Daut J: Halothane, isoflurane and sevoflurane inhibit NADH:ubiquinone oxidoreductase (complex I) of cardiac mitochondria. J Physiol. 2002 Nov 1;544(Pt 3):687-93. [PubMed:12411515 ]
Enzyme Details
2. ATP synthase subunit delta, mitochondrial
General function:
Involved in hydrogen ion transporting ATP synthase activity, rotational mechanism
Specific function:
Mitochondrial membrane ATP synthase (F(1)F(0) ATP synthase or Complex V) produces ATP from ADP in the presence of a proton gradient across the membrane which is generated by electron transport complexes of the respiratory chain. F-type ATPases consist of two structural domains, F(1) - containing the extramembraneous catalytic core, and F(0) - containing the membrane proton channel, linked together by a central stalk and a peripheral stalk. During catalysis, ATP turnover in the catalytic domain of F(1) is coupled via a rotary mechanism of the central stalk subunits to proton translocation. Part of the complex F(1) domain and of the central stalk which is part of the complex rotary element. Rotation of the central stalk against the surrounding alpha(3)beta(3) subunits leads to hydrolysis of ATP in three separate catalytic sites on the beta subunits
Gene Name:
ATP5D
Uniprot ID:
P30049
Molecular weight:
17489.8
References
  1. 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 ]
  2. 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 ]
Enzyme Details
3. Calcium-transporting ATPase type 2C member 1
General function:
Involved in ATP binding
Specific function:
This magnesium-dependent enzyme catalyzes the hydrolysis of ATP coupled with the transport of the calcium.
Gene Name:
ATP2C1
Uniprot ID:
P98194
Molecular weight:
96959.125
References
  1. 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 ]
  2. 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 ]
  3. Kosk-Kosicka D, Roszczynska G: Inhibition of plasma membrane Ca(2+)-ATPase activity by volatile anesthetics. Anesthesiology. 1993 Oct;79(4):774-80. [PubMed:8214757 ]
Enzyme Details
4. Cytochrome P450 2E1
General function:
Involved in monooxygenase activity
Specific function:
Metabolizes several precarcinogens, drugs, and solvents to reactive metabolites. Inactivates a number of drugs and xenobiotics and also bioactivates many xenobiotic substrates to their hepatotoxic or carcinogenic forms.
Gene Name:
CYP2E1
Uniprot ID:
P05181
Molecular weight:
56848.42
References
  1. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
Enzyme Details
5. Cytochrome P450 2B6
General function:
Involved in monooxygenase activity
Specific function:
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It oxidizes a variety of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,4-cineole 2-exo-monooxygenase.
Gene Name:
CYP2B6
Uniprot ID:
P20813
Molecular weight:
56277.81
References
  1. Preissner S, Kroll K, Dunkel M, Senger C, Goldsobel G, Kuzman D, Guenther S, Winnenburg R, Schroeder M, Preissner R: SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions. Nucleic Acids Res. 2010 Jan;38(Database issue):D237-43. doi: 10.1093/nar/gkp970. Epub 2009 Nov 24. [PubMed:19934256 ]
Enzyme Details
6. Calmodulin
General function:
Involved in calcium ion binding
Specific function:
Calmodulin mediates the control of a large number of enzymes and other proteins by Ca(2+). Among the enzymes to be stimulated by the calmodulin-Ca(2+) complex are a number of protein kinases and phosphatases. Together with CEP110 and centrin, is involved in a genetic pathway that regulates the centrosome cycle and progression through cytokinesis
Gene Name:
CALM1
Uniprot ID:
P62158
Molecular weight:
16837.5
References
  1. Fan RS, Jacamo RO, Jiang X, Sinnett-Smith J, Rozengurt E: G protein-coupled receptor activation rapidly stimulates focal adhesion kinase phosphorylation at Ser-843. Mediation by Ca2+, calmodulin, and Ca2+/calmodulin-dependent kinase II. J Biol Chem. 2005 Jun 24;280(25):24212-20. Epub 2005 Apr 21. [PubMed:15845548 ]
  2. Bickler PE, Zhan X, Fahlman CS: Isoflurane preconditions hippocampal neurons against oxygen-glucose deprivation: role of intracellular Ca2+ and mitogen-activated protein kinase signaling. Anesthesiology. 2005 Sep;103(3):532-9. [PubMed:16129978 ]
  3. Sazonova OV, Blishchenko EY, Tolmazova AG, Khachin DP, Leontiev KV, Karelin AA, Ivanov VT: Stimulation of fibroblast proliferation by neokyotorphin requires Ca influx and activation of PKA, CaMK II and MAPK/ERK. FEBS J. 2007 Jan;274(2):474-84. [PubMed:17229152 ]
Enzyme Details
7. Glutamate receptor 1
General function:
Involved in ionotropic glutamate receptor activity
Specific function:
Ionotropic glutamate receptor. L-glutamate acts as an excitatory neurotransmitter at many synapses in the central nervous system. Binding of the excitatory neurotransmitter L- glutamate induces a conformation change, leading to the opening of the cation channel, and thereby converts the chemical signal to an electrical impulse. The receptor then desensitizes rapidly and enters a transient inactive state, characterized by the presence of bound agonist
Gene Name:
GRIA1
Uniprot ID:
P42261
Molecular weight:
101505.2
References
  1. Guo L, Wang Y: Glutamate stimulates glutamate receptor interacting protein 1 degradation by ubiquitin-proteasome system to regulate surface expression of GluR2. Neuroscience. 2007 Mar 2;145(1):100-9. Epub 2007 Jan 3. [PubMed:17207582 ]
  2. Dildy-Mayfield JE, Eger EI 2nd, Harris RA: Anesthetics produce subunit-selective actions on glutamate receptors. J Pharmacol Exp Ther. 1996 Mar;276(3):1058-65. [PubMed:8786535 ]
Enzyme Details
8. Gamma-aminobutyric acid receptor subunit alpha-1
General function:
Involved in ion transport
Specific function:
GABA, the major inhibitory neurotransmitter in the vertebrate brain, mediates neuronal inhibition by binding to the GABA/benzodiazepine receptor and opening an integral chloride channel
Gene Name:
GABRA1
Uniprot ID:
P14867
Molecular weight:
51801.4
References
  1. 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 ]
  2. 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 ]
  3. McCracken ML, Borghese CM, Trudell JR, Harris RA: A transmembrane amino acid in the GABAA receptor beta2 subunit critical for the actions of alcohols and anesthetics. J Pharmacol Exp Ther. 2010 Dec;335(3):600-6. doi: 10.1124/jpet.110.170472. Epub 2010 Sep 8. [PubMed:20826568 ]
  4. Seo K, Seino H, Yoshikawa H, Petrenko AB, Baba H, Fujiwara N, Someya G, Kawano Y, Maeda T, Matsuda M, Kanematsu T, Hirata M: Genetic reduction of GABA(A) receptor gamma2 subunit expression potentiates the immobilizing action of isoflurane. Neurosci Lett. 2010 Mar 12;472(1):1-4. doi: 10.1016/j.neulet.2010.01.031. Epub 2010 Jan 25. [PubMed:20097266 ]
Enzyme Details
9. Glycine receptor subunit alpha-1
General function:
Involved in ion transport
Specific function:
The glycine receptor is a neurotransmitter-gated ion channel. Binding of glycine to its receptor increases the chloride conductance and thus produces hyperpolarization (inhibition of neuronal firing)
Gene Name:
GLRA1
Uniprot ID:
P23415
Molecular weight:
52623.4
References
  1. 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 ]
  2. 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 ]
  3. Grasshoff C, Antkowiak B: Effects of isoflurane and enflurane on GABAA and glycine receptors contribute equally to depressant actions on spinal ventral horn neurones in rats. Br J Anaesth. 2006 Nov;97(5):687-94. Epub 2006 Sep 13. [PubMed:16973644 ]
Enzyme Details
10. Potassium voltage-gated channel subfamily A member 1
General function:
Involved in protein binding
Specific function:
Mediates the voltage-dependent potassium ion permeability of excitable membranes. Assuming opened or closed conformations in response to the voltage difference across the membrane, the protein forms a potassium-selective channel through which potassium ions may pass in accordance with their electrochemical gradient
Gene Name:
KCNA1
Uniprot ID:
Q09470
Molecular weight:
56465.0
References
  1. 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 ]
  2. 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 ]
  3. Matchett GA, Allard MW, Martin RD, Zhang JH: Neuroprotective effect of volatile anesthetic agents: molecular mechanisms. Neurol Res. 2009 Mar;31(2):128-34. doi: 10.1179/174313209X393546. [PubMed:19298752 ]