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Showing metabocard for 3-Methyl-1-penten-3-ol (HMDB0061882)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2014-10-08 15:56:31 UTC
Update Date2023-02-21 17:30:32 UTC
HMDB IDHMDB0061882
Secondary Accession Numbers
  • HMDB61882
Metabolite Identification
Common Name3-Methyl-1-penten-3-ol
Description3-Methyl-1-penten-3-ol belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ). 3-Methyl-1-penten-3-ol is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0061882 (3-Methyl-1-penten-3-ol)

  Mrv0541 10081412342D          

  7  6  0  0  0  0            999 V2000
    0.1105    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    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 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
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3D MOL for HMDB0061882 (3-Methyl-1-penten-3-ol)

HMDB0061882
     RDKit          3D
3-Methyl-1-penten-3-ol
 19 18  0  0  0  0  0  0  0  0999 V2000
    2.2139   -0.9594    0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2419   -0.1411    0.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2294    0.3933   -0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2952    1.6883    0.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8285    0.6867   -1.6041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8730   -0.6054   -0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6287   -0.9989    0.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2763   -1.2532   -0.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9390   -1.3363    0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2024    0.1373    1.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5216    2.4334    0.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3894    1.5371    1.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2387    2.0152   -0.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5386    1.5630   -1.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800   -1.5153   -1.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5831   -0.2578   -1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3097   -1.9856    0.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7307   -1.1167    0.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5630   -0.2844    1.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  4 11  1  0
  4 12  1  0
  4 13  1  0
  5 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
  7 19  1  0
M  END
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3D SDF for HMDB0061882 (3-Methyl-1-penten-3-ol)

  Mrv0541 10081412342D          

  7  6  0  0  0  0            999 V2000
    0.1105    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    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 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061882

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C)(O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O/c1-4-6(3,7)5-2/h4,7H,1,5H2,2-3H3

> <INCHI_KEY>
HFYAEUXHCMTPOL-UHFFFAOYSA-N

> <FORMULA>
C6H12O

> <MOLECULAR_WEIGHT>
100.1589

> <EXACT_MASS>
100.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
11.96708888827894

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.44

> <JCHEM_LOGP>
1.4323468426666663

> <ALOGPS_LOGS>
-1.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.311769493306475

> <JCHEM_PKA_STRONGEST_BASIC>
-1.350232023627747

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
31.005000000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.16e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-penten-3-ol, 3-methyl-

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0061882 (3-Methyl-1-penten-3-ol)

HMDB0061882
     RDKit          3D
3-Methyl-1-penten-3-ol
 19 18  0  0  0  0  0  0  0  0999 V2000
    2.2139   -0.9594    0.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2419   -0.1411    0.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2294    0.3933   -0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2952    1.6883    0.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8285    0.6867   -1.6041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8730   -0.6054   -0.6309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6287   -0.9989    0.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2763   -1.2532   -0.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9390   -1.3363    0.8928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2024    0.1373    1.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5216    2.4334    0.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3894    1.5371    1.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2387    2.0152   -0.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5386    1.5630   -1.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3800   -1.5153   -1.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5831   -0.2578   -1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3097   -1.9856    0.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7307   -1.1167    0.3671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5630   -0.2844    1.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  4 11  1  0
  4 12  1  0
  4 13  1  0
  5 14  1  0
  6 15  1  0
  6 16  1  0
  7 17  1  0
  7 18  1  0
  7 19  1  0
M  END
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PDB for HMDB0061882 (3-Methyl-1-penten-3-ol)

HEADER    PROTEIN                                 08-OCT-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-OCT-14         0                                  
HETATM    1  C   UNK     0       0.206   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.874  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.080   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.540  -1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    1    6                                                       
CONECT    5    2    6                                                       
CONECT    6    3    4    5    7                                             
CONECT    7    6                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0061882 (3-Methyl-1-penten-3-ol)

COMPND    HMDB0061882
HETATM    1  C1  UNL     1       2.214  -0.959   0.184  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.242  -0.141   0.570  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.229   0.393  -0.384  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.295   1.688   0.192  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.828   0.687  -1.604  1.00  0.00           O  
HETATM    6  C5  UNL     1      -0.873  -0.605  -0.631  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.629  -0.999   0.583  1.00  0.00           C  
HETATM    8  H1  UNL     1       2.276  -1.253  -0.870  1.00  0.00           H  
HETATM    9  H2  UNL     1       2.939  -1.336   0.893  1.00  0.00           H  
HETATM   10  H3  UNL     1       1.202   0.137   1.632  1.00  0.00           H  
HETATM   11  H4  UNL     1       0.522   2.433   0.063  1.00  0.00           H  
HETATM   12  H5  UNL     1      -0.389   1.537   1.300  1.00  0.00           H  
HETATM   13  H6  UNL     1      -1.239   2.015  -0.270  1.00  0.00           H  
HETATM   14  H7  UNL     1       0.539   1.563  -1.972  1.00  0.00           H  
HETATM   15  H8  UNL     1      -0.380  -1.515  -1.058  1.00  0.00           H  
HETATM   16  H9  UNL     1      -1.583  -0.258  -1.407  1.00  0.00           H  
HETATM   17  H10 UNL     1      -1.310  -1.986   0.988  1.00  0.00           H  
HETATM   18  H11 UNL     1      -2.731  -1.117   0.367  1.00  0.00           H  
HETATM   19  H12 UNL     1      -1.563  -0.284   1.423  1.00  0.00           H  
CONECT    1    2    2    8    9
CONECT    2    3   10
CONECT    3    4    5    6
CONECT    4   11   12   13
CONECT    5   14
CONECT    6    7   15   16
CONECT    7   17   18   19
END
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SMILES for HMDB0061882 (3-Methyl-1-penten-3-ol)

CCC(C)(O)C=C
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INCHI for HMDB0061882 (3-Methyl-1-penten-3-ol)

InChI=1S/C6H12O/c1-4-6(3,7)5-2/h4,7H,1,5H2,2-3H3
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC6H12O
Average Molecular Weight100.1589
Monoisotopic Molecular Weight100.088815006
IUPAC Name3-methylpent-1-en-3-ol
Traditional Name1-penten-3-ol, 3-methyl-
CAS Registry NumberNot Available
SMILES
CCC(C)(O)C=C
InChI Identifier
InChI=1S/C6H12O/c1-4-6(3,7)5-2/h4,7H,1,5H2,2-3H3
InChI KeyHFYAEUXHCMTPOL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentTertiary alcohols
Alternative Parents
Substituents
  • Tertiary alcohol
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound13519
PDB IDNot Available
ChEBI ID88375
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. Dijkstra FY, Wiken TO: Studies on mushroom flavours 2. Flavour compounds in coprinus comatus. Z Lebensm Unters Forsch. 1976;160(3):263-9. [PubMed:988687 ]
  2. Van Lier JE, Da Costa AL, Smith LL: Cholesterol autoxidation: identification of the volatile fragments. Chem Phys Lipids. 1975 Aug;14(4):327-35. [PubMed:1175253 ]
  3. Miller A 3rd, Scanlan RA, Lee JS, Libbey LM, Morgan ME: Volatile compounds produced in sterile fish muscle (Sebastes melanops) by Pseudomonas perolens. Appl Microbiol. 1973 Feb;25(2):257-61. [PubMed:4694344 ]
  4. Bernard F, Daele V, Mellouki A, Sidebottom H: Studies of the gas phase reactions of linalool, 6-methyl-5-hepten-2-ol and 3-methyl-1-penten-3-ol with O3 and OH radicals. J Phys Chem A. 2012 Jun 21;116(24):6113-26. doi: 10.1021/jp211355d. Epub 2012 Feb 29. [PubMed:22316013 ]
  5. Tang R, Zhang JP, Zhang ZN: Electrophysiological and behavioral responses of male fall webworm moths (Hyphantria cunea) to Herbivory-induced mulberry (Morus alba) leaf volatiles. PLoS One. 2012;7(11):e49256. doi: 10.1371/journal.pone.0049256. Epub 2012 Nov 14. [PubMed:23166622 ]
  6. James H. Babler, 'Ethyl Z- and E-2-vinyl-2-methylcyclobutanecarboxylate.' U.S. Patent US3994953, issued November 30, 1976. [Link]
  7. Michael Rosenberger, '1-(2,6,6-Trimethyl-3-hydroxy or lower alkanoyloxycyclohexen-1-yl)-3-methyl-4-penten-1-yn-3-ol compound.' U.S. Patent US4045476, issued October, 1974. [Link]
  8. Teodor Lukac, Erich Widmer, Reinhard Zell, 'Process for producing cyclohexenes.' U.S. Patent US4323711, issued May, 1980. [Link]