MiMeDB: Showing metabocard for Decanal (MMDBc0033389)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:46:32 UTC

Update Date

2024-09-29 04:11:19 UTC

Metabolite ID

MMDBc0033389

Metabolite Identification

Common Name

Decanal

Description

Decanal, also known as 1-decyl aldehyde or capraldehyde, 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, decanal is considered to be a fatty aldehyde lipid molecule. Decanal is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Decanal exists in all eukaryotes, ranging from yeast to humans. Decanal is a sweet, aldehydic, and citrus tasting compound. Decanal is found, on average, in the highest concentration within a few different foods, such as corianders, dills, and gingers and in a lower concentration in limes, sweet oranges, and safflowers. Decanal has also been detected, but not quantified, in several different foods, such as fishes, cauliflowers, citrus, fats and oils, and lemon grass. This could make decanal a potential biomarker for the consumption of these foods. Decanal is a potentially toxic compound. Decanal, with regard to humans, has been found to be associated with several diseases such as uremia, asthma, and perillyl alcohol administration for cancer treatment; decanal has also been linked to the inborn metabolic disorder celiac disease. Decanal occurs naturally and is used in fragrances and flavoring. Chronic exposure of uremic toxins can lead to a number of conditions including renal damage, chronic kidney disease and cardiovascular disease. Uremic toxins tend to accumulate in the blood either through dietary excess or through poor filtration by the kidneys.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0011623
     RDKit          3D
Decanal
 31 30  0  0  0  0  0  0  0  0999 V2000
   -2.8201   -1.3786   -0.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4003   -0.0051   -0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2851    1.0175   -0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2832    0.6242    0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1701    1.6443    0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680    1.3409    1.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5093   -0.0049    1.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1803   -0.0725    0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8636   -1.3950   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4847   -1.3533   -1.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3916   -0.3678   -2.0790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0580   -1.3225   -1.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6289   -2.0532   -1.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3395   -1.8103    0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8208   -0.0026    0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2290    0.2437   -1.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8335    0.9703   -1.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6951    2.0181   -0.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8934   -0.3888    0.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7881    0.6075    1.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5750    2.6768    0.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3353    1.6871   -0.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4379    1.4863    2.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6285    2.1728    1.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7387   -0.8013    1.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2153   -0.2284    2.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3778   -0.0097   -0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9235    0.7348    0.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6737   -1.5831    0.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1666   -2.2436   -0.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0254   -2.2036   -1.7634 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  1  0
  9 10  1  0
 10 11  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
M  END

HMDB0011623
     RDKit          3D
Decanal
 31 30  0  0  0  0  0  0  0  0999 V2000
   -2.8201   -1.3786   -0.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4003   -0.0051   -0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2851    1.0175   -0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2832    0.6242    0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1701    1.6443    0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680    1.3409    1.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5093   -0.0049    1.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1803   -0.0725    0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8636   -1.3950   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4847   -1.3533   -1.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3916   -0.3678   -2.0790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0580   -1.3225   -1.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6289   -2.0532   -1.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3395   -1.8103    0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8208   -0.0026    0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2290    0.2437   -1.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8335    0.9703   -1.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6951    2.0181   -0.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8934   -0.3888    0.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7881    0.6075    1.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5750    2.6768    0.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3353    1.6871   -0.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4379    1.4863    2.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6285    2.1728    1.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7387   -0.8013    1.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2153   -0.2284    2.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3778   -0.0097   -0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9235    0.7348    0.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6737   -1.5831    0.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1666   -2.2436   -0.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0254   -2.2036   -1.7634 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  1  0
  9 10  1  0
 10 11  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
M  END

COMPND    HMDB0011623
HETATM    1  C1  UNL     1      -2.820  -1.379  -0.650  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.400  -0.005  -0.377  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.285   1.018  -0.413  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.283   0.624   0.671  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.170   1.644   0.635  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.868   1.341   1.685  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.509  -0.005   1.522  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.180  -0.073   0.183  1.00  0.00           C  
HETATM    9  C9  UNL     1       2.864  -1.395  -0.062  1.00  0.00           C  
HETATM   10  C10 UNL     1       3.485  -1.353  -1.394  1.00  0.00           C  
HETATM   11  O1  UNL     1       3.392  -0.368  -2.079  1.00  0.00           O  
HETATM   12  H1  UNL     1      -2.058  -1.322  -1.442  1.00  0.00           H  
HETATM   13  H2  UNL     1      -3.629  -2.053  -1.016  1.00  0.00           H  
HETATM   14  H3  UNL     1      -2.340  -1.810   0.249  1.00  0.00           H  
HETATM   15  H4  UNL     1      -3.821  -0.003   0.663  1.00  0.00           H  
HETATM   16  H5  UNL     1      -4.229   0.244  -1.044  1.00  0.00           H  
HETATM   17  H6  UNL     1      -1.834   0.970  -1.410  1.00  0.00           H  
HETATM   18  H7  UNL     1      -2.695   2.018  -0.173  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.893  -0.389   0.472  1.00  0.00           H  
HETATM   20  H9  UNL     1      -1.788   0.607   1.650  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.575   2.677   0.798  1.00  0.00           H  
HETATM   22  H11 UNL     1       0.335   1.687  -0.342  1.00  0.00           H  
HETATM   23  H12 UNL     1       0.438   1.486   2.701  1.00  0.00           H  
HETATM   24  H13 UNL     1       1.628   2.173   1.598  1.00  0.00           H  
HETATM   25  H14 UNL     1       0.739  -0.801   1.558  1.00  0.00           H  
HETATM   26  H15 UNL     1       2.215  -0.228   2.354  1.00  0.00           H  
HETATM   27  H16 UNL     1       1.378  -0.010  -0.607  1.00  0.00           H  
HETATM   28  H17 UNL     1       2.924   0.735   0.108  1.00  0.00           H  
HETATM   29  H18 UNL     1       3.674  -1.583   0.698  1.00  0.00           H  
HETATM   30  H19 UNL     1       2.167  -2.244  -0.030  1.00  0.00           H  
HETATM   31  H20 UNL     1       4.025  -2.204  -1.763  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4   17   18
CONECT    4    5   19   20
CONECT    5    6   21   22
CONECT    6    7   23   24
CONECT    7    8   25   26
CONECT    8    9   27   28
CONECT    9   10   29   30
CONECT   10   11   11   31
END

HMDB0011623
     RDKit          3D
Decanal
 31 30  0  0  0  0  0  0  0  0999 V2000
   -2.8201   -1.3786   -0.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4003   -0.0051   -0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2851    1.0175   -0.4134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2832    0.6242    0.6705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1701    1.6443    0.6351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680    1.3409    1.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5093   -0.0049    1.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1803   -0.0725    0.1829 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8636   -1.3950   -0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4847   -1.3533   -1.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3916   -0.3678   -2.0790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0580   -1.3225   -1.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6289   -2.0532   -1.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3395   -1.8103    0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8208   -0.0026    0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2290    0.2437   -1.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8335    0.9703   -1.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6951    2.0181   -0.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8934   -0.3888    0.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7881    0.6075    1.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5750    2.6768    0.7980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3353    1.6871   -0.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4379    1.4863    2.7007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6285    2.1728    1.5975 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7387   -0.8013    1.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2153   -0.2284    2.3543 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3778   -0.0097   -0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9235    0.7348    0.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6737   -1.5831    0.6976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1666   -2.2436   -0.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0254   -2.2036   -1.7634 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  1  0
  9 10  1  0
 10 11  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
M  END

Synonyms

Value	Source
1-Decanal	ChEBI
1-Decyl aldehyde	ChEBI
Capraldehyde	ChEBI
Caprinaldehyde	ChEBI
Decanaldehyde	ChEBI
N-Decaldehyde	ChEBI
N-Decanal	ChEBI
N-Decyl aldehyde	ChEBI
1-Decanal(mixed isomers)	HMDB
Aldehyde C10	HMDB
C-10 Aldehyde	HMDB
Capric aldehyde	HMDB
Caprinic aldehyde	HMDB
Decaldehyde	HMDB
Decanal (acd/name 4.0)	HMDB
Decyl aldehyde	HMDB
Decylic aldehyde	HMDB
N-Decanal (capric aldehyde)	HMDB
Decanal	MeSH

Molecular Formula

C₁₀H₂₀O

Average Mass

156.2652

Monoisotopic Mass

156.151415262

IUPAC Name

decanal

Traditional Name

decanal

CAS Registry Number

112-31-2

SMILES

CCCCCCCCCC=O

InChI Identifier

InChI=1S/C10H20O/c1-2-3-4-5-6-7-8-9-10-11/h10H,2-9H2,1H3

InChI Key

KSMVZQYAVGTKIV-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.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Medium-chain aldehydes

Alternative Parents

Substituents

Medium-chain aldehyde
Alpha-hydrogen aldehyde
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

fatty aldehyde (CHEBI:31457 )
Fatty aldehydes (C12307 )
Fatty aldehydes (LMFA06000052 )
a fatty aldehyde (CPD-8490 )

Functional Ontology

Not Available

Physical Properties

State

Liquid

Predicted Properties

Property	Value	Source
Water Solubility	0.0077 g/L	ALOGPS
logP	4.44	ALOGPS
logP	3.43	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	17.79	ChemAxon
pKa (Strongest Basic)	-6.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	48.55 m³·mol⁻¹	ChemAxon
Polarizability	20.66 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-7749bc046eaf4c263d51	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-87164b5c9889aeaf6447	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-68c403b2d9fe194c1c55	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-05mo-9100000000-d33aea8d64934a73baad	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-7749bc046eaf4c263d51	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-87164b5c9889aeaf6447	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-052f-9000000000-68c403b2d9fe194c1c55	2018-05-18	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-05mo-9100000000-d33aea8d64934a73baad	2018-05-18	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-05g3-9100000000-74578afa9afd554784e5	2016-09-22	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI RMU-6M) , Positive	splash10-052f-9000000000-27a6eb7adbde8b4df4eb	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positive	splash10-052f-9000000000-6583e86a6ea49f801678	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HP 5970) , Positive	splash10-052f-9000000000-68c403b2d9fe194c1c55	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI RMU-6M) , Positive	splash10-05mo-9100000000-d33aea8d64934a73baad	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0a4i-6900000000-e1d9d4a1d621cdb8e783	2021-09-20	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-1900000000-2364cb822acc74394aa5	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4r-8900000000-a60793d40772b1ee3917	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-13163f941fae3335f3dc	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-f8919934fe6be4ffd0fa	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-2900000000-96f0e3848fdde9ff6026	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9100000000-3a8fd3c6c088c5e11ca6	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-f6034c6a8245c68a37ac	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0900000000-e8b015c2539ebca0f921	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05mo-9000000000-37e48635ff257cb68c23	2021-09-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0aou-9000000000-1723af53a3cc3d7ba5d5	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4l-9000000000-e15457d7e27d24aee44b	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-c777b63c4ee6c891865e	2021-09-23	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-052f-9000000000-5c4742446d704137c4cd	2014-09-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, experimental)		2012-12-05	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, experimental)		2014-09-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50.18 MHz, CDCl₃, experimental)		2014-09-23	View Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, CDCl₃, experimental)		2012-12-05	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Blood
Feces
Saliva
Urine

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species
MMDBp0191876	Retinal dehydrogenase 2	Unknown	O94788	Homo sapiens
MMDBp0195625	Aldehyde dehydrogenase family 8 member A1	Unknown	Q9H2A2	Homo sapiens

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Reactions

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference
Uremia	Slight Increase	Association	Human Blood	HMDB	22626821

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown
Bacteria	Proteobacteria	1
Archaea/Archaea	nah	1

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference
Food			FooDB	31437929
Food			FooDB	31437929
Food		Vitis vinifera	FooDB	31437929
Plant	Fruit	Coriandrum sativum	FooDB	31437929
Plant	Fruit	Citrus sinensis	FooDB	31437929
Plant	Fruit	Cucumis sativus	FooDB	31437929
Plant	Tea		FooDB	31437929
Plant	Seed	Anethum graveolens	FooDB	31437929
Plant	Fruit	Citrus aurantiifolia	FooDB	31437929
Plant	Leaves	Coriandrum sativum	FooDB	31437929
Plant	Fruit juice	Citrus sinensis	FooDB	31437929
Plant	Juice	Rubus	FooDB	31437929
Plant	Bean	Phaseolus vulgaris	FooDB	31437929
Plant	Fruit	Citrus reticulata	FooDB	31437929
Plant	Tea	Camellia sinensis	FooDB	31437929
Plant		Allium cepa	FooDB	31437929
Plant		Brassica oleracea var. botrytis	FooDB	31437929
Plant	Fruit	Prunus avium	FooDB	31437929
Plant	Fruit	Prunus avium	FooDB	31437929
Plant	Essential oil	Zingiber officinale	FooDB	31437929
Plant	Seed	Carum carvi	FooDB	31437929
Plant	Plant	Zingiber officinale	FooDB	31437929
Plant	Flower	Carthamus tinctorius	FooDB	31437929
Plant	Plant	Cymbopogon citratus	FooDB	31437929
Plant	Essence	Cucumis sativus	FooDB	31437929
Plant	Fruit	Solanum lycopersicum var. lycopersicum	FooDB	31437929
Plant	Essential oil	Citrus limon	FooDB	31437929
Plant	Fruit	Rubus	FooDB	31437929
Plant	Fruit	Carica papaya	FooDB	31437929
Plant	Tea		FooDB	31437929
Plant	Tea		FooDB	31437929

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Units	Age	Sex	Health Condition	Data Source	Reference
Human Blood	Detected and Quantified	0.15	0.06	uM	Adult (>18 years old)	Both	uremia	HMDB	22626821
Human Blood	Detected and Quantified	0.11	0.03	uM	Adult (>18 years old)	Both	Normal	HMDB	22626821
Human Urine	Detected but not Quantified				Adult (>18 years old)	Both	Normal	HMDB	22284503
Human Saliva	Detected but not Quantified				Adult (>18 years old)	Not Specified	Normal	HMDB	24421258
Human Feces	Detected but not Quantified				Adult (>18 years old)	Both	Normal	HMDB	17314143
Human Feces	Detected but not Quantified				Children (1-13 years old)	Not Specified	Normal	HMDB	21970810
Human Feces	Detected but not Quantified				Adult (>18 years old)	Both	Normal	HMDB	23454028
Human Feces	Detected but not Quantified				Adult (>18 years old)	Both	Normal	HMDB	24922509

External Links

HMDB ID

HMDB0011623

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

BiGG ID

Not Available

Wikipedia Link

Decanal

METLIN ID

Not Available

PubChem Compound

8175

PDB ID

Not Available

ChEBI ID

31457

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Caldwell GS, Bentley MG, Olive PJ: The use of a brine shrimp (Artemia salina) bioassay to assess the toxicity of diatom extracts and short chain aldehydes. Toxicon. 2003 Sep;42(3):301-6. doi: 10.1016/s0041-0101(03)00147-8. [PubMed:14559082 ]
Duranton F, Cohen G, De Smet R, Rodriguez M, Jankowski J, Vanholder R, Argiles A: Normal and pathologic concentrations of uremic toxins. J Am Soc Nephrol. 2012 Jul;23(7):1258-70. doi: 10.1681/ASN.2011121175. Epub 2012 May 24. [PubMed:22626821 ]
Zhang Z, Zhu L, Ma Y, Huang Y, Li G: Preparation of polypyrrole composite solid-phase microextraction fiber coatings by sol-gel technique for the trace analysis of polar biological volatile organic compounds. Analyst. 2013 Feb 21;138(4):1156-66. doi: 10.1039/c2an36231g. [PubMed:23282483 ]

Showing metabocard for Decanal (MMDBc0033389)

MOL for #<Metabolite:0x00007f46c78e2780>

3D MOL for #<Metabolite:0x00007f46c78e2780>

3D SDF for #<Metabolite:0x00007f46c78e2780>

3D-SDF for #<Metabolite:0x00007f46c78e2780>

PDB for #<Metabolite:0x00007f46c78e2780>

3D PDB for #<Metabolite:0x00007f46c78e2780>

SMILES for #<Metabolite:0x00007f46c78e2780>

INCHI for #<Metabolite:0x00007f46c78e2780>

Structure for #<Metabolite:0x00007f46c78e2780>

3D Structure for #<Metabolite:0x00007f46c78e2780>