Hmdb loader

Showing metabocard for 3-Methylhexanal (HMDB0032405)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...Show more...
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2012-09-11 17:49:38 UTC
Update Date2023-02-21 17:22:04 UTC
HMDB IDHMDB0032405
Secondary Accession Numbers
  • HMDB32405
Metabolite Identification
Common Name3-Methylhexanal
Description3-Methylhexanal belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms. Based on a literature review very few articles have been published on 3-Methylhexanal.
Structure
Data?1677000124
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032405 (3-Methylhexanal)

  Mrv0541 05061306302D          

  8  7  0  0  0  0            999 V2000
   -1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -0.1105    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
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.1270    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  5  1  0  0  0  0
  7  2  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
M  END
Download

3D MOL for HMDB0032405 (3-Methylhexanal)

HMDB0032405
     RDKit          3D
3-Methylhexanal
 22 21  0  0  0  0  0  0  0  0999 V2000
    1.9665    1.1051   -0.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1148    1.2024    0.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5490   -0.1033    1.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3201   -0.8161    0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7488   -2.1476    0.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5889   -0.1805   -0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5276    1.1082   -0.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0753    2.0937   -0.4822 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3614    0.8762   -1.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7894    0.3518   -0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4799    2.0800   -0.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3699    1.9915    0.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8259    1.5644    1.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4402   -0.7839    1.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0874   -0.0470    2.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2870   -1.1065   -0.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1164   -2.6223    1.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2061   -2.7479    0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5343   -1.9596    1.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1344   -0.9652   -0.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2620   -0.1133    0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9904    1.2198   -1.8743 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  1  0
  7  8  2  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
M  END
Download

3D SDF for HMDB0032405 (3-Methylhexanal)

  Mrv0541 05061306302D          

  8  7  0  0  0  0            999 V2000
   -1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -0.1105    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
   -0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9059    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    1.1270    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  5  1  0  0  0  0
  7  2  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032405

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC(C)CC=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O/c1-3-4-7(2)5-6-8/h6-7H,3-5H2,1-2H3

> <INCHI_KEY>
ZSJUABCTGCNBPF-UHFFFAOYSA-N

> <FORMULA>
C7H14O

> <MOLECULAR_WEIGHT>
114.1855

> <EXACT_MASS>
114.10446507

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.039402351795426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylhexanal

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
1.9392989716666662

> <ALOGPS_LOGS>
-1.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.143922257794564

> <JCHEM_PKA_STRONGEST_BASIC>
-6.9503103311790255

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
34.696799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.85e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hexanal, 3-methyl-

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032405 (3-Methylhexanal)

HMDB0032405
     RDKit          3D
3-Methylhexanal
 22 21  0  0  0  0  0  0  0  0999 V2000
    1.9665    1.1051   -0.5633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1148    1.2024    0.6828 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5490   -0.1033    1.1057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3201   -0.8161    0.1507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7488   -2.1476    0.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5889   -0.1805   -0.2720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5276    1.1082   -0.9438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0753    2.0937   -0.4822 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3614    0.8762   -1.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7894    0.3518   -0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4799    2.0800   -0.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3699    1.9915    0.5208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8259    1.5644    1.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4402   -0.7839    1.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0874   -0.0470    2.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2870   -1.1065   -0.7352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1164   -2.6223    1.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2061   -2.7479    0.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5343   -1.9596    1.5789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1344   -0.9652   -0.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2620   -0.1133    0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9904    1.2198   -1.8743 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  1  0
  7  8  2  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  2 12  1  0
  2 13  1  0
  3 14  1  0
  3 15  1  0
  4 16  1  0
  5 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
M  END
Download

PDB for HMDB0032405 (3-Methylhexanal)

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      -3.644   2.104   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.357  -0.206   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      -0.976   2.104   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.691   2.104   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.025   1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.357   1.334   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.358   2.104   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    7                                                            
CONECT    3    1    4                                                       
CONECT    4    3    7                                                       
CONECT    5    6    7                                                       
CONECT    6    5    8                                                       
CONECT    7    2    4    5                                                  
CONECT    8    6                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END
Download

3D PDB for HMDB0032405 (3-Methylhexanal)

COMPND    HMDB0032405
HETATM    1  C1  UNL     1       1.967   1.105  -0.563  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.115   1.202   0.683  1.00  0.00           C  
HETATM    3  C3  UNL     1       0.549  -0.103   1.106  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.320  -0.816   0.151  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.749  -2.148   0.828  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.589  -0.181  -0.272  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.528   1.108  -0.944  1.00  0.00           C  
HETATM    8  O1  UNL     1      -2.075   2.094  -0.482  1.00  0.00           O  
HETATM    9  H1  UNL     1       1.361   0.876  -1.444  1.00  0.00           H  
HETATM   10  H2  UNL     1       2.789   0.352  -0.437  1.00  0.00           H  
HETATM   11  H3  UNL     1       2.480   2.080  -0.718  1.00  0.00           H  
HETATM   12  H4  UNL     1       0.370   1.991   0.521  1.00  0.00           H  
HETATM   13  H5  UNL     1       1.826   1.564   1.496  1.00  0.00           H  
HETATM   14  H6  UNL     1       1.440  -0.784   1.294  1.00  0.00           H  
HETATM   15  H7  UNL     1       0.087  -0.047   2.130  1.00  0.00           H  
HETATM   16  H8  UNL     1       0.287  -1.106  -0.735  1.00  0.00           H  
HETATM   17  H9  UNL     1       0.116  -2.622   1.303  1.00  0.00           H  
HETATM   18  H10 UNL     1      -1.206  -2.748   0.015  1.00  0.00           H  
HETATM   19  H11 UNL     1      -1.534  -1.960   1.579  1.00  0.00           H  
HETATM   20  H12 UNL     1      -2.134  -0.965  -0.890  1.00  0.00           H  
HETATM   21  H13 UNL     1      -2.262  -0.113   0.644  1.00  0.00           H  
HETATM   22  H14 UNL     1      -0.990   1.220  -1.874  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3   12   13
CONECT    3    4   14   15
CONECT    4    5    6   16
CONECT    5   17   18   19
CONECT    6    7   20   21
CONECT    7    8    8   22
END
Download

SMILES for HMDB0032405 (3-Methylhexanal)

CCCC(C)CC=O
Download

INCHI for HMDB0032405 (3-Methylhexanal)

InChI=1S/C7H14O/c1-3-4-7(2)5-6-8/h6-7H,3-5H2,1-2H3
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-Methyl-hexanalHMDB
Chemical FormulaC7H14O
Average Molecular Weight114.1855
Monoisotopic Molecular Weight114.10446507
IUPAC Name3-methylhexanal
Traditional Namehexanal, 3-methyl-
CAS Registry Number19269-28-4
SMILES
CCCC(C)CC=O
InChI Identifier
InChI=1S/C7H14O/c1-3-4-7(2)5-6-8/h6-7H,3-5H2,1-2H3
InChI KeyZSJUABCTGCNBPF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentMedium-chain aldehydes
Alternative Parents
Substituents
  • Medium-chain aldehyde
  • Alpha-hydrogen aldehyde
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Feces
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Campylobacter jejuni infection		 details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB009840
KNApSAcK IDNot Available
Chemspider ID123928
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound140511
PDB IDNot Available
ChEBI ID88822
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. (). EAFUS: Everything Added to Food in the United States.. .