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Showing metabocard for Neopentyl alcohol (HMDB0255527)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 15:10:43 UTC
Update Date2021-09-26 23:10:25 UTC
HMDB IDHMDB0255527
Secondary Accession NumbersNone
Metabolite Identification
Common NameNeopentyl alcohol
DescriptionNEOPENTYL ALCOHOL, also known as 2,2-dimethylpropanol, 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). Based on a literature review very few articles have been published on NEOPENTYL ALCOHOL. This compound has been identified in human blood as reported by (PMID: 31557052 ). Neopentyl alcohol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Neopentyl alcohol is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0255527 (Neopentyl alcohol)


  Mrv1652306031608312D          

  6  5  0  0  0  0            999 V2000
    1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    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 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  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  4  1  0  0  0  0
M  END
Download

3D MOL for HMDB0255527 (Neopentyl alcohol)

HMDB0255527
     RDKit          3D
Neopentyl alcohol
 18 17  0  0  0  0  0  0  0  0999 V2000
    0.1896    1.5414    0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1636    0.0891   -0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1017   -0.1155   -1.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8795   -0.4579    1.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0650   -0.7422   -0.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0133   -0.6364    0.7317 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1770    1.9082    1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383    1.7495   -0.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4741    2.1935   -0.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0563    0.3869   -0.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7027    0.3221   -2.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3071   -1.1960   -1.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6587    0.1070    2.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5409   -1.5153    1.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9766   -0.5038    1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5233   -0.5223   -1.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7569   -1.8223   -0.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8977   -0.7860    0.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  3 10  1  0
  3 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
M  END
Download

3D SDF for HMDB0255527 (Neopentyl alcohol)


  Mrv1652306031608312D          

  6  5  0  0  0  0            999 V2000
    1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    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 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  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  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255527

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)(C)CO

> <INCHI_IDENTIFIER>
InChI=1S/C5H12O/c1-5(2,3)4-6/h6H,4H2,1-3H3

> <INCHI_KEY>
KPSSIOMAKSHJJG-UHFFFAOYSA-N

> <FORMULA>
C5H12O

> <MOLECULAR_WEIGHT>
88.15

> <EXACT_MASS>
88.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
10.855490690029953

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2-dimethylpropan-1-ol

> <ALOGPS_LOGP>
1.15

> <JCHEM_LOGP>
1.1037269573333335

> <ALOGPS_LOGS>
-0.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.85235774867062

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5511787207314702

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
26.4036

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.05e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
neopentyl alcohol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0255527 (Neopentyl alcohol)

HMDB0255527
     RDKit          3D
Neopentyl alcohol
 18 17  0  0  0  0  0  0  0  0999 V2000
    0.1896    1.5414    0.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1636    0.0891   -0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1017   -0.1155   -1.1954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8795   -0.4579    1.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0650   -0.7422   -0.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0133   -0.6364    0.7317 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1770    1.9082    1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2383    1.7495   -0.2351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4741    2.1935   -0.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0563    0.3869   -0.9215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7027    0.3221   -2.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3071   -1.1960   -1.3183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6587    0.1070    2.1312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5409   -1.5153    1.3803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9766   -0.5038    1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5233   -0.5223   -1.2532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7569   -1.8223   -0.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8977   -0.7860    0.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  3 10  1  0
  3 11  1  0
  3 12  1  0
  4 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  6 18  1  0
M  END
Download

PDB for HMDB0255527 (Neopentyl alcohol)

HEADER    PROTEIN                                 03-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-JUN-16         0                                  
HETATM    1  C   UNK     0       3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.644  -0.564   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.976  -2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.310  -1.334   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    5                                                            
CONECT    2    5                                                            
CONECT    3    5                                                            
CONECT    4    5    6                                                       
CONECT    5    1    2    3    4                                             
CONECT    6    4                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END
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3D PDB for HMDB0255527 (Neopentyl alcohol)

COMPND    HMDB0255527
HETATM    1  C1  UNL     1       0.190   1.541   0.125  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.164   0.089  -0.005  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.102  -0.115  -1.195  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.879  -0.458   1.206  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.065  -0.742  -0.282  1.00  0.00           C  
HETATM    6  O1  UNL     1       2.013  -0.636   0.732  1.00  0.00           O  
HETATM    7  H1  UNL     1       0.177   1.908   1.175  1.00  0.00           H  
HETATM    8  H2  UNL     1       1.238   1.749  -0.235  1.00  0.00           H  
HETATM    9  H3  UNL     1      -0.474   2.193  -0.479  1.00  0.00           H  
HETATM   10  H4  UNL     1      -2.056   0.387  -0.922  1.00  0.00           H  
HETATM   11  H5  UNL     1      -0.703   0.322  -2.119  1.00  0.00           H  
HETATM   12  H6  UNL     1      -1.307  -1.196  -1.318  1.00  0.00           H  
HETATM   13  H7  UNL     1      -0.659   0.107   2.131  1.00  0.00           H  
HETATM   14  H8  UNL     1      -0.541  -1.515   1.380  1.00  0.00           H  
HETATM   15  H9  UNL     1      -1.977  -0.504   1.067  1.00  0.00           H  
HETATM   16  H10 UNL     1       1.523  -0.522  -1.253  1.00  0.00           H  
HETATM   17  H11 UNL     1       0.757  -1.822  -0.317  1.00  0.00           H  
HETATM   18  H12 UNL     1       2.898  -0.786   0.309  1.00  0.00           H  
CONECT    1    2    7    8    9
CONECT    2    3    4    5
CONECT    3   10   11   12
CONECT    4   13   14   15
CONECT    5    6   16   17
CONECT    6   18
END
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SMILES for HMDB0255527 (Neopentyl alcohol)

CC(C)(C)CO
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INCHI for HMDB0255527 (Neopentyl alcohol)

InChI=1S/C5H12O/c1-5(2,3)4-6/h6H,4H2,1-3H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2,2-DimethylpropanolMeSH
Chemical FormulaC5H12O
Average Molecular Weight88.15
Monoisotopic Molecular Weight88.088815006
IUPAC Name2,2-dimethylpropan-1-ol
Traditional Nameneopentyl alcohol
CAS Registry NumberNot Available
SMILES
CC(C)(C)CO
InChI Identifier
InChI=1S/C5H12O/c1-5(2,3)4-6/h6H,4H2,1-3H3
InChI KeyKPSSIOMAKSHJJG-UHFFFAOYSA-N
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 DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
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
PropertyValueSource
logP1.15ALOGPS
logP1.1ChemAxon
logS-0.16ALOGPS
pKa (Strongest Acidic)17.85ChemAxon
pKa (Strongest Basic)-1.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity26.4 m³·mol⁻¹ChemAxon
Polarizability10.86 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
DeepCCS[M+H]+124.42430932474
DeepCCS[M-H]-122.42830932474
DeepCCS[M-2H]-158.02630932474
DeepCCS[M+Na]+132.66830932474
AllCCS[M+H]+120.432859911
AllCCS[M+H-H2O]+116.132859911
AllCCS[M+NH4]+124.532859911
AllCCS[M+Na]+125.632859911
AllCCS[M-H]-128.132859911
AllCCS[M+Na-2H]-132.932859911
AllCCS[M+HCOO]-138.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Neopentyl alcoholCC(C)(C)CO1124.2Standard polar33892256
Neopentyl alcoholCC(C)(C)CO657.5Standard non polar33892256
Neopentyl alcoholCC(C)(C)CO639.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Neopentyl alcohol GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-9000000000-daeeba213636b2a731b12021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neopentyl alcohol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neopentyl alcohol GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Neopentyl alcohol GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-04Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neopentyl alcohol 10V, Positive-QTOFsplash10-0079-9000000000-5db9b3c0340f2d56b41b2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neopentyl alcohol 20V, Positive-QTOFsplash10-00di-9000000000-cadb9ea97e2af50469ab2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neopentyl alcohol 40V, Positive-QTOFsplash10-00di-9000000000-eaacdac0841624978ecd2019-02-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neopentyl alcohol 10V, Negative-QTOFsplash10-000i-9000000000-7f471a32d5393007e4e62019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neopentyl alcohol 20V, Negative-QTOFsplash10-000i-9000000000-1eb54adb235ee67a5f102019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Neopentyl alcohol 40V, Negative-QTOFsplash10-0079-9000000000-7e08d20af520412d10b32019-02-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot 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 ID6164
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6404
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 References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]