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Showing metabocard for 3-Methylpentan-3-ol (HMDB0302446)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 17:50:45 UTC
Update Date2021-09-23 17:50:45 UTC
HMDB IDHMDB0302446
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-Methylpentan-3-ol
Description3-methylpentan-3-ol is a member of the class of 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 ). Thus, 3-methylpentan-3-ol is considered to be a fatty alcohol lipid molecule. 3-methylpentan-3-ol is soluble (in water) and an extremely weak acidic compound (based on its pKa). 3-methylpentan-3-ol is a fruity, green, and leafy tasting compound and can be found in a number of food items such as green bell pepper, pepper (c. annuum), orange bell pepper, and red bell pepper, which makes 3-methylpentan-3-ol a potential biomarker for the consumption of these food products.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302446 (3-Methylpentan-3-ol)


  Mrv0541 02241221352D          

  7  6  0  0  0  0            999 V2000
    0.4125    0.7145    0.0000 O   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
    0.1105   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   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  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
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3D MOL for HMDB0302446 (3-Methylpentan-3-ol)

HMDB0302446
     RDKit          3D
3-Methylpentan-3-ol
 21 20  0  0  0  0  0  0  0  0999 V2000
    2.1347   -1.0824   -0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6495   -1.0482   -0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1343    0.2350    0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4814    1.4433   -0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7645    0.3640    1.6713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3496    0.1588    0.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1721   -0.0951   -0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3899   -0.9582   -1.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5257   -2.0701    0.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5815   -0.2783    0.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1525   -1.1381   -1.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2982   -1.9328    0.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3718    1.9881    0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6190    1.2567   -1.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3627    2.1713   -0.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1778    0.9656    2.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4869   -0.6608    1.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6232    1.1559    1.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0428    0.6019   -0.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6165    0.0441   -1.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6272   -1.1206   -0.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  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
  1 10  1  0
  2 11  1  0
  2 12  1  0
  4 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  7 21  1  0
M  END
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3D SDF for HMDB0302446 (3-Methylpentan-3-ol)


  Mrv0541 02241221352D          

  7  6  0  0  0  0            999 V2000
    0.4125    0.7145    0.0000 O   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
    0.1105   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   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  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302446

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H14O/c1-4-6(3,7)5-2/h7H,4-5H2,1-3H3

> <INCHI_KEY>
FRDAATYAJDYRNW-UHFFFAOYSA-N

> <FORMULA>
C6H14O

> <MOLECULAR_WEIGHT>
102.1748

> <EXACT_MASS>
102.10446507

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
12.706726077647424

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylpentan-3-ol

> <ALOGPS_LOGP>
1.54

> <JCHEM_LOGP>
1.5804273690000004

> <ALOGPS_LOGS>
-0.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.031414560979464

> <JCHEM_PKA_STRONGEST_BASIC>
-1.035459271027582

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
31.1149

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.64e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-3-pentanol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0302446 (3-Methylpentan-3-ol)

HMDB0302446
     RDKit          3D
3-Methylpentan-3-ol
 21 20  0  0  0  0  0  0  0  0999 V2000
    2.1347   -1.0824   -0.3277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6495   -1.0482   -0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1343    0.2350    0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4814    1.4433   -0.3842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7645    0.3640    1.6713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3496    0.1588    0.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1721   -0.0951   -0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3899   -0.9582   -1.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5257   -2.0701    0.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5815   -0.2783    0.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1525   -1.1381   -1.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2982   -1.9328    0.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3718    1.9881    0.0361 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6190    1.2567   -1.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3627    2.1713   -0.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1778    0.9656    2.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4869   -0.6608    1.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6232    1.1559    1.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0428    0.6019   -0.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6165    0.0441   -1.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6272   -1.1206   -0.5320 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  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
  1 10  1  0
  2 11  1  0
  2 12  1  0
  4 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  7 21  1  0
M  END
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PDB for HMDB0302446 (3-Methylpentan-3-ol)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       0.770   1.334   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.540   0.000   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       0.206  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.206  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.874   0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.207   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4    6                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4                                                            
CONECT    6    2    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 HMDB0302446 (3-Methylpentan-3-ol)

COMPND    HMDB0302446
HETATM    1  C1  UNL     1       2.135  -1.082  -0.328  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.650  -1.048  -0.190  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.134   0.235   0.412  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.481   1.443  -0.384  1.00  0.00           C  
HETATM    5  O1  UNL     1       0.765   0.364   1.671  1.00  0.00           O  
HETATM    6  C5  UNL     1      -1.350   0.159   0.699  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.172  -0.095  -0.521  1.00  0.00           C  
HETATM    8  H1  UNL     1       2.390  -0.958  -1.404  1.00  0.00           H  
HETATM    9  H2  UNL     1       2.526  -2.070   0.013  1.00  0.00           H  
HETATM   10  H3  UNL     1       2.582  -0.278   0.299  1.00  0.00           H  
HETATM   11  H4  UNL     1       0.152  -1.138  -1.199  1.00  0.00           H  
HETATM   12  H5  UNL     1       0.298  -1.933   0.378  1.00  0.00           H  
HETATM   13  H6  UNL     1       1.372   1.988   0.036  1.00  0.00           H  
HETATM   14  H7  UNL     1       0.619   1.257  -1.465  1.00  0.00           H  
HETATM   15  H8  UNL     1      -0.363   2.171  -0.293  1.00  0.00           H  
HETATM   16  H9  UNL     1       0.178   0.966   2.200  1.00  0.00           H  
HETATM   17  H10 UNL     1      -1.487  -0.661   1.447  1.00  0.00           H  
HETATM   18  H11 UNL     1      -1.623   1.156   1.149  1.00  0.00           H  
HETATM   19  H12 UNL     1      -3.043   0.602  -0.521  1.00  0.00           H  
HETATM   20  H13 UNL     1      -1.617   0.044  -1.469  1.00  0.00           H  
HETATM   21  H14 UNL     1      -2.627  -1.121  -0.532  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3   11   12
CONECT    3    4    5    6
CONECT    4   13   14   15
CONECT    5   16
CONECT    6    7   17   18
CONECT    7   19   20   21
END
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SMILES for HMDB0302446 (3-Methylpentan-3-ol)

CCC(C)(O)CC
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INCHI for HMDB0302446 (3-Methylpentan-3-ol)

InChI=1S/C6H14O/c1-4-6(3,7)5-2/h7H,4-5H2,1-3H3
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC6H14O
Average Molecular Weight102.1748
Monoisotopic Molecular Weight102.10446507
IUPAC Name3-methylpentan-3-ol
Traditional Name3-methyl-3-pentanol
CAS Registry NumberNot Available
SMILES
CCC(C)(O)CC
InChI Identifier
InChI=1S/C6H14O/c1-4-6(3,7)5-2/h7H,4-5H2,1-3H3
InChI KeyFRDAATYAJDYRNW-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
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
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
logP1.54ALOGPS
logP1.58ChemAxon
logS-0.59ALOGPS
pKa (Strongest Acidic)19.03ChemAxon
pKa (Strongest Basic)-1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity31.11 m³·mol⁻¹ChemAxon
Polarizability12.71 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
AllCCS[M+H]+125.86632859911
AllCCS[M+H-H2O]+121.50632859911
AllCCS[M+Na]+131.10932859911
AllCCS[M+NH4]+129.93532859911
AllCCS[M-H]-130.38132859911
AllCCS[M+Na-2H]-134.37932859911
AllCCS[M+HCOO]-138.79732859911
DeepCCS[M+H]+126.92730932474
DeepCCS[M-H]-124.45130932474
DeepCCS[M-2H]-160.72730932474
DeepCCS[M+Na]+135.33630932474

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
MSMass Spectrum (Electron Ionization)splash10-05fr-9000000000-acdf9d8dda1813c8e5082015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylpentan-3-ol 10V, Positive-QTOFsplash10-0f79-9700000000-0bf269c4e0a5c7655f282016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylpentan-3-ol 20V, Positive-QTOFsplash10-0f79-9400000000-07a34056485379f67ded2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylpentan-3-ol 40V, Positive-QTOFsplash10-0670-9000000000-2413fd4e7726ec33a4a72016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylpentan-3-ol 10V, Negative-QTOFsplash10-0udi-1900000000-bc19e4d00fc3ce67606a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylpentan-3-ol 20V, Negative-QTOFsplash10-0udi-5900000000-e7fbbab0a6452628b8f72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylpentan-3-ol 40V, Negative-QTOFsplash10-0zmr-9200000000-2c81f869f928db6e38bd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylpentan-3-ol 10V, Positive-QTOFsplash10-000i-9000000000-502ea583f4d77d86d6b12021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylpentan-3-ol 20V, Positive-QTOFsplash10-0a4i-9000000000-6c99e4f9753a5be240a92021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylpentan-3-ol 40V, Positive-QTOFsplash10-0a4i-9000000000-a7789222d40cd9115b6c2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylpentan-3-ol 10V, Negative-QTOFsplash10-0udi-0900000000-3ab02485eaffb4e83bff2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylpentan-3-ol 20V, Negative-QTOFsplash10-0udi-3900000000-48d120004e51189a49422021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Methylpentan-3-ol 40V, Negative-QTOFsplash10-0kai-9000000000-76bf260cbd943764c9192021-10-21Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Biological Properties
Cellular LocationsNot Available
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 IDFDB004621
KNApSAcK IDNot Available
Chemspider ID6248
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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 ReferencesNot Available