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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2012-09-12 02:38:43 UTC

Update Date

2023-02-21 17:28:32 UTC

HMDB ID

HMDB0041014

Secondary Accession Numbers

HMDB41014

Metabolite Identification

Common Name

4-Decenal

Description

4-Decenal 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, 4-decenal is considered to be a fatty aldehyde. 4-Decenal is an aldehydic, citrus, and fatty tasting compound. Based on a literature review very few articles have been published on 4-Decenal.

Structure

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

HMDB0041014
     RDKit          3D
4-Decenal
 29 28  0  0  0  0  0  0  0  0999 V2000
   -4.0990   -0.5700   -0.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0574    0.1744   -0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2141   -0.8146    0.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1551   -0.2277    1.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1989    0.6105    0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4328   -0.2073   -0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7160   -0.4050   -0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6507    0.1757    0.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    1.0716   -0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3176    0.2404   -1.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2722   -0.4168   -0.8962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1215   -0.1399   -0.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0460   -1.6285   -0.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8465   -0.4952   -1.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5425    0.8923    0.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4506    0.7748   -0.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7680   -1.5234   -0.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8442   -1.5010    1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5441    0.3128    2.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5375   -1.0731    1.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8481    1.4095    0.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4730    1.2161    1.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2616   -0.6578   -1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1526   -1.0416   -1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2814    0.6517    1.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3071   -0.6806    0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0385    1.8545   -0.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3031    1.6101    0.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9824    0.2293   -2.2812 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  2  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
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
M  END

HMDB0041014
     RDKit          3D
4-Decenal
 29 28  0  0  0  0  0  0  0  0999 V2000
   -4.0990   -0.5700   -0.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0574    0.1744   -0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2141   -0.8146    0.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1551   -0.2277    1.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1989    0.6105    0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4328   -0.2073   -0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7160   -0.4050   -0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6507    0.1757    0.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    1.0716   -0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3176    0.2404   -1.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2722   -0.4168   -0.8962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1215   -0.1399   -0.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0460   -1.6285   -0.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8465   -0.4952   -1.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5425    0.8923    0.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4506    0.7748   -0.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7680   -1.5234   -0.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8442   -1.5010    1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5441    0.3128    2.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5375   -1.0731    1.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8481    1.4095    0.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4730    1.2161    1.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2616   -0.6578   -1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1526   -1.0416   -1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2814    0.6517    1.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3071   -0.6806    0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0385    1.8545   -0.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3031    1.6101    0.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9824    0.2293   -2.2812 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  2  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
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
M  END

COMPND    HMDB0041014
HETATM    1  C1  UNL     1      -4.099  -0.570  -0.915  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.057   0.174  -0.095  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.214  -0.815   0.631  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.155  -0.228   1.491  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.199   0.610   0.682  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.433  -0.207  -0.344  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.716  -0.405  -0.407  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.651   0.176   0.550  1.00  0.00           C  
HETATM    9  C9  UNL     1       3.608   1.072  -0.258  1.00  0.00           C  
HETATM   10  C10 UNL     1       4.318   0.240  -1.258  1.00  0.00           C  
HETATM   11  O1  UNL     1       5.272  -0.417  -0.896  1.00  0.00           O  
HETATM   12  H1  UNL     1      -5.122  -0.140  -0.741  1.00  0.00           H  
HETATM   13  H2  UNL     1      -4.046  -1.629  -0.637  1.00  0.00           H  
HETATM   14  H3  UNL     1      -3.847  -0.495  -1.993  1.00  0.00           H  
HETATM   15  H4  UNL     1      -3.543   0.892   0.608  1.00  0.00           H  
HETATM   16  H5  UNL     1      -2.451   0.775  -0.791  1.00  0.00           H  
HETATM   17  H6  UNL     1      -1.768  -1.523  -0.108  1.00  0.00           H  
HETATM   18  H7  UNL     1      -2.844  -1.501   1.281  1.00  0.00           H  
HETATM   19  H8  UNL     1      -1.544   0.313   2.377  1.00  0.00           H  
HETATM   20  H9  UNL     1      -0.538  -1.073   1.901  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.848   1.410   0.194  1.00  0.00           H  
HETATM   22  H11 UNL     1       0.473   1.216   1.320  1.00  0.00           H  
HETATM   23  H12 UNL     1      -0.262  -0.658  -1.091  1.00  0.00           H  
HETATM   24  H13 UNL     1       2.153  -1.042  -1.216  1.00  0.00           H  
HETATM   25  H14 UNL     1       2.281   0.652   1.435  1.00  0.00           H  
HETATM   26  H15 UNL     1       3.307  -0.681   0.936  1.00  0.00           H  
HETATM   27  H16 UNL     1       3.038   1.855  -0.796  1.00  0.00           H  
HETATM   28  H17 UNL     1       4.303   1.610   0.420  1.00  0.00           H  
HETATM   29  H18 UNL     1       3.982   0.229  -2.281  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    7   23
CONECT    7    8   24
CONECT    8    9   25   26
CONECT    9   10   27   28
CONECT   10   11   11   29
END

HMDB0041014
     RDKit          3D
4-Decenal
 29 28  0  0  0  0  0  0  0  0999 V2000
   -4.0990   -0.5700   -0.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0574    0.1744   -0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2141   -0.8146    0.6312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1551   -0.2277    1.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1989    0.6105    0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4328   -0.2073   -0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7160   -0.4050   -0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6507    0.1757    0.5503 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081    1.0716   -0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3176    0.2404   -1.2579 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2722   -0.4168   -0.8962 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1215   -0.1399   -0.7411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0460   -1.6285   -0.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8465   -0.4952   -1.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5425    0.8923    0.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4506    0.7748   -0.7912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7680   -1.5234   -0.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8442   -1.5010    1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5441    0.3128    2.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5375   -1.0731    1.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8481    1.4095    0.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4730    1.2161    1.3202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2616   -0.6578   -1.0915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1526   -1.0416   -1.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2814    0.6517    1.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3071   -0.6806    0.9359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0385    1.8545   -0.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3031    1.6101    0.4199 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9824    0.2293   -2.2812 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  2  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
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 10 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₀H₁₈O

Average Molecular Weight

154.2493

Monoisotopic Molecular Weight

154.135765198

IUPAC Name

(4Z)-dec-4-enal

Traditional Name

(4Z)-dec-4-enal

CAS Registry Number

30390-50-2

SMILES

CCCCC\C=C/CCC=O

InChI Identifier

InChI=1S/C10H18O/c1-2-3-4-5-6-7-8-9-10-11/h6-7,10H,2-5,8-9H2,1H3/b7-6-

InChI Key

CWRKZMLUDFBPAO-SREVYHEPSA-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 aldehydes (LMFA06000147 )

Ontology

Physiological effect

Health effect

Nervous system disorder

Central nervous system disorder

Psychiatric disorder

Coma (HMDB: HMDB0041014)
Convulsion (HMDB: HMDB0041014)

Circulatory system disorder

Cardiac disorder

Cardiovascular disease (HMDB: HMDB0041014)

Bleeding (HMDB: HMDB0041014)
Weight loss (HMDB: HMDB0041014)

Digestive system disorder

Gastrointestinal disorder

Nausea (HMDB: HMDB0041014)
Vomiting (HMDB: HMDB0041014)

Renal system and urinary system

Renal disorder

Chronic kidney disease (HMDB: HMDB0041014)
Uremia (HMDB: HMDB0041014)
Kidney disease (HMDB: HMDB0041014)

Cellular substructure

Membrane (HMDB: HMDB0041014)
Cell membrane (HMDB: HMDB0041014)

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0041014)

Route of exposure

Parenteral

Dermal (HMDB: HMDB0041014)

Enteral

Ingestion (HMDB: HMDB0041014)

Source

Exogenous

Food

Food (HMDB: HMDB0041014)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0041014)

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0041014)

Pharmaceutical industry

Biomarker

Uremia (MarkerDB: MDB00029844)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	78.00 to 80.00 °C. @ 10.00 mm Hg	The Good Scents Company Information System
Water Solubility	67.82 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.509 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.027 g/L	ALOGPS
logP	3.98	ALOGPS
logP	3.07	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	15.72	ChemAxon
pKa (Strongest Basic)	-7	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	7	ChemAxon
Refractivity	49.67 m³·mol⁻¹	ChemAxon
Polarizability	19.38 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

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	140.786	31661259
DarkChem	[M-H]-	138.568	31661259
DeepCCS	[M+H]+	142.953	30932474
DeepCCS	[M-H]-	139.998	30932474
DeepCCS	[M-2H]-	177.147	30932474
DeepCCS	[M+Na]+	152.246	30932474
AllCCS	[M+H]+	139.4	32859911
AllCCS	[M+H-H2O]+	135.4	32859911
AllCCS	[M+NH4]+	143.1	32859911
AllCCS	[M+Na]+	144.2	32859911
AllCCS	[M-H]-	143.1	32859911
AllCCS	[M+Na-2H]-	145.1	32859911
AllCCS	[M+HCOO]-	147.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Decenal	CCCCC\C=C/CCC=O	1532.6	Standard polar	33892256
4-Decenal	CCCCC\C=C/CCC=O	1181.6	Standard non polar	33892256
4-Decenal	CCCCC\C=C/CCC=O	1194.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Decenal,1TMS,isomer #1	CCCCC/C=C\CC=CO[Si](C)(C)C	1391.7	Semi standard non polar	33892256
4-Decenal,1TMS,isomer #1	CCCCC/C=C\CC=CO[Si](C)(C)C	1339.3	Standard non polar	33892256
4-Decenal,1TBDMS,isomer #1	CCCCC/C=C\CC=CO[Si](C)(C)C(C)(C)C	1614.6	Semi standard non polar	33892256
4-Decenal,1TBDMS,isomer #1	CCCCC/C=C\CC=CO[Si](C)(C)C(C)(C)C	1550.5	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Decenal GC-MS (Non-derivatized) - 70eV, Positive	splash10-057m-9100000000-755a1dcfb27c9a6c683d	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Decenal GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Decenal GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Decenal 10V, Positive-QTOF	splash10-0a4i-1900000000-15b3f6f3398310ba9141	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Decenal 20V, Positive-QTOF	splash10-0a4r-9600000000-60bb4b8af3a9a8796159	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Decenal 40V, Positive-QTOF	splash10-052f-9000000000-fc2be8eeb876857b0b06	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Decenal 10V, Negative-QTOF	splash10-0udi-0900000000-7e15234360f325dfe575	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Decenal 20V, Negative-QTOF	splash10-0udi-2900000000-4155df0fa4915186d0c0	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Decenal 40V, Negative-QTOF	splash10-0006-9100000000-818b1212430ed8c62e4c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Decenal 10V, Positive-QTOF	splash10-00lu-9000000000-16ee52e0e583aeb5c0ed	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Decenal 20V, Positive-QTOF	splash10-066u-9000000000-52558e675f1257ed58f7	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Decenal 40V, Positive-QTOF	splash10-05mo-9000000000-7e4978c770a950dbba0b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Decenal 10V, Negative-QTOF	splash10-0udi-0900000000-d2363ae8d4dbdcccda80	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Decenal 20V, Negative-QTOF	splash10-0udi-0900000000-4e6e8f36558afabdaa17	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Decenal 40V, Negative-QTOF	splash10-05mo-9000000000-2783d2c4412ec6c22a2c	2021-09-22	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	0.10 +/- 0.03 uM	Adult (>18 years old)	Both	Normal	22626821	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected and Quantified	0.65 +/- 0.17 uM	Adult (>18 years old)	Both	uremia	22626821	details

Associated Disorders and Diseases

Disease References

Uremia
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 ]

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB020878

KNApSAcK ID

C00042393

Chemspider ID

4515119

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5362620

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

MDB00029844

Good Scents ID

rw1582031

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 4-Decenal (HMDB0041014)

MOL for HMDB0041014 (4-Decenal)

3D MOL for HMDB0041014 (4-Decenal)

3D SDF for HMDB0041014 (4-Decenal)

3D-SDF for HMDB0041014 (4-Decenal)

PDB for HMDB0041014 (4-Decenal)

3D PDB for HMDB0041014 (4-Decenal)

SMILES for HMDB0041014 (4-Decenal)

INCHI for HMDB0041014 (4-Decenal)

Structure for HMDB0041014 (4-Decenal)

3D Structure for HMDB0041014 (4-Decenal)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra