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Showing metabocard for 2,2,4-Trimethylpentane (HMDB0245342)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:25:19 UTC
Update Date2021-09-26 22:53:46 UTC
HMDB IDHMDB0245342
Secondary Accession NumbersNone
Metabolite Identification
Common Name2,2,4-Trimethylpentane
Description2,2,4-Trimethylpentane, also known as (CH3)2chch2c(CH3)3 or iso-octane, belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. Based on a literature review a significant number of articles have been published on 2,2,4-Trimethylpentane. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,2,4-trimethylpentane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,2,4-Trimethylpentane 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 HMDB0245342 (2,2,4-Trimethylpentane)


  Mrv0541 02241205132D          

  8  7  0  0  0  0            999 V2000
    0.1105   -2.0625    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
   -0.6039   -0.8250    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
    0.8250    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
    0.0000    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
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
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3D MOL for HMDB0245342 (2,2,4-Trimethylpentane)

HMDB0245342
     RDKit          3D
2,2,4-Trimethylpentane
 26 25  0  0  0  0  0  0  0  0999 V2000
    1.7920    1.1437   -0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3326   -0.2726   -0.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5342   -1.1661   -0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1949   -0.7171    0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0736    0.0450    0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6502    0.0350   -1.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0963   -0.7376    1.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0743    1.4235    0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5916    1.5045    0.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3611    1.7629   -1.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9055    1.2415   -0.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0934   -0.4548   -1.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5533   -1.2213    0.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4743   -2.1379   -0.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4686   -0.6430   -0.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4941   -0.7012    1.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0292   -1.7818    0.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7263   -1.0056   -1.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7099    0.3974   -1.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1449    0.7254   -1.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3066   -1.7008    0.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0270   -0.1503    1.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6248   -0.9010    2.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6266    2.2036    0.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1460    1.7105    0.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5599    1.3983    1.7284 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
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  6 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
M  END
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3D SDF for HMDB0245342 (2,2,4-Trimethylpentane)


  Mrv0541 02241205132D          

  8  7  0  0  0  0            999 V2000
    0.1105   -2.0625    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
   -0.6039   -0.8250    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
    0.8250    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
    0.0000    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
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245342

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3

> <INCHI_KEY>
NHTMVDHEPJAVLT-UHFFFAOYSA-N

> <FORMULA>
C8H18

> <MOLECULAR_WEIGHT>
114.2285

> <EXACT_MASS>
114.140850576

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
15.662077821122567

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2,4-trimethylpentane

> <ALOGPS_LOGP>
4.49

> <JCHEM_LOGP>
3.560654540333333

> <ALOGPS_LOGS>
-4.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
38.3795

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isooctane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0245342 (2,2,4-Trimethylpentane)

HMDB0245342
     RDKit          3D
2,2,4-Trimethylpentane
 26 25  0  0  0  0  0  0  0  0999 V2000
    1.7920    1.1437   -0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3326   -0.2726   -0.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5342   -1.1661   -0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1949   -0.7171    0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0736    0.0450    0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6502    0.0350   -1.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0963   -0.7376    1.0129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0743    1.4235    0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5916    1.5045    0.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3611    1.7629   -1.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9055    1.2415   -0.4694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0934   -0.4548   -1.6324 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5533   -1.2213    0.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4743   -2.1379   -0.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4686   -0.6430   -0.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4941   -0.7012    1.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0292   -1.7818    0.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7263   -1.0056   -1.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7099    0.3974   -1.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1449    0.7254   -1.9168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3066   -1.7008    0.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0270   -0.1503    1.0740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6248   -0.9010    2.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6266    2.2036    0.1160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1460    1.7105    0.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5599    1.3983    1.7284 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
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  4 17  1  0
  6 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  7 22  1  0
  7 23  1  0
  8 24  1  0
  8 25  1  0
  8 26  1  0
M  END
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PDB for HMDB0245342 (2,2,4-Trimethylpentane)

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  C   UNK     0       0.206  -3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.206  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.127  -1.540   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  C   UNK     0       1.540   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.080   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
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3D PDB for HMDB0245342 (2,2,4-Trimethylpentane)

COMPND    HMDB0245342
HETATM    1  C1  UNL     1       1.792   1.144  -0.317  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.333  -0.273  -0.564  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.534  -1.166  -0.230  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.195  -0.717   0.278  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.074   0.045   0.163  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.650   0.035  -1.237  1.00  0.00           C  
HETATM    7  C7  UNL     1      -2.096  -0.738   1.013  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.074   1.423   0.728  1.00  0.00           C  
HETATM    9  H1  UNL     1       1.592   1.504   0.690  1.00  0.00           H  
HETATM   10  H2  UNL     1       1.361   1.763  -1.138  1.00  0.00           H  
HETATM   11  H3  UNL     1       2.906   1.242  -0.469  1.00  0.00           H  
HETATM   12  H4  UNL     1       1.093  -0.455  -1.632  1.00  0.00           H  
HETATM   13  H5  UNL     1       2.553  -1.221   0.880  1.00  0.00           H  
HETATM   14  H6  UNL     1       2.474  -2.138  -0.718  1.00  0.00           H  
HETATM   15  H7  UNL     1       3.469  -0.643  -0.523  1.00  0.00           H  
HETATM   16  H8  UNL     1       0.494  -0.701   1.355  1.00  0.00           H  
HETATM   17  H9  UNL     1      -0.029  -1.782   0.023  1.00  0.00           H  
HETATM   18  H10 UNL     1      -1.726  -1.006  -1.608  1.00  0.00           H  
HETATM   19  H11 UNL     1      -2.710   0.397  -1.133  1.00  0.00           H  
HETATM   20  H12 UNL     1      -1.145   0.725  -1.917  1.00  0.00           H  
HETATM   21  H13 UNL     1      -2.307  -1.701   0.552  1.00  0.00           H  
HETATM   22  H14 UNL     1      -3.027  -0.150   1.074  1.00  0.00           H  
HETATM   23  H15 UNL     1      -1.625  -0.901   2.009  1.00  0.00           H  
HETATM   24  H16 UNL     1      -0.627   2.204   0.116  1.00  0.00           H  
HETATM   25  H17 UNL     1      -2.146   1.710   0.876  1.00  0.00           H  
HETATM   26  H18 UNL     1      -0.560   1.398   1.728  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3    4   12
CONECT    3   13   14   15
CONECT    4    5   16   17
CONECT    5    6    7    8
CONECT    6   18   19   20
CONECT    7   21   22   23
CONECT    8   24   25   26
END
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SMILES for HMDB0245342 (2,2,4-Trimethylpentane)

CC(C)CC(C)(C)C
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INCHI for HMDB0245342 (2,2,4-Trimethylpentane)

InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(CH3)2chch2c(CH3)3ChEBI
Iso-octaneChEBI
IsobutyltrimethylmethaneChEBI
IsooctaneMeSH
Chemical FormulaC8H18
Average Molecular Weight114.2285
Monoisotopic Molecular Weight114.140850576
IUPAC Name2,2,4-trimethylpentane
Traditional Nameisooctane
CAS Registry NumberNot Available
SMILES
CC(C)CC(C)(C)C
InChI Identifier
InChI=1S/C8H18/c1-7(2)6-8(3,4)5/h7H,6H2,1-5H3
InChI KeyNHTMVDHEPJAVLT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassSaturated hydrocarbons
Sub ClassAlkanes
Direct ParentBranched alkanes
Alternative ParentsNot Available
Substituents
  • Branched alkane
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Indirect biological roleIndustrial application
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
logP4.49ALOGPS
logP3.56ChemAxon
logS-4.1ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity38.38 m³·mol⁻¹ChemAxon
Polarizability15.66 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]+136.95430932474
DeepCCS[M-H]-134.06430932474
DeepCCS[M-2H]-170.68430932474
DeepCCS[M+Na]+146.00630932474
AllCCS[M+H]+123.732859911
AllCCS[M+H-H2O]+119.632859911
AllCCS[M+NH4]+127.632859911
AllCCS[M+Na]+128.732859911
AllCCS[M-H]-128.632859911
AllCCS[M+Na-2H]-132.132859911
AllCCS[M+HCOO]-135.932859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202220.2604 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20224.64 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2314.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid775.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid285.8 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid517.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid371.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid872.7 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid845.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)174.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1511.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid579.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1816.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid600.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid490.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate620.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA647.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water41.8 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,2,4-TrimethylpentaneCC(C)CC(C)(C)C663.6Standard polar33892256
2,2,4-TrimethylpentaneCC(C)CC(C)(C)C694.4Standard non polar33892256
2,2,4-TrimethylpentaneCC(C)CC(C)(C)C692.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,2,4-Trimethylpentane GC-MS (Non-derivatized) - 70eV, Positivesplash10-052f-9000000000-65e84c840b2a17a18d992021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,2,4-Trimethylpentane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-0a4i-9000000000-f08ccc9324e967cfe09d2014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2,4-Trimethylpentane 10V, Positive-QTOFsplash10-014i-1900000000-df9c4228348c0e60b3f72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2,4-Trimethylpentane 20V, Positive-QTOFsplash10-014i-3900000000-5ed02e962691f66db9282016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2,4-Trimethylpentane 40V, Positive-QTOFsplash10-0535-9100000000-af8307b1fd7610d90d062016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2,4-Trimethylpentane 10V, Negative-QTOFsplash10-03di-0900000000-6c2521ef3e59b3971ff72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2,4-Trimethylpentane 20V, Negative-QTOFsplash10-03di-0900000000-13e99ac19c0edb2650bb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2,4-Trimethylpentane 40V, Negative-QTOFsplash10-01ot-9400000000-ba54ddd5172bbd0c6b0c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2,4-Trimethylpentane 10V, Positive-QTOFsplash10-0a4i-9100000000-a44cda83dadb2ef5e2192021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2,4-Trimethylpentane 20V, Positive-QTOFsplash10-0a4i-9000000000-676359e5663d0f0645122021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2,4-Trimethylpentane 40V, Positive-QTOFsplash10-052f-9000000000-a1867ea2ac238d797eaf2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2,4-Trimethylpentane 10V, Negative-QTOFsplash10-03di-0900000000-e85376f8875d5d8518a42021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2,4-Trimethylpentane 20V, Negative-QTOFsplash10-03di-0900000000-5ce0855e0a2d6a0dca8f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,2,4-Trimethylpentane 40V, Negative-QTOFsplash10-03di-4900000000-efd4594924a365acbe632021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
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 ID10445
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkIsooctane
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID62805
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1159291
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 ]