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Showing NP-Card for Prenol (NP0045848)

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Record Information
Version2.0
Created at2022-03-17 19:44:13 UTC
Updated at2022-03-17 19:44:13 UTC
NP-MRD IDNP0045848
Secondary Accession NumbersNone
Natural Product Identification
Common NamePrenol
DescriptionPrenol, also known as prenyl alcohol or butenol methyl, belongs to the class of organic compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl). Thus, prenol is considered to be a fatty alcohol lipid molecule. Prenol is a very hydrophobic molecule, practically insoluble (in water), and relatively neutral. Prenol is a fruity, green, and herb tasting compound. Outside of the human body, Prenol has been detected, but not quantified in, several different foods, such as red raspberries, fruits, cereals and cereal products, blackcurrants, and citrus. This could make prenol a potential biomarker for the consumption of these foods. Prenol is found in Alpinia officinarum, Angelica gigas, Annona montana, Bistorta manshuriensis, Blakeslea trispora, Cananga odorata, Capparis spinosa, Cedronella canariensis, Coffea arabica, Foeniculum vulgare, Opuntia ficus-indica, Pandanus tectorius, Passiflora edulis, Plumeria rubra, Prunus avium , Rhodiola crenulata and Zanthoxylum schinifolium. Constituent of ylang-ylang and hop oils.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0045848 (Prenol)


  Mrv0541 05061305012D          

  6  5  0  0  0  0            999 V2000
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  1  0  0  0  0
M  END
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3D MOL for NP0045848 (Prenol)

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3D SDF for NP0045848 (Prenol)

  Mrv0541 05061305012D          

  6  5  0  0  0  0            999 V2000
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0045848

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=CCO

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O/c1-5(2)3-4-6/h3,6H,4H2,1-2H3

> <INCHI_KEY>
ASUAYTHWZCLXAN-UHFFFAOYSA-N

> <FORMULA>
C5H10O

> <MOLECULAR_WEIGHT>
86.1323

> <EXACT_MASS>
86.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
10.379292573281996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylbut-2-en-1-ol

> <ALOGPS_LOGP>
0.92

> <JCHEM_LOGP>
0.8426690210000004

> <ALOGPS_LOGS>
0.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.402962104093483

> <JCHEM_PKA_STRONGEST_BASIC>
-2.18514437566951

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
27.379499999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prenol

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0045848 (Prenol)
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PDB for NP0045848 (Prenol)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.770   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310   1.334   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       1.540   2.667   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    5                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    1    2    3                                                  
CONECT    6    4                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END

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3D PDB for NP0045848 (Prenol)
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SMILES for NP0045848 (Prenol)
CC(C)=CCO
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INCHI for NP0045848 (Prenol)
InChI=1S/C5H10O/c1-5(2)3-4-6/h3,6H,4H2,1-2H3
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View in JSmol
Synonyms
ValueSource
3-Methyl-2-buten-1-olChEBI
Prenyl alcoholKegg
2-Butenol, 3-methylHMDB
3,3-Dimethylallyl alcoholHMDB
3-Methyl-2-butene-1-olHMDB
3-Methyl-2-butenolHMDB
3-Methyl-2-butenyl alcoholHMDB
3-Methylbut-2-en-1-olHMDB
3-Methylcrotyl alcoholHMDB
Butenol methylHMDB
Dimethylallyl alcoholHMDB
FEMA 3647HMDB
IsopentenolHMDB
Isopentenyl alcoholHMDB
Methyl-3-but-2-en-1-olHMDB
PrenolMeSH
Chemical FormulaC5H10O
Average Mass86.1323 Da
Monoisotopic Mass86.07316 Da
IUPAC Name3-methylbut-2-en-1-ol
Traditional Nameprenol
CAS Registry Number556-82-1
SMILES
CC(C)=CCO
InChI Identifier
InChI=1S/C5H10O/c1-5(2)3-4-6/h3,6H,4H2,1-2H3
InChI KeyASUAYTHWZCLXAN-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Alpinia officinarumLOTUS Database
Angelica gigasLOTUS Database
Annona montanaLOTUS Database
Bistorta manshuriensisLOTUS Database
Blakeslea trisporaLOTUS Database
Cananga odorataLOTUS Database
Capparis spinosaLOTUS Database
Cedronella canariensisLOTUS Database
Coffea arabicaLOTUS Database
Foeniculum vulgareLOTUS Database
Opuntia ficus-indicaLOTUS Database
Pandanus tectoriusLOTUS Database
Passiflora edulisLOTUS Database
Plumeria rubraLOTUS Database
Prunus aviumPlant
Rhodiola crenulataLOTUS Database
Ribes nigrumFooDB
Rubus idaeusFooDB
Zanthoxylum schinifoliumLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl).
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassAlcohols and polyols  
Direct ParentPrimary alcohols  
Alternative Parents
Substituents
  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.92ALOGPS
logP0.84ChemAxon
logS0.09ALOGPS
pKa (Strongest Acidic)16.4ChemAxon
pKa (Strongest Basic)-2.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity27.38 m³·mol⁻¹ChemAxon
Polarizability10.38 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0030124  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB001927  
KNApSAcK IDNot Available
Chemspider ID10700  
KEGG Compound IDC01390  
BioCyc IDPRENOL  
BiGG IDNot Available
Wikipedia LinkPrenol  
METLIN IDNot Available
PubChem Compound11173  
PDB IDNot Available
ChEBI ID16019  
Good Scents IDNot Available
References
General ReferencesNot Available