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Showing metabocard for Octanal (HMDB0001140)

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enzymes (1) Show 1 protein
Record Information
Version5.0
StatusDetected and Quantified
Creation Date2005-11-16 15:48:42 UTC
Update Date2023-02-21 17:15:28 UTC
HMDB IDHMDB0001140
Secondary Accession Numbers
  • HMDB01140
Metabolite Identification
Common NameOctanal
DescriptionOctanal, also known as 1-caprylaldehyde or aldehyde C-8, 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. Thus, octanal is considered to be a fatty aldehyde lipid molecule. A saturated fatty aldehyde formally arising from reduction of the carboxy group of caprylic acid (octanoic acid). Octanal is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Octanal exists in all eukaryotes, ranging from yeast to humans. Octanal is an aldehydic, citrus, and fat tasting compound. Octanal is commonly found in high concentrations in limes, caraway, and mandarin orange (clementine, tangerine) and in lower concentrations in wild carrots and carrots. Octanal has also been detected, but not quantified in several different foods, such as cherry tomato, brussel sprouts, alaska wild rhubarbs, sweet marjorams, and sunflowers.
Structure
Data?1676999728
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0001140 (Octanal)


  Mrv1652303202019012D          

  9  8  0  0  0  0            999 V2000
    0.0000   -0.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7127    0.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7161    0.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4356   -0.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4356   -0.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1551    0.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1517    0.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8677   -0.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8677   -0.1825    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
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
Download

3D MOL for HMDB0001140 (Octanal)

HMDB0001140
     RDKit          3D
Octanal
 25 24  0  0  0  0  0  0  0  0999 V2000
   -3.6951   -0.8019   -0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7616    0.3043    0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3394   -0.2272    0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3989    0.8807    0.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0349    0.4058    0.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5687   -0.1177   -0.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9917   -0.5710   -0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9351    0.5017   -0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5457    1.6469    0.0331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8111   -0.8420   -1.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7236   -0.6619    0.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3268   -1.8082   -0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0564    0.6467    1.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    1.1213   -0.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0803   -0.5714   -0.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3394   -1.0577    0.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5172    1.7746   -0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6962    1.1727    1.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0183   -0.4362    1.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6558    1.1766    1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9071   -0.9756   -0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250    0.6403   -1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3508   -1.1022   -1.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0813   -1.3764    0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9985    0.2778    0.1685 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
M  END
Download

3D SDF for HMDB0001140 (Octanal)


  Mrv1652303202019012D          

  9  8  0  0  0  0            999 V2000
    0.0000   -0.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7127    0.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7161    0.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4356   -0.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4356   -0.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1551    0.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1517    0.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8677   -0.1825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8677   -0.1825    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
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0001140

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3

> <INCHI_KEY>
NUJGJRNETVAIRJ-UHFFFAOYSA-N

> <FORMULA>
C8H16O

> <MOLECULAR_WEIGHT>
128.212

> <EXACT_MASS>
128.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
16.4514327113307

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octanal

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
2.5414172053333326

> <ALOGPS_LOGS>
-2.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.785516056058132

> <JCHEM_PKA_STRONGEST_BASIC>
-6.944305999531319

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
39.3502

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.89e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
octanal

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0001140 (Octanal)

HMDB0001140
     RDKit          3D
Octanal
 25 24  0  0  0  0  0  0  0  0999 V2000
   -3.6951   -0.8019   -0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7616    0.3043    0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3394   -0.2272    0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3989    0.8807    0.6044 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0349    0.4058    0.6991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5687   -0.1177   -0.5806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9917   -0.5710   -0.4236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9351    0.5017   -0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5457    1.6469    0.0331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8111   -0.8420   -1.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7236   -0.6619    0.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3268   -1.8082   -0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0564    0.6467    1.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8670    1.1213   -0.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0803   -0.5714   -0.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3394   -1.0577    0.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5172    1.7746   -0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6962    1.1727    1.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0183   -0.4362    1.4377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6558    1.1766    1.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9071   -0.9756   -0.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250    0.6403   -1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3508   -1.1022   -1.3569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0813   -1.3764    0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9985    0.2778    0.1685 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  1 10  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
M  END
Download

PDB for HMDB0001140 (Octanal)

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1  C   UNK     0       0.000  -0.341   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.330   0.424   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.337   0.424   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.680  -0.341   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.680  -0.341   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.023   0.424   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.017   0.424   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.353  -0.341   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -5.353  -0.341   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6                                                            
CONECT    9    7                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END
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3D PDB for HMDB0001140 (Octanal)

COMPND    HMDB0001140
HETATM    1  C1  UNL     1      -3.695  -0.802  -0.309  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.762   0.304   0.109  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.339  -0.227   0.185  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.399   0.881   0.604  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.035   0.406   0.699  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.569  -0.118  -0.581  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.992  -0.571  -0.424  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.935   0.502  -0.046  1.00  0.00           C  
HETATM    9  O1  UNL     1       3.546   1.647   0.033  1.00  0.00           O  
HETATM   10  H1  UNL     1      -3.811  -0.842  -1.424  1.00  0.00           H  
HETATM   11  H2  UNL     1      -4.724  -0.662   0.104  1.00  0.00           H  
HETATM   12  H3  UNL     1      -3.327  -1.808  -0.007  1.00  0.00           H  
HETATM   13  H4  UNL     1      -3.056   0.647   1.108  1.00  0.00           H  
HETATM   14  H5  UNL     1      -2.867   1.121  -0.631  1.00  0.00           H  
HETATM   15  H6  UNL     1      -1.080  -0.571  -0.825  1.00  0.00           H  
HETATM   16  H7  UNL     1      -1.339  -1.058   0.903  1.00  0.00           H  
HETATM   17  H8  UNL     1      -0.517   1.775  -0.025  1.00  0.00           H  
HETATM   18  H9  UNL     1      -0.696   1.173   1.643  1.00  0.00           H  
HETATM   19  H10 UNL     1       1.018  -0.436   1.438  1.00  0.00           H  
HETATM   20  H11 UNL     1       1.656   1.177   1.143  1.00  0.00           H  
HETATM   21  H12 UNL     1       0.907  -0.976  -0.891  1.00  0.00           H  
HETATM   22  H13 UNL     1       1.525   0.640  -1.399  1.00  0.00           H  
HETATM   23  H14 UNL     1       3.351  -1.102  -1.357  1.00  0.00           H  
HETATM   24  H15 UNL     1       3.081  -1.376   0.363  1.00  0.00           H  
HETATM   25  H16 UNL     1       4.999   0.278   0.169  1.00  0.00           H  
CONECT    1    2   10   11   12
CONECT    2    3   13   14
CONECT    3    4   15   16
CONECT    4    5   17   18
CONECT    5    6   19   20
CONECT    6    7   21   22
CONECT    7    8   23   24
CONECT    8    9    9   25
END
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SMILES for HMDB0001140 (Octanal)

CCCCCCCC=O
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INCHI for HMDB0001140 (Octanal)

InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-CaprylaldehydeChEBI
1-OctaldehydeChEBI
1-OctanalChEBI
1-OctylaldehydeChEBI
Aldehyde C-8ChEBI
C-8 AldehydeChEBI
CaprylaldehydChEBI
CaprylaldehydeChEBI
Caprylic aldehydeChEBI
KaprylaldehydChEBI
N-CaprylaldehydeChEBI
N-OctaldehydeChEBI
N-OctanalChEBI
N-Octyl aldehydeChEBI
N-OctylalChEBI
Octan-1-alChEBI
OctanaldehydeChEBI
Octanoic aldehydeChEBI
OctylaldehydChEBI
OctylaldehydeChEBI
OktanalChEBI
OktylaldehydChEBI
Aldehyde C8HMDB
Antifoam-LFHMDB
OctaldehydeHMDB
OctanalMeSH
Chemical FormulaC8H16O
Average Molecular Weight128.212
Monoisotopic Molecular Weight128.120115134
IUPAC Nameoctanal
Traditional Nameoctanal
CAS Registry Number124-13-0
SMILES
CCCCCCCC=O
InChI Identifier
InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3
InChI KeyNUJGJRNETVAIRJ-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 Descriptors
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-23 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.56 mg/mLNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.29 g/LALOGPS
logP3.19ALOGPS
logP2.54ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)17.79ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity39.35 m³·mol⁻¹ChemAxon
Polarizability16.45 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]+129.92731661259
DarkChem[M-H]-126.55931661259
AllCCS[M+H]+132.44532859911
AllCCS[M-H]-135.28632859911
DeepCCS[M+H]+138.75830932474
DeepCCS[M-H]-136.67130932474
DeepCCS[M-2H]-172.44830932474
DeepCCS[M+Na]+147.36130932474
AllCCS[M+H]+132.432859911
AllCCS[M+H-H2O]+128.332859911
AllCCS[M+NH4]+136.332859911
AllCCS[M+Na]+137.432859911
AllCCS[M-H]-135.332859911
AllCCS[M+Na-2H]-138.032859911
AllCCS[M+HCOO]-141.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
OctanalCCCCCCCC=O1280.1Standard polar33892256
OctanalCCCCCCCC=O978.6Standard non polar33892256
OctanalCCCCCCCC=O1004.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Octanal,1TMS,isomer #1CCCCCCC=CO[Si](C)(C)C1226.7Semi standard non polar33892256
Octanal,1TMS,isomer #1CCCCCCC=CO[Si](C)(C)C1162.0Standard non polar33892256
Octanal,1TMS,isomer #1CCCCCCC=CO[Si](C)(C)C1278.4Standard polar33892256
Octanal,1TBDMS,isomer #1CCCCCCC=CO[Si](C)(C)C(C)(C)C1435.6Semi standard non polar33892256
Octanal,1TBDMS,isomer #1CCCCCCC=CO[Si](C)(C)C(C)(C)C1381.0Standard non polar33892256
Octanal,1TBDMS,isomer #1CCCCCCC=CO[Si](C)(C)C(C)(C)C1443.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Octanal EI-B (Non-derivatized)splash10-052f-9000000000-fe177a98511039e9f7a62017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Octanal EI-B (Non-derivatized)splash10-052f-9000000000-5116ccc02f51ccb0e86a2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Octanal EI-B (Non-derivatized)splash10-052f-9000000000-b395bc62397f2d3ead7d2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Octanal EI-B (Non-derivatized)splash10-000x-9000000000-70ec440a61fb959151312017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Octanal GC-EI-TOF (Non-derivatized)splash10-000i-9200000000-f67b980d2d2a991b21792017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Octanal GC-EI-TOF (Non-derivatized)splash10-000i-9300000000-2f4aa9d5b7cd47e5d0022017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Octanal GC-EI-TOF (Non-derivatized)splash10-0udi-4970000000-957d3c05049cd98e4df42017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Octanal EI-B (Non-derivatized)splash10-052f-9000000000-fe177a98511039e9f7a62018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Octanal EI-B (Non-derivatized)splash10-052f-9000000000-5116ccc02f51ccb0e86a2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Octanal EI-B (Non-derivatized)splash10-052f-9000000000-b395bc62397f2d3ead7d2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Octanal EI-B (Non-derivatized)splash10-000x-9000000000-70ec440a61fb959151312018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Octanal GC-EI-TOF (Non-derivatized)splash10-000i-9200000000-f67b980d2d2a991b21792018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Octanal GC-EI-TOF (Non-derivatized)splash10-000i-9300000000-2f4aa9d5b7cd47e5d0022018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Octanal GC-EI-TOF (Non-derivatized)splash10-0udi-4970000000-957d3c05049cd98e4df42018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Octanal GC-MS (Non-derivatized) - 70eV, Positivesplash10-0adl-9000000000-e3eb771931f18e535c7b2016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Octanal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Octanal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-052f-9000000000-23d54ae7b45c372a73252015-03-01Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Octanal EI-B (HITACHI RMU-6M) , Positive-QTOFsplash10-052f-9000000000-afbedb8b18342773ec252012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Octanal EI-B (HITACHI M-80B) , Positive-QTOFsplash10-052f-9000000000-5116ccc02f51ccb0e86a2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Octanal EI-B (HP 5970) , Positive-QTOFsplash10-052f-9000000000-e20fdcbb6710ee07f3032012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Octanal EI-B (HITACHI RMU-6M) , Positive-QTOFsplash10-000x-9000000000-70ec440a61fb959151312012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Octanal 35V, Positive-QTOFsplash10-03di-5900000000-bfe65c70c387eb909dfe2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octanal 10V, Positive-QTOFsplash10-004i-1900000000-e4de633fb7345cb25ac32015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octanal 20V, Positive-QTOFsplash10-01t9-9600000000-ffa4810bd6f0997adbe22015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octanal 40V, Positive-QTOFsplash10-052f-9000000000-0663d075e83465e0b94a2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octanal 10V, Negative-QTOFsplash10-004i-0900000000-54dee15774147b509eee2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octanal 20V, Negative-QTOFsplash10-004i-3900000000-0c41e22b27b06ecc562d2015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octanal 40V, Negative-QTOFsplash10-0006-9000000000-7cb58e4c39970a374f812015-05-27Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octanal 10V, Negative-QTOFsplash10-004i-0900000000-e8448bc978ba2df6edde2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octanal 20V, Negative-QTOFsplash10-004i-2900000000-6d2914c732c6d3bc363a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octanal 40V, Negative-QTOFsplash10-05mo-9000000000-e50228b21fdc354e7b1e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octanal 10V, Positive-QTOFsplash10-0a4l-9000000000-834db11e54f8e63184e92021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octanal 20V, Positive-QTOFsplash10-0a4l-9000000000-35e82065f007831a25822021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Octanal 40V, Positive-QTOFsplash10-052f-9000000000-2e7e4295287c08d9ab422021-09-25Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Experimental 1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, experimental)2012-12-04Wishart LabView Spectrum
Experimental 2D NMR[1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, experimental)2012-12-05Wishart 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
  • Membrane (predicted from logP)
Biospecimen Locations
  • Feces
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected and Quantified0-58522.863 nmol/g wet fecesChildren (1-13 years old)Not Specified
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothNormal details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedNewborn (0-30 days old)Both
Normal		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Normal		 details
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
SalivaDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothNormal details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothImmunoglobulin A nephropathy (IgAN) non progressor details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothImmunoglobulin A nephropathy (IgAN) progressor details
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothAutism details
FecesDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothPervasive Developmental Disorder Not Otherwise Specified details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothCrohns disease details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)BothUlcerative colitis details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Nonalcoholic fatty liver disease (NAFLD)		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Campylobacter jejuni infection		 details
FecesDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Both
Ulcerative Colitis		 details
FecesDetected and Quantified0-24412.691 nmol/g wet fecesChildren (1-13 years old)Not Specified
Treated celiac disease		 details
SalivaDetected but not QuantifiedNot QuantifiedChildren (1-13 years old)BothCeliac disease details
Associated Disorders and Diseases
Disease References
Ulcerative colitis
  1. Garner CE, Smith S, de Lacy Costello B, White P, Spencer R, Probert CS, Ratcliffe NM: Volatile organic compounds from feces and their potential for diagnosis of gastrointestinal disease. FASEB J. 2007 Jun;21(8):1675-88. Epub 2007 Feb 21. [PubMed:17314143 ]
  2. Ahmed I, Greenwood R, Costello B, Ratcliffe N, Probert CS: Investigation of faecal volatile organic metabolites as novel diagnostic biomarkers in inflammatory bowel disease. Aliment Pharmacol Ther. 2016 Mar;43(5):596-611. doi: 10.1111/apt.13522. Epub 2016 Jan 25. [PubMed:26806034 ]
Nonalcoholic fatty liver disease
  1. Raman M, Ahmed I, Gillevet PM, Probert CS, Ratcliffe NM, Smith S, Greenwood R, Sikaroodi M, Lam V, Crotty P, Bailey J, Myers RP, Rioux KP: Fecal microbiome and volatile organic compound metabolome in obese humans with nonalcoholic fatty liver disease. Clin Gastroenterol Hepatol. 2013 Jul;11(7):868-75.e1-3. doi: 10.1016/j.cgh.2013.02.015. Epub 2013 Feb 27. [PubMed:23454028 ]
Autism
  1. De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]
Pervasive developmental disorder not otherwise specified
  1. De Angelis M, Piccolo M, Vannini L, Siragusa S, De Giacomo A, Serrazzanetti DI, Cristofori F, Guerzoni ME, Gobbetti M, Francavilla R: Fecal microbiota and metabolome of children with autism and pervasive developmental disorder not otherwise specified. PLoS One. 2013 Oct 9;8(10):e76993. doi: 10.1371/journal.pone.0076993. eCollection 2013. [PubMed:24130822 ]
Crohn's disease
  1. Ahmed I, Greenwood R, Costello B, Ratcliffe N, Probert CS: Investigation of faecal volatile organic metabolites as novel diagnostic biomarkers in inflammatory bowel disease. Aliment Pharmacol Ther. 2016 Mar;43(5):596-611. doi: 10.1111/apt.13522. Epub 2016 Jan 25. [PubMed:26806034 ]
Celiac disease
  1. Francavilla R, Ercolini D, Piccolo M, Vannini L, Siragusa S, De Filippis F, De Pasquale I, Di Cagno R, Di Toma M, Gozzi G, Serrazanetti DI, De Angelis M, Gobbetti M: Salivary microbiota and metabolome associated with celiac disease. Appl Environ Microbiol. 2014 Jun;80(11):3416-25. doi: 10.1128/AEM.00362-14. Epub 2014 Mar 21. [PubMed:24657864 ]
  2. Di Cagno R, De Angelis M, De Pasquale I, Ndagijimana M, Vernocchi P, Ricciuti P, Gagliardi F, Laghi L, Crecchio C, Guerzoni ME, Gobbetti M, Francavilla R: Duodenal and faecal microbiota of celiac children: molecular, phenotype and metabolome characterization. BMC Microbiol. 2011 Oct 4;11:219. doi: 10.1186/1471-2180-11-219. [PubMed:21970810 ]
Associated OMIM IDs
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB003339
KNApSAcK IDC00030880
Chemspider ID441
KEGG Compound IDC01545
BioCyc IDCPD-371
BiGG IDNot Available
Wikipedia LinkOctanal
METLIN ID6033
PubChem Compound454
PDB IDNot Available
ChEBI ID17935
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceYokoyama, Toshiharu; Matsuyama, Naoko; Maki, Takao. Preparation of aldehydes. Jpn. Kokai Tokkyo Koho (1992), 6 pp.
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Orhan H, van Holland B, Krab B, Moeken J, Vermeulen NP, Hollander P, Meerman JH: Evaluation of a multi-parameter biomarker set for oxidative damage in man: increased urinary excretion of lipid, protein and DNA oxidation products after one hour of exercise. Free Radic Res. 2004 Dec;38(12):1269-79. [PubMed:15763951 ]

Enzymes

Enzyme Details
1. Retinal dehydrogenase 2
General function:
Involved in oxidoreductase activity
Specific function:
Recognizes as substrates free retinal and cellular retinol-binding protein-bound retinal. Does metabolize octanal and decanal but does not metabolize citral, benzaldehyde, acetaldehyde and propanal efficiently (By similarity).
Gene Name:
ALDH1A2
Uniprot ID:
O94788
Molecular weight:
54672.24