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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-04-06 16:20:03 UTC

Update Date

2023-02-21 17:17:40 UTC

HMDB ID

HMDB0012150

Secondary Accession Numbers

HMDB12150

Metabolite Identification

Common Name

2-Keto-6-acetamidocaproate

Description

2-Keto-6-acetamidocaproate is an intermediate in lysine degradation. It can be generated from N6-acetyl-L-lysine. N-acetyl-lysine is an acetylated amino acid. Post-translational lysine-acetylation is one of two major modifications of lysine residues in various proteins. Acetylation of specific lysine residues in the N-terminal domains of core histones is a biochemical marker of active genes. Acetylation is now known to play a major role in eukaryotic transcription. Specifically, acetyltransferase enzymes that act on particular lysine side chains of histones and other proteins are intimately involved in transcriptional activation. N6-acetyl-L-lysine can be converted to 2-Keto-6-acetamidocaproate via the enzyme N6-acetyllysine aminotransferase and then 2-keto-6-acetamidocaproate can be reduced enzymatically to 5-acetamidovalerate.

Structure

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

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      18.642 -17.965   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      25.310 -18.734   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      23.976 -17.964   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      26.643 -17.965   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      22.643 -18.735   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.975 -18.735   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      27.977 -18.735   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      29.311 -17.965   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      21.309 -17.965   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0      19.975 -20.275   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      27.978 -20.274   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      30.645 -18.735   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      29.311 -16.425   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    3    4                                                       
CONECT    3    2    5                                                       
CONECT    4    2    7                                                       
CONECT    5    3    9                                                       
CONECT    6    1   10    9                                                  
CONECT    7    4   11    8                                                  
CONECT    8    7   12   13                                                  
CONECT    9    5    6                                                       
CONECT   10    6                                                            
CONECT   11    7                                                            
CONECT   12    8                                                            
CONECT   13    8                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Keto-6-acetamidocaproic acid	ChEBI
2-Keto-6-acetamidohexanoic acid	ChEBI
2-oxo-6-Acetamidocaproic acid	ChEBI
2-oxo-6-Acetamidocaproate	Kegg
2-Keto-6-acetamidohexanoate	Generator
3-Keto-6-acetamidohexanoate	MeSH
6-acetamido-2-Oxohexanoate	HMDB, Generator
6-acetamido-2-Oxohexanoic acid	HMDB
2-Keto-6-acetamidocaproate	Generator

Chemical Formula

C₈H₁₃NO₄

Average Molecular Weight

187.1931

Monoisotopic Molecular Weight

187.084457909

IUPAC Name

6-acetamido-2-oxohexanoic acid

Traditional Name

6-acetamido-2-oxohexanoic acid

CAS Registry Number

Not Available

SMILES

CC(=O)NCCCCC(=O)C(O)=O

InChI Identifier

InChI=1S/C8H13NO4/c1-6(10)9-5-3-2-4-7(11)8(12)13/h2-5H2,1H3,(H,9,10)(H,12,13)

InChI Key

NGCXIFFZXAZRAF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain keto acids and derivatives. These are keto acids with a 6 to 12 carbon atoms long side chain.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Keto acids and derivatives

Sub Class

Medium-chain keto acids and derivatives

Direct Parent

Medium-chain keto acids and derivatives

Alternative Parents

Substituents

Medium-chain keto acid
Amino fatty acid
Alpha-keto acid
Fatty acyl
Alpha-hydroxy ketone
Acetamide
Carboxamide group
Ketone
Secondary carboxylic acid amide
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organonitrogen compound
Organic oxide
Organic nitrogen compound
Carbonyl group
Organopnictogen compound
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

2-oxo monocarboxylic acid (CHEBI:28376 )
acetamides (CHEBI:28376 )

Ontology

Not Available

Endogenous (HMDB: HMDB0012150)

Pheasant (FooDB: FOOD00430)
Squab (FooDB: FOOD00481)
Turkey (FooDB: FOOD00494)
Quail (FooDB: FOOD00541)
Anatidae (FooDB: FOOD00576)
Rock ptarmigan (FooDB: FOOD00597)
Columbidae (Dove, Pigeon) (FooDB: FOOD00610)
Chicken (FooDB: FOOD00329)
Mallard duck (FooDB: FOOD00353)
Emu (FooDB: FOOD00360)
Greylag goose (FooDB: FOOD00368)
Guinea hen (FooDB: FOOD00373)
Ostrich (FooDB: FOOD00422)
Velvet duck (FooDB: FOOD00427)

Lagomorph

Ovis

Sheep (Mutton, Lamb) (FooDB: FOOD00473)

Bovine

Venison

Deer (FooDB: FOOD00524)
Mule deer (FooDB: FOOD00348)
Elk (FooDB: FOOD00359)

Caprae

Domestic goat (FooDB: FOOD00529)

Swine

Domestic pig (FooDB: FOOD00536)
Wild boar (FooDB: FOOD00307)

Equine

Horse (FooDB: FOOD00378)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.75 g/L	ALOGPS
logP	-0.1	ALOGPS
logP	-0.069	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	3.36	ChemAxon
pKa (Strongest Basic)	-0.63	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.47 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	44.85 m³·mol⁻¹	ChemAxon
Polarizability	18.88 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	145.48	31661259
DarkChem	[M-H]-	138.947	31661259
DeepCCS	[M+H]+	139.066	30932474
DeepCCS	[M-H]-	135.238	30932474
DeepCCS	[M-2H]-	172.651	30932474
DeepCCS	[M+Na]+	148.247	30932474
AllCCS	[M+H]+	141.5	32859911
AllCCS	[M+H-H2O]+	137.8	32859911
AllCCS	[M+NH4]+	145.0	32859911
AllCCS	[M+Na]+	146.0	32859911
AllCCS	[M-H]-	141.0	32859911
AllCCS	[M+Na-2H]-	142.3	32859911
AllCCS	[M+HCOO]-	143.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Keto-6-acetamidocaproate	CC(=O)NCCCCC(=O)C(O)=O	2646.6	Standard polar	33892256
2-Keto-6-acetamidocaproate	CC(=O)NCCCCC(=O)C(O)=O	1823.7	Standard non polar	33892256
2-Keto-6-acetamidocaproate	CC(=O)NCCCCC(=O)C(O)=O	1765.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Keto-6-acetamidocaproate,1TMS,isomer #1	CC(=O)NCCCCC(=O)C(=O)O[Si](C)(C)C	1753.8	Semi standard non polar	33892256
2-Keto-6-acetamidocaproate,1TMS,isomer #2	CC(=O)NCCCC=C(O[Si](C)(C)C)C(=O)O	1880.6	Semi standard non polar	33892256
2-Keto-6-acetamidocaproate,1TMS,isomer #3	CC(=O)N(CCCCC(=O)C(=O)O)[Si](C)(C)C	1827.4	Semi standard non polar	33892256
2-Keto-6-acetamidocaproate,2TMS,isomer #1	CC(=O)NCCCC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1906.0	Semi standard non polar	33892256
2-Keto-6-acetamidocaproate,2TMS,isomer #1	CC(=O)NCCCC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	1847.3	Standard non polar	33892256
2-Keto-6-acetamidocaproate,2TMS,isomer #1	CC(=O)NCCCC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	2138.2	Standard polar	33892256
2-Keto-6-acetamidocaproate,2TMS,isomer #2	CC(=O)N(CCCCC(=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1804.2	Semi standard non polar	33892256
2-Keto-6-acetamidocaproate,2TMS,isomer #2	CC(=O)N(CCCCC(=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1789.7	Standard non polar	33892256
2-Keto-6-acetamidocaproate,2TMS,isomer #2	CC(=O)N(CCCCC(=O)C(=O)O[Si](C)(C)C)[Si](C)(C)C	2008.6	Standard polar	33892256
2-Keto-6-acetamidocaproate,2TMS,isomer #3	CC(=O)N(CCCC=C(O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	1914.9	Semi standard non polar	33892256
2-Keto-6-acetamidocaproate,2TMS,isomer #3	CC(=O)N(CCCC=C(O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	1944.6	Standard non polar	33892256
2-Keto-6-acetamidocaproate,2TMS,isomer #3	CC(=O)N(CCCC=C(O[Si](C)(C)C)C(=O)O)[Si](C)(C)C	2224.9	Standard polar	33892256
2-Keto-6-acetamidocaproate,3TMS,isomer #1	CC(=O)N(CCCC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1873.5	Semi standard non polar	33892256
2-Keto-6-acetamidocaproate,3TMS,isomer #1	CC(=O)N(CCCC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1897.6	Standard non polar	33892256
2-Keto-6-acetamidocaproate,3TMS,isomer #1	CC(=O)N(CCCC=C(O[Si](C)(C)C)C(=O)O[Si](C)(C)C)[Si](C)(C)C	1923.2	Standard polar	33892256
2-Keto-6-acetamidocaproate,1TBDMS,isomer #1	CC(=O)NCCCCC(=O)C(=O)O[Si](C)(C)C(C)(C)C	2034.4	Semi standard non polar	33892256
2-Keto-6-acetamidocaproate,1TBDMS,isomer #2	CC(=O)NCCCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O	2136.8	Semi standard non polar	33892256
2-Keto-6-acetamidocaproate,1TBDMS,isomer #3	CC(=O)N(CCCCC(=O)C(=O)O)[Si](C)(C)C(C)(C)C	2039.2	Semi standard non polar	33892256
2-Keto-6-acetamidocaproate,2TBDMS,isomer #1	CC(=O)NCCCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2388.8	Semi standard non polar	33892256
2-Keto-6-acetamidocaproate,2TBDMS,isomer #1	CC(=O)NCCCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2236.9	Standard non polar	33892256
2-Keto-6-acetamidocaproate,2TBDMS,isomer #1	CC(=O)NCCCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C	2327.4	Standard polar	33892256
2-Keto-6-acetamidocaproate,2TBDMS,isomer #2	CC(=O)N(CCCCC(=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2272.2	Semi standard non polar	33892256
2-Keto-6-acetamidocaproate,2TBDMS,isomer #2	CC(=O)N(CCCCC(=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2229.2	Standard non polar	33892256
2-Keto-6-acetamidocaproate,2TBDMS,isomer #2	CC(=O)N(CCCCC(=O)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2264.9	Standard polar	33892256
2-Keto-6-acetamidocaproate,2TBDMS,isomer #3	CC(=O)N(CCCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2369.1	Semi standard non polar	33892256
2-Keto-6-acetamidocaproate,2TBDMS,isomer #3	CC(=O)N(CCCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2322.6	Standard non polar	33892256
2-Keto-6-acetamidocaproate,2TBDMS,isomer #3	CC(=O)N(CCCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O)[Si](C)(C)C(C)(C)C	2398.9	Standard polar	33892256
2-Keto-6-acetamidocaproate,3TBDMS,isomer #1	CC(=O)N(CCCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2544.2	Semi standard non polar	33892256
2-Keto-6-acetamidocaproate,3TBDMS,isomer #1	CC(=O)N(CCCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2442.4	Standard non polar	33892256
2-Keto-6-acetamidocaproate,3TBDMS,isomer #1	CC(=O)N(CCCC=C(O[Si](C)(C)C(C)(C)C)C(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2322.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Keto-6-acetamidocaproate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9200000000-d77cc429a6b80831b2e4	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Keto-6-acetamidocaproate GC-MS (1 TMS) - 70eV, Positive	splash10-0006-9120000000-24931882682cc9ca4557	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Keto-6-acetamidocaproate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Keto-6-acetamidocaproate 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 - 2-Keto-6-acetamidocaproate 10V, Positive-QTOF	splash10-00g4-0900000000-6d348a4fb73306ffc1cc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Keto-6-acetamidocaproate 20V, Positive-QTOF	splash10-00ba-4900000000-59ff96e4bdcba1a928c6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Keto-6-acetamidocaproate 40V, Positive-QTOF	splash10-0abc-9100000000-ceec5d761829d1e1d9b4	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Keto-6-acetamidocaproate 10V, Negative-QTOF	splash10-000l-1900000000-4b2f9cf7c679af8556dc	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Keto-6-acetamidocaproate 20V, Negative-QTOF	splash10-0006-3900000000-ccfc2e6d68e971b0dde3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Keto-6-acetamidocaproate 40V, Negative-QTOF	splash10-0a4l-9000000000-6d27ffe991d97f72e3f8	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Keto-6-acetamidocaproate 10V, Negative-QTOF	splash10-000i-1900000000-4b397e6e0e66676db95c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Keto-6-acetamidocaproate 20V, Negative-QTOF	splash10-0a4i-9600000000-79719ba078d6d91f68d8	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Keto-6-acetamidocaproate 40V, Negative-QTOF	splash10-052f-9000000000-6e1d74558f5e97910e39	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Keto-6-acetamidocaproate 10V, Positive-QTOF	splash10-03dr-3900000000-cd27d484decdb85b9ec6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Keto-6-acetamidocaproate 20V, Positive-QTOF	splash10-0a4i-9100000000-c0fbc4e876c6503b4883	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Keto-6-acetamidocaproate 40V, Positive-QTOF	splash10-0a4i-9000000000-54ba22f9aeb5e3d15cb6	2021-09-22	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	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]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB028807

KNApSAcK ID

Not Available

Chemspider ID

168403

KEGG Compound ID

C05548

BioCyc ID

2-KETO-6-ACETAMIDOCAPROATE

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

194080

PDB ID

Not Available

ChEBI ID

28376

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for 2-Keto-6-acetamidocaproate (HMDB0012150)

MOL for HMDB0012150 (2-Keto-6-acetamidocaproate)

3D MOL for HMDB0012150 (2-Keto-6-acetamidocaproate)

3D SDF for HMDB0012150 (2-Keto-6-acetamidocaproate)

3D-SDF for HMDB0012150 (2-Keto-6-acetamidocaproate)

PDB for HMDB0012150 (2-Keto-6-acetamidocaproate)

3D PDB for HMDB0012150 (2-Keto-6-acetamidocaproate)

SMILES for HMDB0012150 (2-Keto-6-acetamidocaproate)

INCHI for HMDB0012150 (2-Keto-6-acetamidocaproate)

Structure for HMDB0012150 (2-Keto-6-acetamidocaproate)

3D Structure for HMDB0012150 (2-Keto-6-acetamidocaproate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra