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Showing metabocard for 2-Methylpentanal (HMDB0031578)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:44:09 UTC
Update Date2023-02-21 17:20:54 UTC
HMDB IDHMDB0031578
Secondary Accession Numbers
  • HMDB31578
Metabolite Identification
Common Name2-Methylpentanal
Description2-Methylpentanal belongs to the class of organic compounds known as organic oxides. These are organic compounds containing an oxide group. 2-Methylpentanal is an ethereal, fruity, and green tasting compound. 2-Methylpentanal has been detected, but not quantified in, garden onions (Allium cepa). This could make 2-methylpentanal a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 2-Methylpentanal.
Structure
Data?1677000054
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031578 (2-Methylpentanal)

  Mrv0541 05061306002D          

  7  6  0  0  0  0            999 V2000
   -1.8414   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  2  0  0  0  0
M  END
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3D MOL for HMDB0031578 (2-Methylpentanal)

HMDB0031578
     RDKit          3D
2-Methylpentanal
 19 18  0  0  0  0  0  0  0  0999 V2000
    2.5921   -0.1105   -0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3186   -0.4322    0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2265    0.5746    0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0570    0.2478    0.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6011   -1.1070    0.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0804    1.2391    0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4363    2.1933    0.9375 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4375    0.3982   -1.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1664   -1.0559   -0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1988    0.6175    0.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5254   -0.4908    1.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9639   -1.4356    0.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0037    0.5939   -1.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5227    1.5950    0.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9105    0.3442    1.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9314   -1.9376    0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8611   -1.0692   -0.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5624   -1.2273    0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5082    1.0626   -0.6696 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
  4  5  1  0
  4  6  1  0
  6  7  2  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
M  END
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3D SDF for HMDB0031578 (2-Methylpentanal)

  Mrv0541 05061306002D          

  7  6  0  0  0  0            999 V2000
   -1.8414   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031578

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC(C)C=O

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

> <INCHI_KEY>
FTZILAQGHINQQR-UHFFFAOYSA-N

> <FORMULA>
C6H12O

> <MOLECULAR_WEIGHT>
100.1589

> <EXACT_MASS>
100.088815006

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
12.128100617504316

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methylpentanal

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
1.7506974886666662

> <ALOGPS_LOGS>
-1.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.113503000135125

> <JCHEM_PKA_STRONGEST_BASIC>
-7.014267018288915

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
30.1217

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methylpentaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0031578 (2-Methylpentanal)

HMDB0031578
     RDKit          3D
2-Methylpentanal
 19 18  0  0  0  0  0  0  0  0999 V2000
    2.5921   -0.1105   -0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3186   -0.4322    0.3705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2265    0.5746    0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0570    0.2478    0.7928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6011   -1.1070    0.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0804    1.2391    0.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4363    2.1933    0.9375 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4375    0.3982   -1.3222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1664   -1.0559   -0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1988    0.6175    0.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5254   -0.4908    1.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9639   -1.4356    0.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0037    0.5939   -1.0068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5227    1.5950    0.3934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9105    0.3442    1.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9314   -1.9376    0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8611   -1.0692   -0.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5624   -1.2273    0.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5082    1.0626   -0.6696 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
  4  5  1  0
  4  6  1  0
  6  7  2  0
  1  8  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  2 12  1  0
  3 13  1  0
  3 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
  5 18  1  0
  6 19  1  0
M  END
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PDB for HMDB0031578 (2-Methylpentanal)

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      -3.437  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.564   0.976   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.104  -0.564   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.897  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.564  -0.564   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.231  -0.564   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    6                                                            
CONECT    3    1    4                                                       
CONECT    4    3    6                                                       
CONECT    5    6    7                                                       
CONECT    6    2    4    5                                                  
CONECT    7    5                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0031578 (2-Methylpentanal)

COMPND    HMDB0031578
HETATM    1  C1  UNL     1       2.592  -0.110  -0.338  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.319  -0.432   0.370  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.227   0.575   0.077  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.057   0.248   0.793  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.601  -1.107   0.399  1.00  0.00           C  
HETATM    6  C6  UNL     1      -2.080   1.239   0.308  1.00  0.00           C  
HETATM    7  O1  UNL     1      -2.436   2.193   0.938  1.00  0.00           O  
HETATM    8  H1  UNL     1       2.438   0.398  -1.322  1.00  0.00           H  
HETATM    9  H2  UNL     1       3.166  -1.056  -0.459  1.00  0.00           H  
HETATM   10  H3  UNL     1       3.199   0.618   0.271  1.00  0.00           H  
HETATM   11  H4  UNL     1       1.525  -0.491   1.459  1.00  0.00           H  
HETATM   12  H5  UNL     1       0.964  -1.436   0.063  1.00  0.00           H  
HETATM   13  H6  UNL     1      -0.004   0.594  -1.007  1.00  0.00           H  
HETATM   14  H7  UNL     1       0.523   1.595   0.393  1.00  0.00           H  
HETATM   15  H8  UNL     1      -0.911   0.344   1.889  1.00  0.00           H  
HETATM   16  H9  UNL     1      -0.931  -1.938   0.680  1.00  0.00           H  
HETATM   17  H10 UNL     1      -1.861  -1.069  -0.660  1.00  0.00           H  
HETATM   18  H11 UNL     1      -2.562  -1.227   0.970  1.00  0.00           H  
HETATM   19  H12 UNL     1      -2.508   1.063  -0.670  1.00  0.00           H  
CONECT    1    2    8    9   10
CONECT    2    3   11   12
CONECT    3    4   13   14
CONECT    4    5    6   15
CONECT    5   16   17   18
CONECT    6    7    7   19
END
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SMILES for HMDB0031578 (2-Methylpentanal)

CCCC(C)C=O
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INCHI for HMDB0031578 (2-Methylpentanal)

InChI=1S/C6H12O/c1-3-4-6(2)5-7/h5-6H,3-4H2,1-2H3
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
Chemical FormulaC6H12O
Average Molecular Weight100.1589
Monoisotopic Molecular Weight100.088815006
IUPAC Name2-methylpentanal
Traditional Name2-methylpentaldehyde
CAS Registry Number123-15-9
SMILES
CCCC(C)C=O
InChI Identifier
InChI=1S/C6H12O/c1-3-4-6(2)5-7/h5-6H,3-4H2,1-2H3
InChI KeyFTZILAQGHINQQR-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organic oxides. These are organic compounds containing an oxide group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganic oxides
Sub ClassNot Available
Direct ParentOrganic oxides
Alternative Parents
Substituents
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aldehyde
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility4.2 mg/mL at 25 °CNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen Locations
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008201
KNApSAcK IDNot Available
Chemspider ID28985
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound31245
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. Behr A, Reyer S, Tenhumberg N: Selective hydroformylation-hydrogenation tandem reaction of isoprene to 3-methylpentanal. Dalton Trans. 2011 Nov 28;40(44):11742-7. doi: 10.1039/c1dt11292a. Epub 2011 Sep 29. [PubMed:21960209 ]
  2. Firdous S, Banert K, Auer AA: Viability of 4,5-dihydro-1,2,3,4-oxatriazoles reinvestigated. Chemistry. 2011 May 9;17(20):5539-43. doi: 10.1002/chem.201100231. Epub 2011 Apr 19. [PubMed:21506186 ]
  3. Matsuura 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. Arch Biochem Biophys. 1996 Apr 15;328(2):265-71. [PubMed:8645003 ]
  4. Vermeulen C, Collin S: Synthesis and sensorial properties of mercaptoaldehydes. J Agric Food Chem. 2002 Sep 25;50(20):5654-9. [PubMed:12236693 ]
  5. Widder S, Sabater Luntzel C, Dittner T, Pickenhagen W: 3-Mercapto-2-methylpentan-1-ol, a new powerful aroma compound. J Agric Food Chem. 2000 Feb;48(2):418-23. [PubMed:10691650 ]
  6. Martin HJ, Maser E: Role of human aldo-keto-reductase AKR1B10 in the protection against toxic aldehydes. Chem Biol Interact. 2009 Mar 16;178(1-3):145-50. doi: 10.1016/j.cbi.2008.10.021. Epub 2008 Nov 1. [PubMed:19013440 ]
  7. Chen YH, McDonald FE: New chiral synthons for efficient introduction of bispropionates via stereospecific oxonia-cope rearrangements. J Am Chem Soc. 2006 Apr 12;128(14):4568-9. [PubMed:16594682 ]
  8. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .