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Showing metabocard for Isoprenyl alcohol (HMDB0033854)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 18:37:43 UTC
Update Date2023-02-21 17:23:42 UTC
HMDB IDHMDB0033854
Secondary Accession Numbers
  • HMDB33854
Metabolite Identification
Common NameIsoprenyl alcohol
DescriptionIsoprenyl alcohol, also known as CH2=chc(CH3)2oh or methylbutenol, 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). Isoprenyl alcohol is an earthy, herbal, and oily tasting compound. isoprenyl alcohol has been detected, but not quantified, in a few different foods, such as blackcurrants, citrus, and fruits. This could make isoprenyl alcohol a potential biomarker for the consumption of these foods. A tertiary alcohol that is 3-methylbut-1-ene carrying a hydroxy substituent at position 3.
Structure
Data?1677000221
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033854 (Isoprenyl alcohol)

  Mrv1652305271900172D          

  6  5  0  0  0  0            999 V2000
    1.5395    1.2375    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
    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    0.0000    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
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
M  END
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3D MOL for HMDB0033854 (Isoprenyl alcohol)

HMDB0033854
     RDKit          3D
Isoprenyl alcohol
 16 15  0  0  0  0  0  0  0  0999 V2000
    1.8478   -0.8647    0.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2405   -0.1829   -0.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2316    0.0190   -0.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5078    1.4663   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0010   -0.8525    0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6264   -0.2193   -1.7269 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9090   -0.9661    0.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2693   -1.3172    1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8368    0.2766   -1.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0859    2.1475   -0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5827    1.6345    0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0820    1.6537    0.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0119   -1.0343    0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5713   -1.8533    0.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2129   -0.3322    1.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3537    0.4251   -1.9501 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
  1  7  1  0
  1  8  1  0
  2  9  1  0
  4 10  1  0
  4 11  1  0
  4 12  1  0
  5 13  1  0
  5 14  1  0
  5 15  1  0
  6 16  1  0
M  END
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3D SDF for HMDB0033854 (Isoprenyl alcohol)

  Mrv1652305271900172D          

  6  5  0  0  0  0            999 V2000
    1.5395    1.2375    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
    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    0.0000    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
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033854

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O/c1-4-5(2,3)6/h4,6H,1H2,2-3H3

> <INCHI_KEY>
HNVRRHSXBLFLIG-UHFFFAOYSA-N

> <FORMULA>
C5H10O

> <MOLECULAR_WEIGHT>
86.1323

> <EXACT_MASS>
86.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
10.069133405835554

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylbut-3-en-2-ol

> <ALOGPS_LOGP>
1.20

> <JCHEM_LOGP>
0.9098244476666667

> <ALOGPS_LOGS>
-0.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.836653549736603

> <JCHEM_PKA_STRONGEST_BASIC>
-1.55804773734521

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
26.480999999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.94e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-buten-2-ol, 2-methyl-

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0033854 (Isoprenyl alcohol)

HMDB0033854
     RDKit          3D
Isoprenyl alcohol
 16 15  0  0  0  0  0  0  0  0999 V2000
    1.8478   -0.8647    0.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2405   -0.1829   -0.3334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2316    0.0190   -0.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5078    1.4663   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0010   -0.8525    0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6264   -0.2193   -1.7269 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9090   -0.9661    0.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2693   -1.3172    1.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8368    0.2766   -1.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0859    2.1475   -0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5827    1.6345    0.1358 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0820    1.6537    0.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0119   -1.0343    0.0576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5713   -1.8533    0.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2129   -0.3322    1.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3537    0.4251   -1.9501 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
  1  7  1  0
  1  8  1  0
  2  9  1  0
  4 10  1  0
  4 11  1  0
  4 12  1  0
  5 13  1  0
  5 14  1  0
  5 15  1  0
  6 16  1  0
M  END
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PDB for HMDB0033854 (Isoprenyl alcohol)

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0       2.874   2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540  -1.540   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   0.000   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    5                                                            
CONECT    4    1    5                                                       
CONECT    5    2    3    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 HMDB0033854 (Isoprenyl alcohol)

COMPND    HMDB0033854
HETATM    1  C1  UNL     1       1.848  -0.865   0.604  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.240  -0.183  -0.333  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.232   0.019  -0.407  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.508   1.466  -0.030  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.001  -0.852   0.521  1.00  0.00           C  
HETATM    6  O1  UNL     1      -0.626  -0.219  -1.727  1.00  0.00           O  
HETATM    7  H1  UNL     1       2.909  -0.966   0.590  1.00  0.00           H  
HETATM    8  H2  UNL     1       1.269  -1.317   1.382  1.00  0.00           H  
HETATM    9  H3  UNL     1       1.837   0.277  -1.125  1.00  0.00           H  
HETATM   10  H4  UNL     1      -0.086   2.147  -0.803  1.00  0.00           H  
HETATM   11  H5  UNL     1      -1.583   1.635   0.136  1.00  0.00           H  
HETATM   12  H6  UNL     1       0.082   1.654   0.901  1.00  0.00           H  
HETATM   13  H7  UNL     1      -2.012  -1.034   0.058  1.00  0.00           H  
HETATM   14  H8  UNL     1      -0.571  -1.853   0.685  1.00  0.00           H  
HETATM   15  H9  UNL     1      -1.213  -0.332   1.499  1.00  0.00           H  
HETATM   16  H10 UNL     1      -1.354   0.425  -1.950  1.00  0.00           H  
CONECT    1    2    2    7    8
CONECT    2    3    9
CONECT    3    4    5    6
CONECT    4   10   11   12
CONECT    5   13   14   15
CONECT    6   16
END
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SMILES for HMDB0033854 (Isoprenyl alcohol)

CC(C)(O)C=C
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INCHI for HMDB0033854 (Isoprenyl alcohol)

InChI=1S/C5H10O/c1-4-5(2,3)6/h4,6H,1H2,2-3H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
Chemical FormulaC5H10O
Average Molecular Weight86.1323
Monoisotopic Molecular Weight86.073164942
IUPAC Name2-methylbut-3-en-2-ol
Traditional Name3-buten-2-ol, 2-methyl-
CAS Registry Number115-18-4
SMILES
CC(C)(O)C=C
InChI Identifier
InChI=1S/C5H10O/c1-4-5(2,3)6/h4,6H,1H2,2-3H3
InChI KeyHNVRRHSXBLFLIG-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 Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-28 °CNot Available
Boiling Point97.00 to 99.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility1000 mg/mLNot Available
LogP0.892 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB012034
KNApSAcK IDC00035905
Chemspider ID7959
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound8257
PDB IDNot Available
ChEBI ID132752
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1040251
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .