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Showing NP-Card for 3-methyl-3-buten-2-ol (NP0251674)

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Record Information
Version2.0
Created at2022-09-07 14:56:09 UTC
Updated at2022-09-07 14:56:10 UTC
NP-MRD IDNP0251674
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-methyl-3-buten-2-ol
DescriptionXi-3-Methyl-3-buten-2-ol 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). Xi-3-Methyl-3-buten-2-ol is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, xi-3-Methyl-3-buten-2-ol has been detected, but not quantified in, a few different foods, such as cereals and cereal products, citrus, and fruits. 3-methyl-3-buten-2-ol is found in Dactylanthus taylorii and Vaccinium macrocarpon. This could make XI-3-methyl-3-buten-2-ol a potential biomarker for the consumption of these foods.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0251674 (3-methyl-3-buten-2-ol)


  Mrv0541 05061311242D          

  6  5  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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
    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
  4  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 NP0251674 (3-methyl-3-buten-2-ol)

     RDKit          3D

 16 15  0  0  0  0  0  0  0  0999 V2000
   -1.2651    1.5584   -0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6903    0.3758    0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4419   -0.7753   -0.5361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6615    0.2478    0.5931 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6595   -0.2884   -0.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6226   -0.6781    1.6406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2682    1.7213   -0.4359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7103    2.4075    0.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8974   -1.2968    0.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7861   -1.5204   -1.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2291   -0.4884   -1.2341 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0613    1.1768    0.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5717    0.3699   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1892   -0.4008   -1.4341 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0345   -1.2953   -0.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4881   -1.1139    1.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0
  4  6  1  0
  4  2  1  0
  2  3  1  0
  2  1  2  3
  5 13  1  0
  5 14  1  0
  5 15  1  0
  4 12  1  1
  6 16  1  0
  3  9  1  0
  3 10  1  0
  3 11  1  0
  1  7  1  0
  1  8  1  0
M  END
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3D SDF for NP0251674 (3-methyl-3-buten-2-ol)


  Mrv0541 05061311242D          

  6  5  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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
    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
  4  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>
NP0251674

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O/c1-4(2)5(3)6/h5-6H,1H2,2-3H3

> <INCHI_KEY>
JEYLKNVLTAPJAF-UHFFFAOYSA-N

> <FORMULA>
C5H10O

> <MOLECULAR_WEIGHT>
86.1323

> <EXACT_MASS>
86.073164942

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
10.158105507138796

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.96

> <JCHEM_LOGP>
0.8726090510000001

> <ALOGPS_LOGS>
0.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.45289351943246

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7259043746002414

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
26.1248

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e+02 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0251674 (3-methyl-3-buten-2-ol)

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PDB for NP0251674 (3-methyl-3-buten-2-ol)
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       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.850   1.334   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  C   UNK     0       2.310   1.334   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    4                                                            
CONECT    3    5                                                            
CONECT    4    1    2    5                                                  
CONECT    5    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 NP0251674 (3-methyl-3-buten-2-ol)
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SMILES for NP0251674 (3-methyl-3-buten-2-ol)
CC(O)C(C)=C
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INCHI for NP0251674 (3-methyl-3-buten-2-ol)
InChI=1S/C5H10O/c1-4(2)5(3)6/h5-6H,1H2,2-3H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC5H10O
Average Mass86.1323 Da
Monoisotopic Mass86.07316 Da
IUPAC Name3-methylbut-3-en-2-ol
Traditional Name3-buten-2-ol, 3-methyl-
CAS Registry NumberNot Available
SMILES
CC(O)C(C)=C
InChI Identifier
InChI=1S/C5H10O/c1-4(2)5(3)6/h5-6H,1H2,2-3H3
InChI KeyJEYLKNVLTAPJAF-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Dactylanthus tayloriiLOTUS Database
Vaccinium macrocarponLOTUS Database
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 DescriptorsNot Available
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
logP0.96ALOGPS
logP0.87ChemAxon
logS0.13ALOGPS
pKa (Strongest Acidic)17.45ChemAxon
pKa (Strongest Basic)-1.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity26.12 m³·mol⁻¹ChemAxon
Polarizability10.16 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0039779  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019429  
KNApSAcK IDNot Available
Chemspider ID59707  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound66329  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]