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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-04-06 16:19:44 UTC

Update Date

2023-02-21 17:17:38 UTC

HMDB ID

HMDB0012131

Secondary Accession Numbers

HMDB12131

Metabolite Identification

Common Name

(S)-5-Amino-3-oxohexanoate

Description

(S)-5-Amino-3-oxohexanoate is an intermediate in lysine degradation. L-Lysine is an essential amino acid that is a necessary building block for all protein in the body and It plays a major role in calcium absorption; building muscle protein; recovering from surgery or sports injuries; and the body's production of hormones, enzymes, and antibodies. In lysine degradation pathway, (S)-5-Amino-3-oxohexanoate is a substrate for the enzyme L-erythro-3,5-diaminohexanoate dehydrogenase (EC 1.4.1.11) and can be generated from L-erythro-3,5-Diaminohexanoate.

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
(S)-5-Amino-3-oxohexanoic acid	Generator
(S)-5-amino-3-oxo-Hexanoic acid	ChEBI, HMDB
(S)-5-amino-3-oxo-Hexanoate	Generator, HMDB
3-keto-5-Aminohexanoate	HMDB, MeSH
3-keto-5-Aminohexanoic acid	HMDB
5-amino-3-Oxohexanoate	HMDB
5-amino-3-Oxohexanoic acid	HMDB
(S)-5-Amino-3-oxohexanoate	ChEBI
3-oxo-5S-Amino-hexanoate	Generator, HMDB

Chemical Formula

C₆H₁₁NO₃

Average Molecular Weight

145.1564

Monoisotopic Molecular Weight

145.073893223

IUPAC Name

(5S)-5-amino-3-oxohexanoic acid

Traditional Name

(S)-5-amino-3-oxohexanoic acid

CAS Registry Number

19355-90-9

SMILES

C[C@H](N)CC(=O)CC(O)=O

InChI Identifier

InChI=1S/C6H11NO3/c1-4(7)2-5(8)3-6(9)10/h4H,2-3,7H2,1H3,(H,9,10)/t4-/m0/s1

InChI Key

FAASBXNEOGMQHS-BYPYZUCNSA-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
Beta-keto acid
Beta-aminoketone
Beta-hydroxy ketone
1,3-dicarbonyl compound
Fatty acyl
Amino acid or derivatives
Amino acid
Ketone
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organopnictogen compound
Organooxygen compound
Primary amine
Organic oxide
Carbonyl group
Amine
Organic oxygen compound
Organic nitrogen compound
Primary aliphatic amine
Hydrocarbon derivative
Organonitrogen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

delta-amino acid (CHEBI:27713 )
3-oxo monocarboxylic acid (CHEBI:27713 )
Oxo fatty acids (C03656 )
Oxo fatty acids (LMFA01060173 )

Ontology

Not Available

Endogenous (HMDB: HMDB0012131)

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	64.3 g/L	ALOGPS
logP	-2.4	ALOGPS
logP	-2.5	ChemAxon
logS	-0.35	ALOGPS
pKa (Strongest Acidic)	4.08	ChemAxon
pKa (Strongest Basic)	9.89	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	80.39 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	35.02 m³·mol⁻¹	ChemAxon
Polarizability	14.24 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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]+	132.872	31661259
DarkChem	[M-H]-	128.583	31661259
DeepCCS	[M+H]+	132.501	30932474
DeepCCS	[M-H]-	128.673	30932474
DeepCCS	[M-2H]-	165.982	30932474
DeepCCS	[M+Na]+	141.522	30932474
AllCCS	[M+H]+	133.8	32859911
AllCCS	[M+H-H2O]+	129.8	32859911
AllCCS	[M+NH4]+	137.6	32859911
AllCCS	[M+Na]+	138.7	32859911
AllCCS	[M-H]-	129.6	32859911
AllCCS	[M+Na-2H]-	131.8	32859911
AllCCS	[M+HCOO]-	134.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(S)-5-Amino-3-oxohexanoate	C[C@H](N)CC(=O)CC(O)=O	2395.9	Standard polar	33892256
(S)-5-Amino-3-oxohexanoate	C[C@H](N)CC(=O)CC(O)=O	1295.0	Standard non polar	33892256
(S)-5-Amino-3-oxohexanoate	C[C@H](N)CC(=O)CC(O)=O	1323.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(S)-5-Amino-3-oxohexanoate,1TMS,isomer #1	C[C@H](N)CC(=O)CC(=O)O[Si](C)(C)C	1371.9	Semi standard non polar	33892256
(S)-5-Amino-3-oxohexanoate,1TMS,isomer #2	C[C@H](N)CC(=CC(=O)O)O[Si](C)(C)C	1535.7	Semi standard non polar	33892256
(S)-5-Amino-3-oxohexanoate,1TMS,isomer #3	C[C@H](N)C=C(CC(=O)O)O[Si](C)(C)C	1488.8	Semi standard non polar	33892256
(S)-5-Amino-3-oxohexanoate,1TMS,isomer #4	C[C@@H](CC(=O)CC(=O)O)N[Si](C)(C)C	1412.3	Semi standard non polar	33892256
(S)-5-Amino-3-oxohexanoate,2TMS,isomer #1	C[C@H](N)CC(=CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	1551.2	Semi standard non polar	33892256
(S)-5-Amino-3-oxohexanoate,2TMS,isomer #1	C[C@H](N)CC(=CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	1627.8	Standard non polar	33892256
(S)-5-Amino-3-oxohexanoate,2TMS,isomer #1	C[C@H](N)CC(=CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	1987.3	Standard polar	33892256
(S)-5-Amino-3-oxohexanoate,2TMS,isomer #2	C[C@H](N)C=C(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	1513.7	Semi standard non polar	33892256
(S)-5-Amino-3-oxohexanoate,2TMS,isomer #2	C[C@H](N)C=C(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	1596.6	Standard non polar	33892256
(S)-5-Amino-3-oxohexanoate,2TMS,isomer #2	C[C@H](N)C=C(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C	2113.3	Standard polar	33892256
(S)-5-Amino-3-oxohexanoate,2TMS,isomer #3	C[C@@H](CC(=O)CC(=O)O[Si](C)(C)C)N[Si](C)(C)C	1507.4	Semi standard non polar	33892256
(S)-5-Amino-3-oxohexanoate,2TMS,isomer #3	C[C@@H](CC(=O)CC(=O)O[Si](C)(C)C)N[Si](C)(C)C	1575.4	Standard non polar	33892256
(S)-5-Amino-3-oxohexanoate,2TMS,isomer #3	C[C@@H](CC(=O)CC(=O)O[Si](C)(C)C)N[Si](C)(C)C	1787.5	Standard polar	33892256
(S)-5-Amino-3-oxohexanoate,2TMS,isomer #4	C[C@@H](CC(=CC(=O)O)O[Si](C)(C)C)N[Si](C)(C)C	1645.4	Semi standard non polar	33892256
(S)-5-Amino-3-oxohexanoate,2TMS,isomer #4	C[C@@H](CC(=CC(=O)O)O[Si](C)(C)C)N[Si](C)(C)C	1658.6	Standard non polar	33892256
(S)-5-Amino-3-oxohexanoate,2TMS,isomer #4	C[C@@H](CC(=CC(=O)O)O[Si](C)(C)C)N[Si](C)(C)C	1972.8	Standard polar	33892256
(S)-5-Amino-3-oxohexanoate,2TMS,isomer #5	C[C@@H](C=C(CC(=O)O)O[Si](C)(C)C)N[Si](C)(C)C	1616.6	Semi standard non polar	33892256
(S)-5-Amino-3-oxohexanoate,2TMS,isomer #5	C[C@@H](C=C(CC(=O)O)O[Si](C)(C)C)N[Si](C)(C)C	1619.6	Standard non polar	33892256
(S)-5-Amino-3-oxohexanoate,2TMS,isomer #5	C[C@@H](C=C(CC(=O)O)O[Si](C)(C)C)N[Si](C)(C)C	1905.3	Standard polar	33892256
(S)-5-Amino-3-oxohexanoate,2TMS,isomer #6	C[C@@H](CC(=O)CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	1602.4	Semi standard non polar	33892256
(S)-5-Amino-3-oxohexanoate,2TMS,isomer #6	C[C@@H](CC(=O)CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	1608.6	Standard non polar	33892256
(S)-5-Amino-3-oxohexanoate,2TMS,isomer #6	C[C@@H](CC(=O)CC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	1970.6	Standard polar	33892256
(S)-5-Amino-3-oxohexanoate,3TMS,isomer #1	C[C@@H](CC(=CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)N[Si](C)(C)C	1656.5	Semi standard non polar	33892256
(S)-5-Amino-3-oxohexanoate,3TMS,isomer #1	C[C@@H](CC(=CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)N[Si](C)(C)C	1724.2	Standard non polar	33892256
(S)-5-Amino-3-oxohexanoate,3TMS,isomer #1	C[C@@H](CC(=CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)N[Si](C)(C)C	1686.6	Standard polar	33892256
(S)-5-Amino-3-oxohexanoate,3TMS,isomer #2	C[C@@H](C=C(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)N[Si](C)(C)C	1643.3	Semi standard non polar	33892256
(S)-5-Amino-3-oxohexanoate,3TMS,isomer #2	C[C@@H](C=C(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)N[Si](C)(C)C	1663.1	Standard non polar	33892256
(S)-5-Amino-3-oxohexanoate,3TMS,isomer #2	C[C@@H](C=C(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)N[Si](C)(C)C	1710.6	Standard polar	33892256
(S)-5-Amino-3-oxohexanoate,3TMS,isomer #3	C[C@@H](CC(=O)CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1695.2	Semi standard non polar	33892256
(S)-5-Amino-3-oxohexanoate,3TMS,isomer #3	C[C@@H](CC(=O)CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1663.9	Standard non polar	33892256
(S)-5-Amino-3-oxohexanoate,3TMS,isomer #3	C[C@@H](CC(=O)CC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1759.3	Standard polar	33892256
(S)-5-Amino-3-oxohexanoate,3TMS,isomer #4	C[C@@H](CC(=CC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1812.6	Semi standard non polar	33892256
(S)-5-Amino-3-oxohexanoate,3TMS,isomer #4	C[C@@H](CC(=CC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1751.3	Standard non polar	33892256
(S)-5-Amino-3-oxohexanoate,3TMS,isomer #4	C[C@@H](CC(=CC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1912.4	Standard polar	33892256
(S)-5-Amino-3-oxohexanoate,3TMS,isomer #5	C[C@@H](C=C(CC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1744.5	Semi standard non polar	33892256
(S)-5-Amino-3-oxohexanoate,3TMS,isomer #5	C[C@@H](C=C(CC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1720.2	Standard non polar	33892256
(S)-5-Amino-3-oxohexanoate,3TMS,isomer #5	C[C@@H](C=C(CC(=O)O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1860.1	Standard polar	33892256
(S)-5-Amino-3-oxohexanoate,4TMS,isomer #1	C[C@@H](CC(=CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1825.6	Semi standard non polar	33892256
(S)-5-Amino-3-oxohexanoate,4TMS,isomer #1	C[C@@H](CC(=CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1810.8	Standard non polar	33892256
(S)-5-Amino-3-oxohexanoate,4TMS,isomer #1	C[C@@H](CC(=CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1671.4	Standard polar	33892256
(S)-5-Amino-3-oxohexanoate,4TMS,isomer #2	C[C@@H](C=C(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1789.0	Semi standard non polar	33892256
(S)-5-Amino-3-oxohexanoate,4TMS,isomer #2	C[C@@H](C=C(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1765.0	Standard non polar	33892256
(S)-5-Amino-3-oxohexanoate,4TMS,isomer #2	C[C@@H](C=C(CC(=O)O[Si](C)(C)C)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1689.0	Standard polar	33892256
(S)-5-Amino-3-oxohexanoate,1TBDMS,isomer #1	C[C@H](N)CC(=O)CC(=O)O[Si](C)(C)C(C)(C)C	1598.0	Semi standard non polar	33892256
(S)-5-Amino-3-oxohexanoate,1TBDMS,isomer #2	C[C@H](N)CC(=CC(=O)O)O[Si](C)(C)C(C)(C)C	1768.0	Semi standard non polar	33892256
(S)-5-Amino-3-oxohexanoate,1TBDMS,isomer #3	C[C@H](N)C=C(CC(=O)O)O[Si](C)(C)C(C)(C)C	1719.8	Semi standard non polar	33892256
(S)-5-Amino-3-oxohexanoate,1TBDMS,isomer #4	C[C@@H](CC(=O)CC(=O)O)N[Si](C)(C)C(C)(C)C	1673.0	Semi standard non polar	33892256
(S)-5-Amino-3-oxohexanoate,2TBDMS,isomer #1	C[C@H](N)CC(=CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	1944.5	Semi standard non polar	33892256
(S)-5-Amino-3-oxohexanoate,2TBDMS,isomer #1	C[C@H](N)CC(=CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2041.1	Standard non polar	33892256
(S)-5-Amino-3-oxohexanoate,2TBDMS,isomer #1	C[C@H](N)CC(=CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2134.8	Standard polar	33892256
(S)-5-Amino-3-oxohexanoate,2TBDMS,isomer #2	C[C@H](N)C=C(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	1931.1	Semi standard non polar	33892256
(S)-5-Amino-3-oxohexanoate,2TBDMS,isomer #2	C[C@H](N)C=C(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2005.4	Standard non polar	33892256
(S)-5-Amino-3-oxohexanoate,2TBDMS,isomer #2	C[C@H](N)C=C(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2203.2	Standard polar	33892256
(S)-5-Amino-3-oxohexanoate,2TBDMS,isomer #3	C[C@@H](CC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	1961.8	Semi standard non polar	33892256
(S)-5-Amino-3-oxohexanoate,2TBDMS,isomer #3	C[C@@H](CC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	1965.5	Standard non polar	33892256
(S)-5-Amino-3-oxohexanoate,2TBDMS,isomer #3	C[C@@H](CC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2009.6	Standard polar	33892256
(S)-5-Amino-3-oxohexanoate,2TBDMS,isomer #4	C[C@@H](CC(=CC(=O)O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2119.0	Semi standard non polar	33892256
(S)-5-Amino-3-oxohexanoate,2TBDMS,isomer #4	C[C@@H](CC(=CC(=O)O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2055.9	Standard non polar	33892256
(S)-5-Amino-3-oxohexanoate,2TBDMS,isomer #4	C[C@@H](CC(=CC(=O)O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2128.9	Standard polar	33892256
(S)-5-Amino-3-oxohexanoate,2TBDMS,isomer #5	C[C@@H](C=C(CC(=O)O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2060.6	Semi standard non polar	33892256
(S)-5-Amino-3-oxohexanoate,2TBDMS,isomer #5	C[C@@H](C=C(CC(=O)O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	1987.1	Standard non polar	33892256
(S)-5-Amino-3-oxohexanoate,2TBDMS,isomer #5	C[C@@H](C=C(CC(=O)O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2092.1	Standard polar	33892256
(S)-5-Amino-3-oxohexanoate,2TBDMS,isomer #6	C[C@@H](CC(=O)CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2064.8	Semi standard non polar	33892256
(S)-5-Amino-3-oxohexanoate,2TBDMS,isomer #6	C[C@@H](CC(=O)CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2026.5	Standard non polar	33892256
(S)-5-Amino-3-oxohexanoate,2TBDMS,isomer #6	C[C@@H](CC(=O)CC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2088.9	Standard polar	33892256
(S)-5-Amino-3-oxohexanoate,3TBDMS,isomer #1	C[C@@H](CC(=CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2272.5	Semi standard non polar	33892256
(S)-5-Amino-3-oxohexanoate,3TBDMS,isomer #1	C[C@@H](CC(=CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2277.6	Standard non polar	33892256
(S)-5-Amino-3-oxohexanoate,3TBDMS,isomer #1	C[C@@H](CC(=CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2088.3	Standard polar	33892256
(S)-5-Amino-3-oxohexanoate,3TBDMS,isomer #2	C[C@@H](C=C(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2289.1	Semi standard non polar	33892256
(S)-5-Amino-3-oxohexanoate,3TBDMS,isomer #2	C[C@@H](C=C(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2222.7	Standard non polar	33892256
(S)-5-Amino-3-oxohexanoate,3TBDMS,isomer #2	C[C@@H](C=C(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2102.0	Standard polar	33892256
(S)-5-Amino-3-oxohexanoate,3TBDMS,isomer #3	C[C@@H](CC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2339.2	Semi standard non polar	33892256
(S)-5-Amino-3-oxohexanoate,3TBDMS,isomer #3	C[C@@H](CC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2277.8	Standard non polar	33892256
(S)-5-Amino-3-oxohexanoate,3TBDMS,isomer #3	C[C@@H](CC(=O)CC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2099.0	Standard polar	33892256
(S)-5-Amino-3-oxohexanoate,3TBDMS,isomer #4	C[C@@H](CC(=CC(=O)O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2479.2	Semi standard non polar	33892256
(S)-5-Amino-3-oxohexanoate,3TBDMS,isomer #4	C[C@@H](CC(=CC(=O)O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2364.7	Standard non polar	33892256
(S)-5-Amino-3-oxohexanoate,3TBDMS,isomer #4	C[C@@H](CC(=CC(=O)O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2185.7	Standard polar	33892256
(S)-5-Amino-3-oxohexanoate,3TBDMS,isomer #5	C[C@@H](C=C(CC(=O)O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2394.4	Semi standard non polar	33892256
(S)-5-Amino-3-oxohexanoate,3TBDMS,isomer #5	C[C@@H](C=C(CC(=O)O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2298.2	Standard non polar	33892256
(S)-5-Amino-3-oxohexanoate,3TBDMS,isomer #5	C[C@@H](C=C(CC(=O)O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2156.1	Standard polar	33892256
(S)-5-Amino-3-oxohexanoate,4TBDMS,isomer #1	C[C@@H](CC(=CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2654.4	Semi standard non polar	33892256
(S)-5-Amino-3-oxohexanoate,4TBDMS,isomer #1	C[C@@H](CC(=CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2532.2	Standard non polar	33892256
(S)-5-Amino-3-oxohexanoate,4TBDMS,isomer #1	C[C@@H](CC(=CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2143.2	Standard polar	33892256
(S)-5-Amino-3-oxohexanoate,4TBDMS,isomer #2	C[C@@H](C=C(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2633.0	Semi standard non polar	33892256
(S)-5-Amino-3-oxohexanoate,4TBDMS,isomer #2	C[C@@H](C=C(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2516.7	Standard non polar	33892256
(S)-5-Amino-3-oxohexanoate,4TBDMS,isomer #2	C[C@@H](C=C(CC(=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2151.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-5-Amino-3-oxohexanoate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9000000000-20dcfb8c82914360959f	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-5-Amino-3-oxohexanoate GC-MS (1 TMS) - 70eV, Positive	splash10-0006-9200000000-0b4e7dce6d4b3415d810	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (S)-5-Amino-3-oxohexanoate 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 - (S)-5-Amino-3-oxohexanoate 10V, Positive-QTOF	splash10-004i-0900000000-647a4d71b859e9149fa6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-5-Amino-3-oxohexanoate 20V, Positive-QTOF	splash10-01si-7900000000-b872446fb7667da8fe0a	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-5-Amino-3-oxohexanoate 40V, Positive-QTOF	splash10-0536-9000000000-f7d2b08ae616d91d4498	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-5-Amino-3-oxohexanoate 10V, Negative-QTOF	splash10-0f6x-1900000000-47c0d74218b3c887510c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-5-Amino-3-oxohexanoate 20V, Negative-QTOF	splash10-0pc0-9700000000-e69de737544fcd2a1e42	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-5-Amino-3-oxohexanoate 40V, Negative-QTOF	splash10-0a5c-9000000000-282c949c80504b9665df	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-5-Amino-3-oxohexanoate 10V, Positive-QTOF	splash10-0006-9000000000-3488045e8c48efbb95a2	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-5-Amino-3-oxohexanoate 20V, Positive-QTOF	splash10-001l-9100000000-252cfe81eeba70994bf1	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-5-Amino-3-oxohexanoate 40V, Positive-QTOF	splash10-0006-9000000000-870e840a802cc02bcdda	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-5-Amino-3-oxohexanoate 10V, Negative-QTOF	splash10-0f6x-3900000000-684df40c184923b6c914	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-5-Amino-3-oxohexanoate 20V, Negative-QTOF	splash10-0a4i-9000000000-b8a79957376cd49ecd71	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (S)-5-Amino-3-oxohexanoate 40V, Negative-QTOF	splash10-00kf-9000000000-e8b69936e288a62436f8	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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

FDB028795

KNApSAcK ID

Not Available

Chemspider ID

389084

KEGG Compound ID

C03656

BioCyc ID

CPD-159

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

440077

PDB ID

KMH

ChEBI ID

27713

Food Biomarker Ontology

Not Available

VMH ID

5A3OHEX

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 (S)-5-Amino-3-oxohexanoate (HMDB0012131)

MOL for HMDB0012131 ((S)-5-Amino-3-oxohexanoate)

3D MOL for HMDB0012131 ((S)-5-Amino-3-oxohexanoate)

3D SDF for HMDB0012131 ((S)-5-Amino-3-oxohexanoate)

3D-SDF for HMDB0012131 ((S)-5-Amino-3-oxohexanoate)

PDB for HMDB0012131 ((S)-5-Amino-3-oxohexanoate)

3D PDB for HMDB0012131 ((S)-5-Amino-3-oxohexanoate)

SMILES for HMDB0012131 ((S)-5-Amino-3-oxohexanoate)

INCHI for HMDB0012131 ((S)-5-Amino-3-oxohexanoate)

Structure for HMDB0012131 ((S)-5-Amino-3-oxohexanoate)

3D Structure for HMDB0012131 ((S)-5-Amino-3-oxohexanoate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra