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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2009-04-06 16:20:30 UTC

Update Date

2023-02-21 17:17:42 UTC

HMDB ID

HMDB0012176

Secondary Accession Numbers

HMDB12176

Metabolite Identification

Common Name

5-Aminopentanamide

Description

5-Aminopentanamide is involved in the lysine degradation IV pathway. It can be generated from the enzymatic reduction of 5-aminopentanoate or enzymatic oxidation of L-lysine. Pseudomonas putida can catabolize L-lysine via the δ-aminovalerate (AMV) (5-aminopentanoate) pathway to glutarate. In this pathway, L-lysine is transported into the cell by basic amino acid transport systems. It is oxidatively decarboxylated to 5-aminopentanamide, which is then hydrolyzed to 5-aminopentanoate and ammonia. The conversion of 5-aminopentanoate to glutarate involves gene products of the davDT operon. Activation of glutarate to glutaryl-CoA by an as yet uncharacterized reaction(s) and further metabolism of glutaryl-CoA to carbon dioxide and acetyl-CoA have been demonstrated in Pseudomonas fluorescens.

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
5-Aminovaleramide	ChEBI
5-Aminovaleric acid amide	ChEBI
5-Aminovalerate amide	Generator

Chemical Formula

C₅H₁₂N₂O

Average Molecular Weight

116.1616

Monoisotopic Molecular Weight

116.094963016

IUPAC Name

5-aminopentanamide

Traditional Name

aminopentamide

CAS Registry Number

13023-70-6

SMILES

NCCCCC(N)=O

InChI Identifier

InChI=1S/C5H12N2O/c6-4-2-1-3-5(7)8/h1-4,6H2,(H2,7,8)

InChI Key

OTIAVLWNTIXJDO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as delta amino acids and derivatives. Delta amino acids and derivatives are compounds containing a carboxylic acid group and an amino group at the C5 carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Delta amino acids and derivatives

Alternative Parents

Substituents

Delta amino acid or derivatives
Fatty amide
Fatty acyl
Carboxamide group
Primary carboxylic acid amide
Amine
Hydrocarbon derivative
Organic oxide
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

fatty amide (CHEBI:18120 )

Ontology

Not Available

Endogenous (HMDB: HMDB0012176)

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	139 g/L	ALOGPS
logP	-2	ALOGPS
logP	-0.98	ChemAxon
logS	0.08	ALOGPS
pKa (Strongest Acidic)	16.94	ChemAxon
pKa (Strongest Basic)	9.91	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	69.11 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	31.88 m³·mol⁻¹	ChemAxon
Polarizability	13.03 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]+	125.144	31661259
DarkChem	[M-H]-	120.416	31661259
DeepCCS	[M+H]+	134.784	30932474
DeepCCS	[M-H]-	132.91	30932474
DeepCCS	[M-2H]-	168.332	30932474
DeepCCS	[M+Na]+	142.58	30932474
AllCCS	[M+H]+	127.1	32859911
AllCCS	[M+H-H2O]+	123.0	32859911
AllCCS	[M+NH4]+	131.0	32859911
AllCCS	[M+Na]+	132.2	32859911
AllCCS	[M-H]-	126.0	32859911
AllCCS	[M+Na-2H]-	129.2	32859911
AllCCS	[M+HCOO]-	132.7	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	1.29 minutes	32390414
Predicted by Siyang on May 30, 2022	8.1879 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.28 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	341.9 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	445.4 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	277.9 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	65.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	174.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	64.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	259.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	233.3 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	841.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	561.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	35.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	570.6 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	174.0 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	205.9 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	878.5 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	613.8 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	290.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-Aminopentanamide	NCCCCC(N)=O	2047.0	Standard polar	33892256
5-Aminopentanamide	NCCCCC(N)=O	1201.0	Standard non polar	33892256
5-Aminopentanamide	NCCCCC(N)=O	1188.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-Aminopentanamide,1TMS,isomer #1	C[Si](C)(C)NCCCCC(N)=O	1433.5	Semi standard non polar	33892256
5-Aminopentanamide,1TMS,isomer #1	C[Si](C)(C)NCCCCC(N)=O	1410.1	Standard non polar	33892256
5-Aminopentanamide,1TMS,isomer #1	C[Si](C)(C)NCCCCC(N)=O	2294.1	Standard polar	33892256
5-Aminopentanamide,1TMS,isomer #2	C[Si](C)(C)NC(=O)CCCCN	1383.1	Semi standard non polar	33892256
5-Aminopentanamide,1TMS,isomer #2	C[Si](C)(C)NC(=O)CCCCN	1415.0	Standard non polar	33892256
5-Aminopentanamide,1TMS,isomer #2	C[Si](C)(C)NC(=O)CCCCN	2228.5	Standard polar	33892256
5-Aminopentanamide,2TMS,isomer #1	C[Si](C)(C)NCCCCC(=O)N[Si](C)(C)C	1542.7	Semi standard non polar	33892256
5-Aminopentanamide,2TMS,isomer #1	C[Si](C)(C)NCCCCC(=O)N[Si](C)(C)C	1629.4	Standard non polar	33892256
5-Aminopentanamide,2TMS,isomer #1	C[Si](C)(C)NCCCCC(=O)N[Si](C)(C)C	1803.6	Standard polar	33892256
5-Aminopentanamide,2TMS,isomer #2	C[Si](C)(C)N(CCCCC(N)=O)[Si](C)(C)C	1672.3	Semi standard non polar	33892256
5-Aminopentanamide,2TMS,isomer #2	C[Si](C)(C)N(CCCCC(N)=O)[Si](C)(C)C	1607.0	Standard non polar	33892256
5-Aminopentanamide,2TMS,isomer #2	C[Si](C)(C)N(CCCCC(N)=O)[Si](C)(C)C	2265.2	Standard polar	33892256
5-Aminopentanamide,2TMS,isomer #3	C[Si](C)(C)N(C(=O)CCCCN)[Si](C)(C)C	1506.6	Semi standard non polar	33892256
5-Aminopentanamide,2TMS,isomer #3	C[Si](C)(C)N(C(=O)CCCCN)[Si](C)(C)C	1573.2	Standard non polar	33892256
5-Aminopentanamide,2TMS,isomer #3	C[Si](C)(C)N(C(=O)CCCCN)[Si](C)(C)C	2115.4	Standard polar	33892256
5-Aminopentanamide,3TMS,isomer #1	C[Si](C)(C)NC(=O)CCCCN([Si](C)(C)C)[Si](C)(C)C	1780.3	Semi standard non polar	33892256
5-Aminopentanamide,3TMS,isomer #1	C[Si](C)(C)NC(=O)CCCCN([Si](C)(C)C)[Si](C)(C)C	1737.5	Standard non polar	33892256
5-Aminopentanamide,3TMS,isomer #1	C[Si](C)(C)NC(=O)CCCCN([Si](C)(C)C)[Si](C)(C)C	1764.3	Standard polar	33892256
5-Aminopentanamide,3TMS,isomer #2	C[Si](C)(C)NCCCCC(=O)N([Si](C)(C)C)[Si](C)(C)C	1633.2	Semi standard non polar	33892256
5-Aminopentanamide,3TMS,isomer #2	C[Si](C)(C)NCCCCC(=O)N([Si](C)(C)C)[Si](C)(C)C	1742.5	Standard non polar	33892256
5-Aminopentanamide,3TMS,isomer #2	C[Si](C)(C)NCCCCC(=O)N([Si](C)(C)C)[Si](C)(C)C	1685.6	Standard polar	33892256
5-Aminopentanamide,4TMS,isomer #1	C[Si](C)(C)N(CCCCC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1886.7	Semi standard non polar	33892256
5-Aminopentanamide,4TMS,isomer #1	C[Si](C)(C)N(CCCCC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1843.1	Standard non polar	33892256
5-Aminopentanamide,4TMS,isomer #1	C[Si](C)(C)N(CCCCC(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1674.5	Standard polar	33892256
5-Aminopentanamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCCC(N)=O	1671.4	Semi standard non polar	33892256
5-Aminopentanamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCCC(N)=O	1612.2	Standard non polar	33892256
5-Aminopentanamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCCC(N)=O	2383.2	Standard polar	33892256
5-Aminopentanamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)CCCCN	1589.4	Semi standard non polar	33892256
5-Aminopentanamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)CCCCN	1613.8	Standard non polar	33892256
5-Aminopentanamide,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC(=O)CCCCN	2268.4	Standard polar	33892256
5-Aminopentanamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCCC(=O)N[Si](C)(C)C(C)(C)C	2013.9	Semi standard non polar	33892256
5-Aminopentanamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCCC(=O)N[Si](C)(C)C(C)(C)C	1975.1	Standard non polar	33892256
5-Aminopentanamide,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NCCCCC(=O)N[Si](C)(C)C(C)(C)C	1951.6	Standard polar	33892256
5-Aminopentanamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCCCC(N)=O)[Si](C)(C)C(C)(C)C	2078.7	Semi standard non polar	33892256
5-Aminopentanamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCCCC(N)=O)[Si](C)(C)C(C)(C)C	2026.2	Standard non polar	33892256
5-Aminopentanamide,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(CCCCC(N)=O)[Si](C)(C)C(C)(C)C	2261.9	Standard polar	33892256
5-Aminopentanamide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)CCCCN)[Si](C)(C)C(C)(C)C	1932.5	Semi standard non polar	33892256
5-Aminopentanamide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)CCCCN)[Si](C)(C)C(C)(C)C	1972.3	Standard non polar	33892256
5-Aminopentanamide,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C(=O)CCCCN)[Si](C)(C)C(C)(C)C	2097.2	Standard polar	33892256
5-Aminopentanamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2396.9	Semi standard non polar	33892256
5-Aminopentanamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2286.1	Standard non polar	33892256
5-Aminopentanamide,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=O)CCCCN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2063.9	Standard polar	33892256
5-Aminopentanamide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2325.2	Semi standard non polar	33892256
5-Aminopentanamide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2286.0	Standard non polar	33892256
5-Aminopentanamide,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NCCCCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2017.3	Standard polar	33892256
5-Aminopentanamide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCCCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2682.1	Semi standard non polar	33892256
5-Aminopentanamide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCCCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2576.1	Standard non polar	33892256
5-Aminopentanamide,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(CCCCC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2108.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Aminopentanamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-001l-9000000000-82b0feb55cd593082481	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-Aminopentanamide 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 - 5-Aminopentanamide 10V, Positive-QTOF	splash10-0udi-2900000000-f7c3971ccf24f73dd321	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Aminopentanamide 20V, Positive-QTOF	splash10-0f89-9600000000-081bfaa00c7e87b676f6	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Aminopentanamide 40V, Positive-QTOF	splash10-0a4i-9000000000-3384222bf1154291c2ea	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Aminopentanamide 10V, Negative-QTOF	splash10-014i-2900000000-cef544af0da76e3f0352	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Aminopentanamide 20V, Negative-QTOF	splash10-014i-9500000000-e784abf64500c02aa0b3	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Aminopentanamide 40V, Negative-QTOF	splash10-0006-9000000000-d1213d353e3ce8eb8094	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Aminopentanamide 10V, Negative-QTOF	splash10-0002-9200000000-c23b83291ef5baa5584a	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Aminopentanamide 20V, Negative-QTOF	splash10-014m-9500000000-67cb33b8931396ea00d9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Aminopentanamide 40V, Negative-QTOF	splash10-0006-9000000000-90726b17dc36e29c5299	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Aminopentanamide 10V, Positive-QTOF	splash10-0udi-5900000000-2d71ad2bf7f12df01b59	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Aminopentanamide 20V, Positive-QTOF	splash10-0a59-9000000000-0daa982e4efb720a0e71	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 5-Aminopentanamide 40V, Positive-QTOF	splash10-0a4i-9000000000-802d9db80bcb4bc293c0	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)	2021-09-25	Wishart Lab	View Spectrum
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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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, 900 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

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

FDB028830

KNApSAcK ID

Not Available

Chemspider ID

388481

KEGG Compound ID

C00990

BioCyc ID

5-AMINOPENTANAMIDE

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

439358

PDB ID

Not Available

ChEBI ID

18120

Food Biomarker Ontology

Not Available

VMH ID

5APENTAM

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 5-Aminopentanamide (HMDB0012176)

MOL for HMDB0012176 (5-Aminopentanamide)

3D MOL for HMDB0012176 (5-Aminopentanamide)

3D SDF for HMDB0012176 (5-Aminopentanamide)

3D-SDF for HMDB0012176 (5-Aminopentanamide)

PDB for HMDB0012176 (5-Aminopentanamide)

3D PDB for HMDB0012176 (5-Aminopentanamide)

SMILES for HMDB0012176 (5-Aminopentanamide)

INCHI for HMDB0012176 (5-Aminopentanamide)

Structure for HMDB0012176 (5-Aminopentanamide)

3D Structure for HMDB0012176 (5-Aminopentanamide)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra