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Showing metabocard for Sevoflurane (HMDB0015366)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:51 UTC
Update Date2023-02-21 17:18:29 UTC
HMDB IDHMDB0015366
Secondary Accession Numbers
  • HMDB15366
Metabolite Identification
Common NameSevoflurane
DescriptionSevoflurane is only found in individuals that have used or taken this drug. Sevoflurane (2,2,2-trifluoro-1-[trifluoromethyl]ethyl fluoromethyl ether), also called fluoromethyl, is a sweet-smelling, non-flammable, highly fluorinated methyl isopropyl ether used for induction and maintenance of general anesthesia. Together with desflurane, it is replacing isoflurane and halothane in modern anesthesiology. [Wikipedia ]Sevoflurane induces a reduction in junctional conductance by decreasing gap junction channel opening times and increasing gap junction channel closing times. Sevoflurane also activates calcium dependent ATPase in the sarcoplasmic reticulum by increasing the fluidity of the lipid membrane. It also appears to bind the D subunit of ATP synthase and NADH dehydogenase and also binds to the GABA receptor, the large conductance Ca2+ activated potassium channel, the glutamate receptor, and the glycine receptor.
Structure
Data?1676999909
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0015366 (Sevoflurane)

1236
  Mrv0541 02231215202D          

 12 11  0  0  0  0            999 V2000
    1.6500    1.2928    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.1658    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.5948    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.2928    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060    0.1658    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    1.5948    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.5948    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 11  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
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3D MOL for HMDB0015366 (Sevoflurane)

HMDB0015366
     RDKit          3D
Sevoflurane
 15 14  0  0  0  0  0  0  0  0999 V2000
    2.4137    0.8180   -0.1080 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.3895   -0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5830   -0.2784   -0.9134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2035    0.0901    0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9345    1.3789   -0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7651    1.2699   -1.1905 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6526    1.6916    1.0638 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0196    2.3589   -0.3653 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1567   -1.0442    0.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3492   -2.1419    0.7843 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9273   -1.3793   -0.6306 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9586   -0.7190    1.5469 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5125   -0.7453   -1.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0698   -1.1174    0.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4542    0.2075    1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  4  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  2 13  1  0
  2 14  1  0
  4 15  1  0
M  END
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3D SDF for HMDB0015366 (Sevoflurane)

1236
  Mrv0541 02231215202D          

 12 11  0  0  0  0            999 V2000
    1.6500    1.2928    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.1658    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.5948    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.2928    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060    0.1658    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    1.5948    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.5948    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 11  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015366

> <DATABASE_NAME>
hmdb

> <SMILES>
FCOC(C(F)(F)F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C4H3F7O/c5-1-12-2(3(6,7)8)4(9,10)11/h2H,1H2

> <INCHI_KEY>
DFEYYRMXOJXZRJ-UHFFFAOYSA-N

> <FORMULA>
C4H3F7O

> <MOLECULAR_WEIGHT>
200.0548

> <EXACT_MASS>
200.007212153

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
9.828054808855502

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1,1,3,3,3-hexafluoro-2-(fluoromethoxy)propane

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
2.2748387583333334

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.073239389252553

> <JCHEM_PKA_STRONGEST_BASIC>
-4.476754249155175

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
23.303799999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sevoflurane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0015366 (Sevoflurane)

HMDB0015366
     RDKit          3D
Sevoflurane
 15 14  0  0  0  0  0  0  0  0999 V2000
    2.4137    0.8180   -0.1080 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.3895   -0.5748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5830   -0.2784   -0.9134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2035    0.0901    0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9345    1.3789   -0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7651    1.2699   -1.1905 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6526    1.6916    1.0638 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0196    2.3589   -0.3653 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1567   -1.0442    0.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3492   -2.1419    0.7843 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9273   -1.3793   -0.6306 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9586   -0.7190    1.5469 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5125   -0.7453   -1.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0698   -1.1174    0.2623 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4542    0.2075    1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  4  9  1  0
  9 10  1  0
  9 11  1  0
  9 12  1  0
  2 13  1  0
  2 14  1  0
  4 15  1  0
M  END
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PDB for HMDB0015366 (Sevoflurane)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1236                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  F   UNK     0       3.080   2.413   0.000  0.00  0.00           F+0
HETATM    2  F   UNK     0       3.644   0.309   0.000  0.00  0.00           F+0
HETATM    3  F   UNK     0       5.184   2.977   0.000  0.00  0.00           F+0
HETATM    4  F   UNK     0       8.415   2.413   0.000  0.00  0.00           F+0
HETATM    5  F   UNK     0       7.851   0.309   0.000  0.00  0.00           F+0
HETATM    6  F   UNK     0       6.311   2.977   0.000  0.00  0.00           F+0
HETATM    7  F   UNK     0       4.414  -2.977   0.000  0.00  0.00           F+0
HETATM    8  O   UNK     0       5.748  -0.667   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       5.748   0.873   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.414   1.643   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.081   1.643   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.414  -1.437   0.000  0.00  0.00           C+0
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3   10                                                            
CONECT    4   11                                                            
CONECT    5   11                                                            
CONECT    6   11                                                            
CONECT    7   12                                                            
CONECT    8    9   12                                                       
CONECT    9    8   10   11                                                  
CONECT   10    1    2    3    9                                             
CONECT   11    4    5    6    9                                             
CONECT   12    7    8                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END
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3D PDB for HMDB0015366 (Sevoflurane)

COMPND    HMDB0015366
HETATM    1  F1  UNL     1       2.414   0.818  -0.108  1.00  0.00           F  
HETATM    2  C1  UNL     1       1.934  -0.390  -0.575  1.00  0.00           C  
HETATM    3  O1  UNL     1       0.583  -0.278  -0.913  1.00  0.00           O  
HETATM    4  C2  UNL     1      -0.204   0.090   0.155  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.934   1.379  -0.085  1.00  0.00           C  
HETATM    6  F2  UNL     1      -1.765   1.270  -1.191  1.00  0.00           F  
HETATM    7  F3  UNL     1      -1.653   1.692   1.064  1.00  0.00           F  
HETATM    8  F4  UNL     1      -0.020   2.359  -0.365  1.00  0.00           F  
HETATM    9  C4  UNL     1      -1.157  -1.044   0.474  1.00  0.00           C  
HETATM   10  F5  UNL     1      -0.349  -2.142   0.784  1.00  0.00           F  
HETATM   11  F6  UNL     1      -1.927  -1.379  -0.631  1.00  0.00           F  
HETATM   12  F7  UNL     1      -1.959  -0.719   1.547  1.00  0.00           F  
HETATM   13  H1  UNL     1       2.513  -0.745  -1.452  1.00  0.00           H  
HETATM   14  H2  UNL     1       2.070  -1.117   0.262  1.00  0.00           H  
HETATM   15  H3  UNL     1       0.454   0.208   1.034  1.00  0.00           H  
CONECT    1    2
CONECT    2    3   13   14
CONECT    3    4
CONECT    4    5    9   15
CONECT    5    6    7    8
CONECT    9   10   11   12
END
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SMILES for HMDB0015366 (Sevoflurane)

FCOC(C(F)(F)F)C(F)(F)F
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INCHI for HMDB0015366 (Sevoflurane)

InChI=1S/C4H3F7O/c5-1-12-2(3(6,7)8)4(9,10)11/h2H,1H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,1,1,3,3,3-Hexafluoro-2-(fluoromethoxy)propaneChEBI
SevofluranChEBI
SevofluranoChEBI
SevofluranumChEBI
UltaneKegg
Fluoromethyl-2,2,2-trifluoro-1-(trifluoromethyl)ethyl etherHMDB
SevoraneHMDB
Fluoromethyl hexafluoroisopropyl etherHMDB
Chemical FormulaC4H3F7O
Average Molecular Weight200.0548
Monoisotopic Molecular Weight200.007212153
IUPAC Name1,1,1,3,3,3-hexafluoro-2-(fluoromethoxy)propane
Traditional Namesevoflurane
CAS Registry Number28523-86-6
SMILES
FCOC(C(F)(F)F)C(F)(F)F
InChI Identifier
InChI=1S/C4H3F7O/c5-1-12-2(3(6,7)8)4(9,10)11/h2H,1H2
InChI KeyDFEYYRMXOJXZRJ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as dialkyl ethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are alkyl groups.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassEthers
Direct ParentDialkyl ethers
Alternative Parents
Substituents
  • Dialkyl ether
  • Hydrocarbon derivative
  • Organofluoride
  • Organohalogen compound
  • Alkyl halide
  • Alkyl fluoride
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point< 25 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility1.48 g/LNot Available
LogP2.4Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility1.48 g/LALOGPS
logP2.44ALOGPS
logP2.27ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)15.07ChemAxon
pKa (Strongest Basic)-4.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area9.23 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity23.3 m³·mol⁻¹ChemAxon
Polarizability9.83 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]+136.44630932474
DeepCCS[M-H]-134.08930932474
DeepCCS[M-2H]-169.91830932474
DeepCCS[M+Na]+144.98230932474
AllCCS[M+H]+140.932859911
AllCCS[M+H-H2O]+137.132859911
AllCCS[M+NH4]+144.432859911
AllCCS[M+Na]+145.432859911
AllCCS[M-H]-124.932859911
AllCCS[M+Na-2H]-126.232859911
AllCCS[M+HCOO]-127.732859911

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, 2022.4.48 minutes32390414
Predicted by Siyang on May 30, 202215.1108 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.01 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid109.3 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1719.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid634.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid246.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid468.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid336.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid688.1 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 Acid744.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)436.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1347.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid470.0 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1294.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid516.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid418.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate717.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA538.9 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water167.3 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
SevofluraneFCOC(C(F)(F)F)C(F)(F)F629.6Standard polar33892256
SevofluraneFCOC(C(F)(F)F)C(F)(F)F414.8Standard non polar33892256
SevofluraneFCOC(C(F)(F)F)C(F)(F)F427.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Sevoflurane GC-MS (Non-derivatized) - 70eV, Positivesplash10-0f89-6900000000-783322b6f193100b01532017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Sevoflurane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sevoflurane 10V, Positive-QTOFsplash10-0udi-0390000000-1ccd3b88b47c4b33b79a2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sevoflurane 20V, Positive-QTOFsplash10-0udi-0190000000-c0673fdbd2394f3285342016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sevoflurane 40V, Positive-QTOFsplash10-0f89-0900000000-ab1dc0054503a1957d1f2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sevoflurane 10V, Negative-QTOFsplash10-0002-0900000000-3b178265498ce71792ee2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sevoflurane 20V, Negative-QTOFsplash10-0002-0900000000-a3aa8e896a7c3b9972f12016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sevoflurane 40V, Negative-QTOFsplash10-004i-0900000000-11ad4425fe274622c1c92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sevoflurane 10V, Positive-QTOFsplash10-0udi-0090000000-cb98e2a5a8a449a66f972021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sevoflurane 20V, Positive-QTOFsplash10-0udi-0090000000-cb98e2a5a8a449a66f972021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sevoflurane 40V, Positive-QTOFsplash10-001i-0920000000-386a4844069d263921bf2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sevoflurane 10V, Negative-QTOFsplash10-0002-0900000000-c1b985d8da627d6f0c102021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sevoflurane 20V, Negative-QTOFsplash10-0002-0900000000-c1b985d8da627d6f0c102021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Sevoflurane 40V, Negative-QTOFsplash10-0002-0900000000-c1b985d8da627d6f0c102021-10-11Wishart 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+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 DB01236 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB01236 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 IDDB01236
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID5017
KEGG Compound IDC07520
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkSevoflurane
METLIN IDNot Available
PubChem Compound5206
PDB IDNot Available
ChEBI ID9130
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

Only showing the first 10 proteins. There are 11 proteins in total.

Show all enzymes and transporters

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 ]
Enzyme Details
2. Cytochrome P450 3A4
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 performs a variety of oxidation reactions (e.g. caffeine 8-oxidation, omeprazole sulphoxidation, midazolam 1'-hydroxylation and midazolam 4-hydroxylation) of structurally unrelated compounds, including steroids, fatty acids, and xenobiotics. Acts as a 1,8-cineole 2-exo-monooxygenase. The enzyme also hydroxylates etoposide.
Gene Name:
CYP3A4
Uniprot ID:
P08684
Molecular weight:
57255.585
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
3. 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
4. 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 ]
Enzyme Details
5. 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
6. 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
7. Cytochrome P450 2A6
General function:
Involved in monooxygenase activity
Specific function:
Exhibits a high coumarin 7-hydroxylase activity. Can act in the hydroxylation of the anti-cancer drugs cyclophosphamide and ifosphamide. Competent in the metabolic activation of aflatoxin B1. Constitutes the major nicotine C-oxidase. Acts as a 1,4-cineole 2-exo-monooxygenase. Possesses low phenacetin O-deethylation activity.
Gene Name:
CYP2A6
Uniprot ID:
P11509
Molecular weight:
56517.005
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
8. 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. 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
9. 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 ]
Enzyme Details
10. 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 ]

Only showing the first 10 proteins. There are 11 proteins in total.

Show all enzymes and transporters