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Showing metabocard for Isopentenol (HMDB0253669)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 12:28:15 UTC
Update Date2021-09-26 23:07:03 UTC
HMDB IDHMDB0253669
Secondary Accession NumbersNone
Metabolite Identification
Common NameIsopentenol
DescriptionIsopentenol belongs to the class of organic compounds known as enols. Enols are compounds containing the enol functional group, with the structure HO(R)C=CR'. Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. Based on a literature review a significant number of articles have been published on Isopentenol. This compound has been identified in human blood as reported by (PMID: 31557052 ). Isopentenol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Isopentenol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0253669 (Isopentenol)


  Mrv1652309112114282D          

  6  5  0  0  0  0            999 V2000
    2.0625    0.7145    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
    0.8250    1.4289    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    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
  4  5  2  0  0  0  0
  5  6  1  4  0  0  0
M  END
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3D MOL for HMDB0253669 (Isopentenol)

HMDB0253669
     RDKit          3D
Isopentenol
 16 15  0  0  0  0  0  0  0  0999 V2000
   -0.5691    1.1552   -0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6610   -0.3373   -0.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4511   -0.5802    0.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6376   -0.9687   -0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8277   -0.4276   -0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9795    0.9166   -0.4345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6023    1.6048   -0.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0046    1.4660   -1.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0618    1.5681    0.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1927   -0.7995   -1.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1300   -1.5503    1.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5229   -0.7145    0.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3015    0.2751    1.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6596   -2.0674    0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7466   -0.9912   -0.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6369    1.4509    0.0965 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  2  3
  5  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  3 13  1  0
  4 14  1  0
  5 15  1  0
  6 16  1  0
M  END
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3D SDF for HMDB0253669 (Isopentenol)


  Mrv1652309112114282D          

  6  5  0  0  0  0            999 V2000
    2.0625    0.7145    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
    0.8250    1.4289    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    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
  4  5  2  0  0  0  0
  5  6  1  4  0  0  0
M  END
> <DATABASE_ID>
HMDB0253669

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)C=CO

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O/c1-5(2)3-4-6/h3-6H,1-2H3

> <INCHI_KEY>
QVDTXNVYSHVCGW-UHFFFAOYSA-N

> <FORMULA>
C5H10O

> <MOLECULAR_WEIGHT>
86.134

> <EXACT_MASS>
86.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
10.299402621815329

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylbut-1-en-1-ol

> <ALOGPS_LOGP>
1.23

> <JCHEM_LOGP>
1.6346192016666665

> <ALOGPS_LOGS>
-0.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.610224339587903

> <JCHEM_PKA_STRONGEST_BASIC>
-5.15628787386425

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
26.7766

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.27e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methylbut-1-en-1-ol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0253669 (Isopentenol)

HMDB0253669
     RDKit          3D
Isopentenol
 16 15  0  0  0  0  0  0  0  0999 V2000
   -0.5691    1.1552   -0.5404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6610   -0.3373   -0.3657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4511   -0.5802    0.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6376   -0.9687   -0.1726 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8277   -0.4276   -0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9795    0.9166   -0.4345 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6023    1.6048   -0.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0046    1.4660   -1.4362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0618    1.5681    0.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1927   -0.7995   -1.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1300   -1.5503    1.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5229   -0.7145    0.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3015    0.2751    1.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6596   -2.0674    0.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7466   -0.9912   -0.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6369    1.4509    0.0965 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  2  3
  5  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  3 11  1  0
  3 12  1  0
  3 13  1  0
  4 14  1  0
  5 15  1  0
  6 16  1  0
M  END
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PDB for HMDB0253669 (Isopentenol)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.770  -1.334   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0253669 (Isopentenol)

COMPND    HMDB0253669
HETATM    1  C1  UNL     1      -0.569   1.155  -0.540  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.661  -0.337  -0.366  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.451  -0.580   0.930  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.638  -0.969  -0.173  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.828  -0.428  -0.199  1.00  0.00           C  
HETATM    6  O1  UNL     1       1.980   0.917  -0.435  1.00  0.00           O  
HETATM    7  H1  UNL     1      -1.602   1.605  -0.572  1.00  0.00           H  
HETATM    8  H2  UNL     1       0.005   1.466  -1.436  1.00  0.00           H  
HETATM    9  H3  UNL     1      -0.062   1.568   0.356  1.00  0.00           H  
HETATM   10  H4  UNL     1      -1.193  -0.800  -1.226  1.00  0.00           H  
HETATM   11  H5  UNL     1      -1.130  -1.550   1.354  1.00  0.00           H  
HETATM   12  H6  UNL     1      -2.523  -0.714   0.623  1.00  0.00           H  
HETATM   13  H7  UNL     1      -1.302   0.275   1.599  1.00  0.00           H  
HETATM   14  H8  UNL     1       0.660  -2.067   0.029  1.00  0.00           H  
HETATM   15  H9  UNL     1       2.747  -0.991  -0.041  1.00  0.00           H  
HETATM   16  H10 UNL     1       2.637   1.451   0.097  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3    4   10
CONECT    3   11   12   13
CONECT    4    5    5   14
CONECT    5    6   15
CONECT    6   16
END
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SMILES for HMDB0253669 (Isopentenol)

CC(C)C=CO
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INCHI for HMDB0253669 (Isopentenol)

InChI=1S/C5H10O/c1-5(2)3-4-6/h3-6H,1-2H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC5H10O
Average Molecular Weight86.134
Monoisotopic Molecular Weight86.073164942
IUPAC Name3-methylbut-1-en-1-ol
Traditional Name3-methylbut-1-en-1-ol
CAS Registry NumberNot Available
SMILES
CC(C)C=CO
InChI Identifier
InChI=1S/C5H10O/c1-5(2)3-4-6/h3-6H,1-2H3
InChI KeyQVDTXNVYSHVCGW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as enols. Enols are compounds containing the enol functional group, with the structure HO(R)C=CR'. Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassEnols
Direct ParentEnols
Alternative Parents
Substituents
  • Enol
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP1.23ALOGPS
logP1.63ChemAxon
logS-0.21ALOGPS
pKa (Strongest Acidic)9.61ChemAxon
pKa (Strongest Basic)-5.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity26.78 m³·mol⁻¹ChemAxon
Polarizability10.3 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]+124.31730932474
DeepCCS[M-H]-122.21930932474
DeepCCS[M-2H]-158.06730932474
DeepCCS[M+Na]+132.58930932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
IsopentenolCC(C)C=CO1291.6Standard polar33892256
IsopentenolCC(C)C=CO675.2Standard non polar33892256
IsopentenolCC(C)C=CO717.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Isopentenol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-992ef9615bd1947a8d8f2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isopentenol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isopentenol GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isopentenol GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopentenol 10V, Positive-QTOFsplash10-052o-9000000000-af7372cba77192ed69c02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopentenol 20V, Positive-QTOFsplash10-0006-9000000000-48f278f97ac4ba68dd022021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopentenol 40V, Positive-QTOFsplash10-0006-9000000000-b575de5d465cb9ab0c932021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopentenol 10V, Negative-QTOFsplash10-000i-9000000000-2091e44a102d8284a8132021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopentenol 20V, Negative-QTOFsplash10-000i-9000000000-9c674ff3bce267a893752021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isopentenol 40V, Negative-QTOFsplash10-00kf-9000000000-430043c7db3da90d40e22021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID23253978
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound152927
PDB IDNot Available
ChEBI IDNot Available
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 References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]