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Showing metabocard for 4-Methylpentanal (HMDB0001318)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (1) Show 1 proteinXML
enzymes (1) Show 1 protein
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2023-02-21 17:15:36 UTC
HMDB IDHMDB0001318
Secondary Accession Numbers
  • HMDB01318
Metabolite Identification
Common Name4-Methylpentanal
Description4-Methylpentanal, also known as isohexanal or isocaproaldehyde, belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group. 4-Methylpentanal is an extremely weak basic (essentially neutral) compound (based on its pKa). Within humans, 4-methylpentanal participates in a number of enzymatic reactions. In particular, pregnenolone and 4-methylpentanal can be biosynthesized from 20a,22b-dihydroxycholesterol; which is mediated by the enzyme cholesterol side-chain cleavage enzyme, mitochondrial. In addition, 17a-hydroxypregnenolone and 4-methylpentanal can be biosynthesized from 17a,20a-dihydroxycholesterol through the action of the enzyme cholesterol side-chain cleavage enzyme, mitochondrial. In humans, 4-methylpentanal is involved in the metabolic disorder called the 11-beta-hydroxylase deficiency (cyp11b1) pathway. Outside of the human body, 4-Methylpentanal has been detected, but not quantified in, milk (cow). This could make 4-methylpentanal a potential biomarker for the consumption of these foods.
Structure
Data?1676999736
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0001318 (4-Methylpentanal)


  Mrv0541 02231219032D          

  7  6  0  0  0  0            999 V2000
   -0.2050   -0.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9187    0.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125    0.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6361   -0.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9187    0.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2262   -0.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399    0.0608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
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3D MOL for HMDB0001318 (4-Methylpentanal)

HMDB0001318
     RDKit          3D
4-Methylpentanal
 19 18  0  0  0  0  0  0  0  0999 V2000
   -1.9211   -0.6643    0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6279    0.0801    0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9817    1.3154   -0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2856   -0.8462   -0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -0.2731   -0.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4096    0.1891    0.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5069    0.6716    0.2441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7366   -1.6479    1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6007   -0.0199    1.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3930   -0.8443   -0.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2097    0.3712    1.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9995    1.6548   -0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3133    2.1755   -0.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0938    1.1569   -1.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4502   -1.7373    0.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2120   -1.1828   -1.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5368    0.5480   -1.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1953   -1.0807   -1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.1338    1.4772 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
  6  7  2  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
M  END
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3D SDF for HMDB0001318 (4-Methylpentanal)


  Mrv0541 02231219032D          

  7  6  0  0  0  0            999 V2000
   -0.2050   -0.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9187    0.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5125    0.0608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6361   -0.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9187    0.8845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2262   -0.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399    0.0608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001318

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O/c1-6(2)4-3-5-7/h5-6H,3-4H2,1-2H3

> <INCHI_KEY>
JGEGJYXHCFUMJF-UHFFFAOYSA-N

> <FORMULA>
C6H12O

> <MOLECULAR_WEIGHT>
100.1589

> <EXACT_MASS>
100.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
12.14160725119777

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methylpentanal

> <ALOGPS_LOGP>
1.92

> <JCHEM_LOGP>
1.4947303066666664

> <ALOGPS_LOGS>
-1.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.447978947833938

> <JCHEM_PKA_STRONGEST_BASIC>
-6.94452396022681

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
30.095799999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isocaproaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0001318 (4-Methylpentanal)

HMDB0001318
     RDKit          3D
4-Methylpentanal
 19 18  0  0  0  0  0  0  0  0999 V2000
   -1.9211   -0.6643    0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6279    0.0801    0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9817    1.3154   -0.3726 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2856   -0.8462   -0.3287 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6119   -0.2731   -0.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4096    0.1891    0.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5069    0.6716    0.2441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7366   -1.6479    1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6007   -0.0199    1.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3930   -0.8443   -0.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2097    0.3712    1.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9995    1.6548   -0.0181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3133    2.1755   -0.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0938    1.1569   -1.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4502   -1.7373    0.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2120   -1.1828   -1.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5368    0.5480   -1.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1953   -1.0807   -1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.1338    1.4772 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
  6  7  2  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
M  END
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PDB for HMDB0001318 (4-Methylpentanal)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      -0.383  -0.659   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.715   0.113   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.957   0.113   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.054  -0.659   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.715   1.651   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.289  -0.659   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.621   0.113   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4    5                                                  
CONECT    3    1    6                                                       
CONECT    4    2                                                            
CONECT    5    2                                                            
CONECT    6    3    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 HMDB0001318 (4-Methylpentanal)

COMPND    HMDB0001318
HETATM    1  C1  UNL     1      -1.921  -0.664   0.678  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.628   0.080   0.385  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.982   1.315  -0.373  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.286  -0.846  -0.329  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.612  -0.273  -0.696  1.00  0.00           C  
HETATM    6  C6  UNL     1       2.410   0.189   0.447  1.00  0.00           C  
HETATM    7  O1  UNL     1       3.507   0.672   0.244  1.00  0.00           O  
HETATM    8  H1  UNL     1      -1.737  -1.648   1.138  1.00  0.00           H  
HETATM    9  H2  UNL     1      -2.601  -0.020   1.243  1.00  0.00           H  
HETATM   10  H3  UNL     1      -2.393  -0.844  -0.331  1.00  0.00           H  
HETATM   11  H4  UNL     1      -0.210   0.371   1.366  1.00  0.00           H  
HETATM   12  H5  UNL     1      -2.000   1.655  -0.018  1.00  0.00           H  
HETATM   13  H6  UNL     1      -0.313   2.175  -0.177  1.00  0.00           H  
HETATM   14  H7  UNL     1      -1.094   1.157  -1.464  1.00  0.00           H  
HETATM   15  H8  UNL     1       0.450  -1.737   0.307  1.00  0.00           H  
HETATM   16  H9  UNL     1      -0.212  -1.183  -1.261  1.00  0.00           H  
HETATM   17  H10 UNL     1       1.537   0.548  -1.434  1.00  0.00           H  
HETATM   18  H11 UNL     1       2.195  -1.081  -1.203  1.00  0.00           H  
HETATM   19  H12 UNL     1       2.093   0.134   1.477  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3    4   11
CONECT    3   12   13   14
CONECT    4    5   15   16
CONECT    5    6   17   18
CONECT    6    7    7   19
END
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SMILES for HMDB0001318 (4-Methylpentanal)

CC(C)CCC=O
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INCHI for HMDB0001318 (4-Methylpentanal)

InChI=1S/C6H12O/c1-6(2)4-3-5-7/h5-6H,3-4H2,1-2H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-Methyl valeraldehydeChEBI
IsocaproaldehydeChEBI
IsohexanalChEBI
4-Methyl-valeraldehydeHMDB
4-MethylvaleraldehydeHMDB
Isocaproaldehyde: 4-methyl-pentanalHMDB
IsohexanaHMDB
Chemical FormulaC6H12O
Average Molecular Weight100.1589
Monoisotopic Molecular Weight100.088815006
IUPAC Name4-methylpentanal
Traditional Nameisocaproaldehyde
CAS Registry Number1119-16-0
SMILES
CC(C)CCC=O
InChI Identifier
InChI=1S/C6H12O/c1-6(2)4-3-5-7/h5-6H,3-4H2,1-2H3
InChI KeyJGEGJYXHCFUMJF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlpha-hydrogen aldehydes
Alternative Parents
Substituents
  • Alpha-hydrogen aldehyde
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Not AvailableNot Available
Physical Properties
StateSolid
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
Water Solubility3.8 g/LALOGPS
logP1.92ALOGPS
logP1.49ChemAxon
logS-1.4ALOGPS
pKa (Strongest Acidic)15.45ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity30.1 m³·mol⁻¹ChemAxon
Polarizability12.14 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
DarkChem[M+H]+120.51831661259
DarkChem[M-H]-116.31631661259
AllCCS[M+H]+124.50232859911
AllCCS[M-H]-129.53832859911
DeepCCS[M+H]+127.66830932474
DeepCCS[M-H]-125.62930932474
DeepCCS[M-2H]-161.24830932474
DeepCCS[M+Na]+135.93430932474
AllCCS[M+H]+124.532859911
AllCCS[M+H-H2O]+120.232859911
AllCCS[M+NH4]+128.532859911
AllCCS[M+Na]+129.732859911
AllCCS[M-H]-129.532859911
AllCCS[M+Na-2H]-133.532859911
AllCCS[M+HCOO]-137.832859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.3.42 minutes32390414
Predicted by Siyang on May 30, 202214.883 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.64 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid39.9 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1758.3 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid546.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid209.5 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid374.1 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid256.8 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid599.3 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 Acid657.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)212.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1154.2 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid421.3 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1341.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid407.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid363.6 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate519.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA529.0 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water59.3 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-MethylpentanalCC(C)CCC=O1033.4Standard polar33892256
4-MethylpentanalCC(C)CCC=O733.8Standard non polar33892256
4-MethylpentanalCC(C)CCC=O770.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Methylpentanal,1TMS,isomer #1CC(C)CC=CO[Si](C)(C)C977.6Semi standard non polar33892256
4-Methylpentanal,1TMS,isomer #1CC(C)CC=CO[Si](C)(C)C940.0Standard non polar33892256
4-Methylpentanal,1TMS,isomer #1CC(C)CC=CO[Si](C)(C)C1011.0Standard polar33892256
4-Methylpentanal,1TBDMS,isomer #1CC(C)CC=CO[Si](C)(C)C(C)(C)C1195.3Semi standard non polar33892256
4-Methylpentanal,1TBDMS,isomer #1CC(C)CC=CO[Si](C)(C)C(C)(C)C1166.2Standard non polar33892256
4-Methylpentanal,1TBDMS,isomer #1CC(C)CC=CO[Si](C)(C)C(C)(C)C1208.4Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Methylpentanal GC-MS (Non-derivatized) - 70eV, Positivesplash10-052f-9000000000-bca9e68c6009fa9d2c062017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Methylpentanal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Methylpentanal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylpentanal 10V, Positive-QTOFsplash10-0udi-4900000000-fb4261b2e4f6e3a989602017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylpentanal 20V, Positive-QTOFsplash10-0ue9-9600000000-55f36997fe423e576d102017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylpentanal 40V, Positive-QTOFsplash10-0a4l-9000000000-f50d789cecc6faada43d2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylpentanal 10V, Negative-QTOFsplash10-0002-9000000000-8d50a1d5a37313cc062a2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylpentanal 20V, Negative-QTOFsplash10-0002-9000000000-c2f12b63b2a31cb18f8f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylpentanal 40V, Negative-QTOFsplash10-0006-9000000000-16c6cae0f1217d0ae1a52017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylpentanal 10V, Positive-QTOFsplash10-0a5c-9000000000-9fe8fc0a03ea11fad1f02021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylpentanal 20V, Positive-QTOFsplash10-052f-9000000000-a1773bff919aabed87de2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylpentanal 40V, Positive-QTOFsplash10-05o3-9000000000-dee2ad740e4bdcb047132021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylpentanal 10V, Negative-QTOFsplash10-0002-9000000000-658fe53778817eb823012021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylpentanal 20V, Negative-QTOFsplash10-000t-9000000000-e2fa6386c12bc1f2f5742021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Methylpentanal 40V, Negative-QTOFsplash10-0006-9000000000-ef27d33d100c1fd00b132021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Mitochondria
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 IDFDB022551
KNApSAcK IDNot Available
Chemspider ID126
KEGG Compound IDC02373
BioCyc IDNot Available
BiGG ID39716
Wikipedia LinkNot Available
METLIN ID6155
PubChem Compound129
PDB IDNot Available
ChEBI ID17998
Food Biomarker OntologyNot Available
VMH ID4MPTNL
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceMatsuura K; Deyashiki Y; Bunai Y; Ohya I; Hara A Aldose reductase is a major reductase for isocaproaldehyde, a product of side-chain cleavage of cholesterol, in human and animal adrenal glands. Archives of biochemistry and biophysics (1996), 328(2), 265-71.
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available

Enzymes

Enzyme Details
1. Cholesterol side-chain cleavage enzyme, mitochondrial
General function:
Involved in monooxygenase activity
Specific function:
Catalyzes the side-chain cleavage reaction of cholesterol to pregnenolone.
Gene Name:
CYP11A1
Uniprot ID:
P05108
Molecular weight:
60101.87
Reactions
Cholesterol + reduced adrenal ferredoxin + Oxygen → Pregnenolone + 4-Methylpentanal + oxidized adrenal ferredoxin + Waterdetails
20a,22b-Dihydroxycholesterol + Oxygen + Reduced adrenal ferredoxin + Hydrogen Ion → 4-Methylpentanal + Pregnenolone + Water + Oxidized adrenal ferredoxindetails
17a,20a-Dihydroxycholesterol + Oxygen + Hydrogen Ion + Reduced adrenal ferredoxin → 17a-Hydroxypregnenolone + 4-Methylpentanal + Water + Oxidized adrenal ferredoxindetails