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Showing metabocard for Isopropyl alcohol (HMDB0000863)

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enzymes (46) Show 46 proteins
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2023-02-21 17:15:15 UTC
HMDB IDHMDB0000863
Secondary Accession Numbers
  • HMDB00863
Metabolite Identification
Common NameIsopropyl alcohol
DescriptionIsopropyl alcohol, also known as isopropanol or 1-methylethanol, belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). It is used in the manufacture of acetone and its derivatives and as a solvent. Isopropyl alcohol exists in all living species, ranging from bacteria to humans. Isopropyl alcohol is an alcohol, bitter, and musty tasting compound. Isopropyl alcohol has also been detected, but not quantified in several different foods, such as papaya, roselles, apples, sweet cherries, and allium (onion). Isopropyl alcohol is an isomer of 1-propanol and is considered as a potentially toxic compound. Topically, it is used as an antiseptic. It is a colorless liquid having disinfectant properties.
Structure
Data?1676999715
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0000863 (Isopropyl alcohol)


  Mrv1652303202019002D          

  4  3  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   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
M  END
Download

3D MOL for HMDB0000863 (Isopropyl alcohol)

HMDB0000863
     RDKit          3D
Isopropyl alcohol
 12 11  0  0  0  0  0  0  0  0999 V2000
    1.3264    0.0892   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020    0.5308   -0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9562   -0.7193   -0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5541    1.4213    0.7183 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9411    0.8325    0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2932   -0.8179    0.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7204   -0.2461   -0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1579    1.0622   -1.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3409   -1.6494   -0.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5764   -0.7309    0.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6039   -0.7828   -1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9897    1.0103    1.4927 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
  1  5  1  0
  1  6  1  0
  1  7  1  0
  2  8  1  0
  3  9  1  0
  3 10  1  0
  3 11  1  0
  4 12  1  0
M  END
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3D SDF for HMDB0000863 (Isopropyl alcohol)


  Mrv1652303202019002D          

  4  3  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   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
M  END
> <DATABASE_ID>
HMDB0000863

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3

> <INCHI_KEY>
KFZMGEQAYNKOFK-UHFFFAOYSA-N

> <FORMULA>
C3H8O

> <MOLECULAR_WEIGHT>
60.095

> <EXACT_MASS>
60.057514878

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
7.1373816572351085

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propan-2-ol

> <ALOGPS_LOGP>
0.04

> <JCHEM_LOGP>
0.2548059106666668

> <ALOGPS_LOGS>
0.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.262586277858762

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8091447620645766

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
17.4287

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.78e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isopropyl alcohol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0000863 (Isopropyl alcohol)

HMDB0000863
     RDKit          3D
Isopropyl alcohol
 12 11  0  0  0  0  0  0  0  0999 V2000
    1.3264    0.0892   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020    0.5308   -0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9562   -0.7193   -0.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5541    1.4213    0.7183 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9411    0.8325    0.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2932   -0.8179    0.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7204   -0.2461   -0.9818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1579    1.0622   -1.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3409   -1.6494   -0.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5764   -0.7309    0.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6039   -0.7828   -1.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9897    1.0103    1.4927 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
  1  5  1  0
  1  6  1  0
  1  7  1  0
  2  8  1  0
  3  9  1  0
  3 10  1  0
  3 11  1  0
  4 12  1  0
M  END
Download

PDB for HMDB0000863 (Isopropyl alcohol)

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2                                                            
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END
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3D PDB for HMDB0000863 (Isopropyl alcohol)

COMPND    HMDB0000863
HETATM    1  C1  UNL     1       1.326   0.089  -0.001  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.102   0.531  -0.235  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.956  -0.719  -0.242  1.00  0.00           C  
HETATM    4  O1  UNL     1      -0.554   1.421   0.718  1.00  0.00           O  
HETATM    5  H1  UNL     1       1.941   0.833   0.507  1.00  0.00           H  
HETATM    6  H2  UNL     1       1.293  -0.818   0.651  1.00  0.00           H  
HETATM    7  H3  UNL     1       1.720  -0.246  -0.982  1.00  0.00           H  
HETATM    8  H4  UNL     1      -0.158   1.062  -1.221  1.00  0.00           H  
HETATM    9  H5  UNL     1      -0.341  -1.649  -0.237  1.00  0.00           H  
HETATM   10  H6  UNL     1      -1.576  -0.731   0.685  1.00  0.00           H  
HETATM   11  H7  UNL     1      -1.604  -0.783  -1.135  1.00  0.00           H  
HETATM   12  H8  UNL     1      -0.990   1.010   1.493  1.00  0.00           H  
CONECT    1    2    5    6    7
CONECT    2    3    4    8
CONECT    3    9   10   11
CONECT    4   12
END
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SMILES for HMDB0000863 (Isopropyl alcohol)

CC(C)O
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INCHI for HMDB0000863 (Isopropyl alcohol)

InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-MethylethanolChEBI
1-Methylethyl alcoholChEBI
2-HydroxypropaneChEBI
2-PropanolChEBI
I-propanolChEBI
I-propylalkoholChEBI
IPAChEBI
IsopropanolChEBI
IsopropylalkoholChEBI
Sec-propanolChEBI
IsoproKegg
2-Propyl alcoholHMDB
AlcojelHMDB
AlkolaveHMDB
AvantinHMDB
AvantineHMDB
HartosolHMDB
LavacoHMDB
PetroholHMDB
TakineocolHMDB
Alcohol, isopropylHMDB
Alcohol, rubbingHMDB
Rubbing alcoholHMDB
2 PropanolHMDB
ISOPROPYL alcoholChEBI
Chemical FormulaC3H8O
Average Molecular Weight60.095
Monoisotopic Molecular Weight60.057514878
IUPAC Namepropan-2-ol
Traditional Nameisopropyl alcohol
CAS Registry Number67-63-0
SMILES
CC(C)O
InChI Identifier
InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3
InChI KeyKFZMGEQAYNKOFK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentSecondary alcohols
Alternative Parents
Substituents
  • Secondary alcohol
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effect
Health effectOrganoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Industrial applicationEnvironmental role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility1000 mg/mLNot Available
LogP0.05HANSCH,C ET AL. (1995)
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility378 g/LALOGPS
logP0.04ALOGPS
logP0.25ChemAxon
logS0.8ALOGPS
pKa (Strongest Acidic)17.26ChemAxon
pKa (Strongest Basic)-1.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity17.43 m³·mol⁻¹ChemAxon
Polarizability7.14 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
DarkChem[M+H]+109.91131661259
DarkChem[M-H]-102.44531661259
AllCCS[M+H]+121.31332859911
AllCCS[M-H]-144.62432859911
DeepCCS[M+H]+122.03330932474
DeepCCS[M-H]-120.13830932474
DeepCCS[M-2H]-155.72230932474
DeepCCS[M+Na]+130.16730932474
AllCCS[M+H]+121.332859911
AllCCS[M+H-H2O]+116.832859911
AllCCS[M+NH4]+125.532859911
AllCCS[M+Na]+126.832859911
AllCCS[M-H]-144.632859911
AllCCS[M+Na-2H]-151.432859911
AllCCS[M+HCOO]-158.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Isopropyl alcoholCC(C)O862.3Standard polar33892256
Isopropyl alcoholCC(C)O473.8Standard non polar33892256
Isopropyl alcoholCC(C)O460.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Isopropyl alcohol,1TMS,isomer #1CC(C)O[Si](C)(C)C678.1Semi standard non polar33892256
Isopropyl alcohol,1TBDMS,isomer #1CC(C)O[Si](C)(C)C(C)(C)C869.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Isopropyl alcohol EI-B (Non-derivatized)splash10-0002-9000000000-b56f808ef55c854e83242017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isopropyl alcohol EI-B (Non-derivatized)splash10-0002-9000000000-f68d78a99d0ee77081c82017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isopropyl alcohol EI-B (Non-derivatized)splash10-0002-9000000000-a1c27780d39325f67c842017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isopropyl alcohol EI-B (Non-derivatized)splash10-0002-9000000000-40a45591af6378500aeb2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isopropyl alcohol EI-B (Non-derivatized)splash10-0002-9000000000-2261ea7d03d835d466442017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isopropyl alcohol EI-B (Non-derivatized)splash10-0002-9000000000-3c81c56ab53eb5aaa2ec2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isopropyl alcohol EI-B (Non-derivatized)splash10-0002-9000000000-7936ed4d93d5699b03662017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isopropyl alcohol EI-B (Non-derivatized)splash10-0002-9000000000-b56f808ef55c854e83242018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isopropyl alcohol EI-B (Non-derivatized)splash10-0002-9000000000-f68d78a99d0ee77081c82018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isopropyl alcohol EI-B (Non-derivatized)splash10-0002-9000000000-a1c27780d39325f67c842018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isopropyl alcohol EI-B (Non-derivatized)splash10-0002-9000000000-40a45591af6378500aeb2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isopropyl alcohol EI-B (Non-derivatized)splash10-0002-9000000000-2261ea7d03d835d466442018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isopropyl alcohol EI-B (Non-derivatized)splash10-0002-9000000000-3c81c56ab53eb5aaa2ec2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Isopropyl alcohol EI-B (Non-derivatized)splash10-0002-9000000000-7936ed4d93d5699b03662018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isopropyl alcohol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-026d02184beec46b90cc2016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isopropyl alcohol GC-MS (1 TMS) - 70eV, Positivesplash10-010c-9200000000-82e9183374d7188884812017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isopropyl alcohol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isopropyl alcohol GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-06Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0002-9000000000-8f0393a68e54e56686382014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Isopropyl alcohol Quattro_QQQ 10V, Positive-QTOF (Annotated)splash10-03di-9000000000-958007b112253f530fa12012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Isopropyl alcohol Quattro_QQQ 25V, Positive-QTOF (Annotated)splash10-03dl-9000000000-eec0fd84c38e3cc2fb7d2012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Isopropyl alcohol Quattro_QQQ 40V, Positive-QTOF (Annotated)splash10-03di-9000000000-e524005ac3e29f5e6e602012-07-24HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Isopropyl alcohol EI-B (HITACHI RMU-6M) , Positive-QTOFsplash10-0002-9000000000-b56f808ef55c854e83242012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Isopropyl alcohol EI-B (JEOL JMS-D-3000) , Positive-QTOFsplash10-0002-9000000000-2261ea7d03d835d466442012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Isopropyl alcohol EI-B (HITACHI M-80B) , Positive-QTOFsplash10-0002-9000000000-3c81c56ab53eb5aaa2ec2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Isopropyl alcohol EI-B (HITACHI RMU-7M) , Positive-QTOFsplash10-0002-9000000000-7936ed4d93d5699b03662012-08-31HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl alcohol 10V, Positive-QTOFsplash10-03di-9000000000-52e1a906e58615d920fd2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl alcohol 20V, Positive-QTOFsplash10-03di-9000000000-e66cba449fc3e39cabcb2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl alcohol 40V, Positive-QTOFsplash10-0006-9000000000-34d2b3ce7e4949d6207e2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl alcohol 10V, Negative-QTOFsplash10-0a4i-9000000000-06d1878fb0f08269b0402015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl alcohol 20V, Negative-QTOFsplash10-0a4i-9000000000-a3c0cec1f0523a5089d62015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl alcohol 40V, Negative-QTOFsplash10-0a4i-9000000000-b7cef7808f5c6bfd85c92015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl alcohol 10V, Negative-QTOFsplash10-0a4i-9000000000-28b1a4f33a69b25b3b122021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl alcohol 20V, Negative-QTOFsplash10-0a4i-9000000000-28b1a4f33a69b25b3b122021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl alcohol 40V, Negative-QTOFsplash10-0a4i-9000000000-c6a8f10b148e0b66c2de2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl alcohol 10V, Positive-QTOFsplash10-0006-9000000000-5381c9dfee7dd1735ffd2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl alcohol 20V, Positive-QTOFsplash10-0006-9000000000-469388653449614be2852021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopropyl alcohol 40V, Positive-QTOFsplash10-0006-9000000000-8d43c0c81442679649372021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Experimental 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, experimental)2012-12-04Wishart LabView Spectrum
Experimental 2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)2012-12-05Wishart 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
  • Membrane
Biospecimen Locations
  • Blood
  • Breath
  • Cerebrospinal Fluid (CSF)
  • Feces
  • Saliva
  • Urine
Tissue Locations
  • Epidermis
  • Pancreas
  • Platelet
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified83.3 +/- 132.8 uMAdult (>18 years old)BothNormal details
Cerebrospinal Fluid (CSF)Detected and Quantified22 +/- 56 uMAdult (>18 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedNewborn (0-30 days old)Both
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
SalivaDetected and Quantified9.71 +/- 4.20 uMAdult (>18 years old)BothNormal
    • Zerihun T. Dame, ...
 details
UrineDetected but not QuantifiedNot QuantifiedAdult (>18 years old)MaleNormal details
UrineDetected and Quantified3.702 +/- 1.911 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Normal
    • Analysis of 30 no...
 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified4.7 (4.2) uMAdult (>18 years old)FemaleDown syndrome pregnancy details
BloodDetected and Quantified6.1 (5.3) uMAdult (>18 years old)FemalePregnancy details
BloodDetected and Quantified16.5 +/- 22.5 uMAdult (>18 years old)BothHeart Transplant details
BloodDetected and Quantified5.9 (4.1) uMAdult (>18 years old)FemaleEarly preeclampsia details
BloodDetected and Quantified38.4 (98.8) uMAdult (>18 years old)FemalePregnancy details
BloodDetected and Quantified8000.0 (7000.0-18000.0) uMInfant (0-1 year old)Both
Isopropyl alcohol poisoning		 details
BloodDetected and Quantified536.0 (66.0-1648.0) uMAdult (>18 years old)BothAlcohol intoxication details
BloodDetected and Quantified10.7 (4.6) uMAdult (>18 years old)FemaleLate-onset preeclampsia details
BloodDetected and Quantified7.7 (4.8) uMAdult (>18 years old)FemalePregnancy details
BreathDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothAsthma details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Nonalcoholic fatty liver disease (NAFLD)		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothCrohns disease details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothUlcerative colitis details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Campylobacter jejuni infection		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Clostridium difficile infection		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Ulcerative Colitis		 details
UrineDetected and Quantified43.374 +/- 47.41 umol/mmol creatinineChildren (1 - 13 years old)Not Specified
Eosinophilic esophagitis
    • Analysis of 30 no...
 details
Associated Disorders and Diseases
Disease References
Isopropyl alcohol poisoning
  1. Vicas IM, Beck R: Fatal inhalational isopropyl alcohol poisoning in a neonate. J Toxicol Clin Toxicol. 1993;31(3):473-81. [PubMed:8355323 ]
Alcoholism
  1. Jones AW, Lund M, Andersson E: Drinking drivers in Sweden who consume denatured alcohol preparations: an analytical-toxicological study. J Anal Toxicol. 1989 Jul-Aug;13(4):199-203. [PubMed:2779169 ]
Early preeclampsia
  1. Bahado-Singh RO, Akolekar R, Mandal R, Dong E, Xia J, Kruger M, Wishart DS, Nicolaides K: Metabolomics and first-trimester prediction of early-onset preeclampsia. J Matern Fetal Neonatal Med. 2012 Oct;25(10):1840-7. doi: 10.3109/14767058.2012.680254. Epub 2012 Apr 28. [PubMed:22494326 ]
Pregnancy
  1. Bahado-Singh RO, Akolekar R, Mandal R, Dong E, Xia J, Kruger M, Wishart DS, Nicolaides K: Metabolomics and first-trimester prediction of early-onset preeclampsia. J Matern Fetal Neonatal Med. 2012 Oct;25(10):1840-7. doi: 10.3109/14767058.2012.680254. Epub 2012 Apr 28. [PubMed:22494326 ]
  2. Bahado-Singh RO, Akolekar R, Mandal R, Dong E, Xia J, Kruger M, Wishart DS, Nicolaides K: First-trimester metabolomic detection of late-onset preeclampsia. Am J Obstet Gynecol. 2013 Jan;208(1):58.e1-7. doi: 10.1016/j.ajog.2012.11.003. Epub 2012 Nov 13. [PubMed:23159745 ]
  3. Bahado-Singh RO, Akolekar R, Mandal R, Dong E, Xia J, Kruger M, Wishart DS, Nicolaides K: Metabolomic analysis for first-trimester Down syndrome prediction. Am J Obstet Gynecol. 2013 May;208(5):371.e1-8. doi: 10.1016/j.ajog.2012.12.035. Epub 2013 Jan 8. [PubMed:23313728 ]
Late-onset preeclampsia
  1. Bahado-Singh RO, Akolekar R, Mandal R, Dong E, Xia J, Kruger M, Wishart DS, Nicolaides K: First-trimester metabolomic detection of late-onset preeclampsia. Am J Obstet Gynecol. 2013 Jan;208(1):58.e1-7. doi: 10.1016/j.ajog.2012.11.003. Epub 2012 Nov 13. [PubMed:23159745 ]
Asthma
  1. Dragonieri S, Schot R, Mertens BJ, Le Cessie S, Gauw SA, Spanevello A, Resta O, Willard NP, Vink TJ, Rabe KF, Bel EH, Sterk PJ: An electronic nose in the discrimination of patients with asthma and controls. J Allergy Clin Immunol. 2007 Oct;120(4):856-62. doi: 10.1016/j.jaci.2007.05.043. Epub 2007 Jul 20. [PubMed:17658592 ]
Ulcerative colitis
  1. Garner CE, Smith S, de Lacy Costello B, White P, Spencer R, Probert CS, Ratcliffe NM: Volatile organic compounds from feces and their potential for diagnosis of gastrointestinal disease. FASEB J. 2007 Jun;21(8):1675-88. Epub 2007 Feb 21. [PubMed:17314143 ]
  2. Ahmed I, Greenwood R, Costello B, Ratcliffe N, Probert CS: Investigation of faecal volatile organic metabolites as novel diagnostic biomarkers in inflammatory bowel disease. Aliment Pharmacol Ther. 2016 Mar;43(5):596-611. doi: 10.1111/apt.13522. Epub 2016 Jan 25. [PubMed:26806034 ]
Nonalcoholic fatty liver disease
  1. Raman M, Ahmed I, Gillevet PM, Probert CS, Ratcliffe NM, Smith S, Greenwood R, Sikaroodi M, Lam V, Crotty P, Bailey J, Myers RP, Rioux KP: Fecal microbiome and volatile organic compound metabolome in obese humans with nonalcoholic fatty liver disease. Clin Gastroenterol Hepatol. 2013 Jul;11(7):868-75.e1-3. doi: 10.1016/j.cgh.2013.02.015. Epub 2013 Feb 27. [PubMed:23454028 ]
Crohn's disease
  1. Ahmed I, Greenwood R, Costello B, Ratcliffe N, Probert CS: Investigation of faecal volatile organic metabolites as novel diagnostic biomarkers in inflammatory bowel disease. Aliment Pharmacol Ther. 2016 Mar;43(5):596-611. doi: 10.1111/apt.13522. Epub 2016 Jan 25. [PubMed:26806034 ]
Eosinophilic esophagitis
  1. Slae, M., Huynh, H., Wishart, D.S. (2014). Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work). NA.
Associated OMIM IDs
DrugBank IDDB02325
Phenol Explorer Compound IDNot Available
FooDB IDFDB008282
KNApSAcK IDC00048438
Chemspider ID3644
KEGG Compound IDC01845
BioCyc IDISO-PROPANOL
BiGG IDNot Available
Wikipedia LinkIsopropyl_Alcohol
METLIN ID4192
PubChem Compound3776
PDB IDNot Available
ChEBI ID17824
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDMDB00000269
Good Scents IDNot Available
References
Synthesis ReferenceGu, Xiaoyan; Wu, Xiaolan; Ma, Guangyu. Process for preparation of hyper pure isopropyl alcohol. Faming Zhuanli Shenqing Gongkai Shuomingshu (2005), 6 pp.
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Lindberg M, Farm G, Scheynius A: Differential effects of sodium lauryl sulphate and non-anoic acid on the expression of CD1a and ICAM-1 in human epidermis. Acta Derm Venereol. 1991;71(5):384-8. [PubMed:1684465 ]
  2. Lee CK, Ho PL, Chan NK, Mak A, Hong J, Lin CK: Impact of donor arm skin disinfection on the bacterial contamination rate of platelet concentrates. Vox Sang. 2002 Oct;83(3):204-8. [PubMed:12366760 ]
  3. Specht C, Stoye I, Muller-Goymann CC: Comparative investigations to evaluate the use of organotypic cultures of transformed and native dermal and epidermal cells for permeation studies. Eur J Pharm Biopharm. 1998 Nov;46(3):273-8. [PubMed:9885298 ]
  4. Zesch A, Schaefer H: [On interactions of drugs on and in the skin/comparative studies on the mutual influences of ethyleneglycol-monosalicylate and benzylnicotinate (author's transl)]. Derm Beruf Umwelt. 1981;29(6):161-7. [PubMed:7338200 ]
  5. Authors unspecified: NTP Toxicology and Carcinogenesis Studies of 1-Chloro-2-propanol (Technical Grade) (CAS NO. 127-00-4) in F344/N Rats and B6C3F1 Mice (Drinking Water Studies. Natl Toxicol Program Tech Rep Ser. 1998 Sep;477:1-264. [PubMed:12571686 ]
  6. Liu P, Bergstrom TK: Quantitative evaluation of aqueous isopropyl alcohol enhancement on skin flux of terbutaline (sulfate). 2. Permeability contributions of equilibrated drug species across human skin in vitro. J Pharm Sci. 1996 Mar;85(3):320-5. [PubMed:8699337 ]
  7. Froman RD, Owen SV, Murphy C: Isopropyl pad use in neonatal intensive care units. J Perinatol. 1998 May-Jun;18(3):216-20. [PubMed:9659653 ]
  8. Bailey DG, Wilson TW, Johnson GE: A gas chromatographic method for measuring 6-mercaptopurine in serum. J Chromatogr. 1975 Sep 3;111(2):305-11. [PubMed:1159009 ]
  9. Abdashirova NF: [Peculiarities of alternations in free radical oxidation in blood of humans contacting ozone at work]. Aviakosm Ekolog Med. 1999;33(1):38-41. [PubMed:10330571 ]
  10. Wittmann S, Gilg T, Dietz HG, Grantzow R, Peschel O, von Meyer L: [Isopropanol and acetone level in serum after preoperative surface disinfection with antiseptics containing isopropanol]. Blutalkohol. 1992 Sep;29(5):326-35. [PubMed:1389018 ]
  11. Anderson LM, Koseniauskas R, Burak ES, Moskal TJ, Gombar CT, Phillips JM, Sansone EB, Keimig S, Magee PN, Rice JM, et al.: Reduced blood clearance and increased urinary excretion of N-nitrosodimethylamine in patas monkeys exposed to ethanol or isopropyl alcohol. Cancer Res. 1992 Mar 15;52(6):1463-8. [PubMed:1540953 ]
  12. Jones AE, Summers RL: Detection of isopropyl alcohol in a patient with diabetic ketoacidosis. J Emerg Med. 2000 Aug;19(2):165-8. [PubMed:10903466 ]
  13. George HA, Johnson JL, Moore WE, Holdeman LV, Chen JS: Acetone, Isopropanol, and Butanol Production by Clostridium beijerinckii (syn. Clostridium butylicum) and Clostridium aurantibutyricum. Appl Environ Microbiol. 1983 Mar;45(3):1160-3. [PubMed:16346237 ]

Only showing the first 10 proteins. There are 46 proteins in total.

Show all enzymes and transporters

Enzymes

Enzyme Details
1. Phospholipase A2, membrane associated
General function:
Involved in phospholipase A2 activity
Specific function:
Thought to participate in the regulation of the phospholipid metabolism in biomembranes including eicosanoid biosynthesis. Catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides.
Gene Name:
PLA2G2A
Uniprot ID:
P14555
Molecular weight:
16082.525
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235 ]
Enzyme Details
2. Serum paraoxonase/lactonase 3
General function:
Involved in arylesterase activity
Specific function:
Has low activity towards the organophosphate paraxon and aromatic carboxylic acid esters. Rapidly hydrolyzes lactones such as statin prodrugs (e.g. lovastatin). Hydrolyzes aromatic lactones and 5- or 6-member ring lactones with aliphatic substituents but not simple lactones or those with polar substituents.
Gene Name:
PON3
Uniprot ID:
Q15166
Molecular weight:
39607.185
Enzyme Details
3. Serum paraoxonase/arylesterase 1
General function:
Involved in arylesterase activity
Specific function:
Hydrolyzes the toxic metabolites of a variety of organophosphorus insecticides. Capable of hydrolyzing a broad spectrum of organophosphate substrates and lactones, and a number of aromatic carboxylic acid esters. Mediates an enzymatic protection of low density lipoproteins against oxidative modification and the consequent series of events leading to atheroma formation.
Gene Name:
PON1
Uniprot ID:
P27169
Molecular weight:
39730.99
Enzyme Details
4. Serum paraoxonase/arylesterase 2
General function:
Involved in arylesterase activity
Specific function:
Capable of hydrolyzing lactones and a number of aromatic carboxylic acid esters. Has antioxidant activity. Is not associated with high density lipoprotein. Prevents LDL lipid peroxidation, reverses the oxidation of mildly oxidized LDL, and inhibits the ability of MM-LDL to induce monocyte chemotaxis.
Gene Name:
PON2
Uniprot ID:
Q15165
Molecular weight:
39380.535
Enzyme Details
5. Intestinal-type alkaline phosphatase
General function:
Involved in catalytic activity
Specific function:
Not Available
Gene Name:
ALPI
Uniprot ID:
P09923
Molecular weight:
56811.695
Enzyme Details
6. Lysosomal acid phosphatase
General function:
Involved in acid phosphatase activity
Specific function:
Not Available
Gene Name:
ACP2
Uniprot ID:
P11117
Molecular weight:
48343.92
Enzyme Details
7. Alkaline phosphatase, tissue-nonspecific isozyme
General function:
Involved in catalytic activity
Specific function:
This isozyme may play a role in skeletal mineralization.
Gene Name:
ALPL
Uniprot ID:
P05186
Molecular weight:
57304.435
Enzyme Details
8. Tartrate-resistant acid phosphatase type 5
General function:
Involved in hydrolase activity
Specific function:
Involved in osteopontin/bone sialoprotein dephosphorylation. Its expression seems to increase in certain pathological states such as Gaucher and Hodgkin diseases, the hairy cell, the B-cell, and the T-cell leukemias.
Gene Name:
ACP5
Uniprot ID:
P13686
Molecular weight:
36598.47
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235 ]
Enzyme Details
9. Alkaline phosphatase, placental-like
General function:
Involved in catalytic activity
Specific function:
Not Available
Gene Name:
ALPPL2
Uniprot ID:
P10696
Molecular weight:
57376.515
Enzyme Details
10. Peroxiredoxin-6
General function:
Involved in antioxidant activity
Specific function:
Involved in redox regulation of the cell. Can reduce H(2)O(2) and short chain organic, fatty acid, and phospholipid hydroperoxides. May play a role in the regulation of phospholipid turnover as well as in protection against oxidative injury.
Gene Name:
PRDX6
Uniprot ID:
P30041
Molecular weight:
25034.715
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235 ]

Only showing the first 10 proteins. There are 46 proteins in total.

Show all enzymes and transporters