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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2005-11-16 15:48:42 UTC

Update Date

2023-02-21 17:15:31 UTC

HMDB ID

HMDB0001212

Secondary Accession Numbers

HMDB01212

Metabolite Identification

Common Name

Hydantoin-5-propionic acid

Description

Hydantoin-5-propionic acid, also known as hydantoin-propionate, belongs to the class of organic compounds known as hydantoins. These are heterocyclic compounds containing an imidazolidine substituted by ketone group at positions 2 and 4. Hydantoin-5-propionic acid exists in all living organisms, ranging from bacteria to humans. Hydantoin-5-propionic acid has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make hydantoin-5-propionic acid a potential biomarker for the consumption of these foods. Hydantoin-5-propionic acid is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Hydantoin-5-propionic acid.

Structure

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

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  C   UNK     0      16.816 -31.516   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      16.816 -33.056   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      18.280 -33.532   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      19.185 -32.286   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      18.280 -31.040   0.000  0.00  0.00           N+0
HETATM    6  O   UNK     0      15.570 -30.611   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      18.756 -34.996   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      20.725 -32.286   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      21.495 -33.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      23.035 -33.620   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      23.805 -34.953   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      23.805 -32.286   0.000  0.00  0.00           O+0
CONECT    1    2    5    6                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5    8                                                  
CONECT    5    4    1                                                       
CONECT    6    1                                                            
CONECT    7    3                                                            
CONECT    8    4    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Hydantoin-propionate	Kegg
Hydantoin-propionic acid	Generator
Hydantoin-5-propionate	Generator
1-(2,4-(3H,5H)Imidazoledione)propionic acid	MeSH
Hydantoin-5-propionic acid	Generator

Chemical Formula

C₆H₈N₂O₄

Average Molecular Weight

172.1387

Monoisotopic Molecular Weight

172.048406754

IUPAC Name

3-(2,5-dioxoimidazolidin-4-yl)propanoic acid

Traditional Name

hydantoin-5-propionic acid

CAS Registry Number

5624-26-0

SMILES

OC(=O)CCC1NC(=O)NC1=O

InChI Identifier

InChI=1S/C6H8N2O4/c9-4(10)2-1-3-5(11)8-6(12)7-3/h3H,1-2H2,(H,9,10)(H2,7,8,11,12)

InChI Key

VWFWNXQAMGDPGG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydantoins. These are heterocyclic compounds containing an imidazolidine substituted by ketone group at positions 2 and 4.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azolidines

Sub Class

Imidazolidines

Direct Parent

Hydantoins

Alternative Parents

Substituents

Hydantoin
Alpha-amino acid or derivatives
5-monosubstituted hydantoin
N-acyl urea
Ureide
Dicarboximide
Carbonic acid derivative
Urea
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Azacycle
Organic oxide
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

monocarboxylic acid (CHEBI:28297 )
imidazolidine-2,4-dione (CHEBI:28297 )

Ontology

Not Available

Feces (PMID: 29808030)

Cellular substructure

Cytoplasm (HMDB: HMDB0001212)

Source

Endogenous

Endogenous (HMDB: HMDB0001212)

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	7.45 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-1.2	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	3.92	ChemAxon
pKa (Strongest Basic)	-8.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	95.5 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	36.33 m³·mol⁻¹	ChemAxon
Polarizability	15.11 Å³	ChemAxon
Number of Rings	1	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]+	139.427	31661259
DarkChem	[M-H]-	131.201	31661259
AllCCS	[M+H]+	136.888	32859911
AllCCS	[M-H]-	132.59	32859911
DeepCCS	[M+H]+	127.092	30932474
DeepCCS	[M-H]-	123.257	30932474
DeepCCS	[M-2H]-	160.084	30932474
DeepCCS	[M+Na]+	135.666	30932474
AllCCS	[M+H]+	136.9	32859911
AllCCS	[M+H-H2O]+	132.7	32859911
AllCCS	[M+NH4]+	140.8	32859911
AllCCS	[M+Na]+	141.9	32859911
AllCCS	[M-H]-	132.6	32859911
AllCCS	[M+Na-2H]-	133.6	32859911
AllCCS	[M+HCOO]-	134.8	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.	2.03 minutes	32390414
Predicted by Siyang on May 30, 2022	9.6087 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.02 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	146.1 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1051.6 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	303.1 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	73.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	177.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	58.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	244.7 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	297.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	395.6 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	623.6 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	152.5 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	933.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	199.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	180.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	672.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	249.0 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	320.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Hydantoin-5-propionic acid	OC(=O)CCC1NC(=O)NC1=O	3027.3	Standard polar	33892256
Hydantoin-5-propionic acid	OC(=O)CCC1NC(=O)NC1=O	1763.7	Standard non polar	33892256
Hydantoin-5-propionic acid	OC(=O)CCC1NC(=O)NC1=O	1996.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Hydantoin-5-propionic acid,1TMS,isomer #1	C[Si](C)(C)OC(=O)CCC1NC(=O)NC1=O	1915.8	Semi standard non polar	33892256
Hydantoin-5-propionic acid,1TMS,isomer #2	C[Si](C)(C)N1C(=O)NC(=O)C1CCC(=O)O	1912.7	Semi standard non polar	33892256
Hydantoin-5-propionic acid,1TMS,isomer #3	C[Si](C)(C)N1C(=O)NC(CCC(=O)O)C1=O	1907.1	Semi standard non polar	33892256
Hydantoin-5-propionic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)CCC1C(=O)NC(=O)N1[Si](C)(C)C	1980.7	Semi standard non polar	33892256
Hydantoin-5-propionic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)CCC1C(=O)NC(=O)N1[Si](C)(C)C	1948.4	Standard non polar	33892256
Hydantoin-5-propionic acid,2TMS,isomer #1	C[Si](C)(C)OC(=O)CCC1C(=O)NC(=O)N1[Si](C)(C)C	3405.5	Standard polar	33892256
Hydantoin-5-propionic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)CCC1NC(=O)N([Si](C)(C)C)C1=O	1988.8	Semi standard non polar	33892256
Hydantoin-5-propionic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)CCC1NC(=O)N([Si](C)(C)C)C1=O	1930.9	Standard non polar	33892256
Hydantoin-5-propionic acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)CCC1NC(=O)N([Si](C)(C)C)C1=O	3347.6	Standard polar	33892256
Hydantoin-5-propionic acid,2TMS,isomer #3	C[Si](C)(C)N1C(=O)C(CCC(=O)O)N([Si](C)(C)C)C1=O	1859.2	Semi standard non polar	33892256
Hydantoin-5-propionic acid,2TMS,isomer #3	C[Si](C)(C)N1C(=O)C(CCC(=O)O)N([Si](C)(C)C)C1=O	1842.1	Standard non polar	33892256
Hydantoin-5-propionic acid,2TMS,isomer #3	C[Si](C)(C)N1C(=O)C(CCC(=O)O)N([Si](C)(C)C)C1=O	2593.4	Standard polar	33892256
Hydantoin-5-propionic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCC1C(=O)N([Si](C)(C)C)C(=O)N1[Si](C)(C)C	1862.5	Semi standard non polar	33892256
Hydantoin-5-propionic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCC1C(=O)N([Si](C)(C)C)C(=O)N1[Si](C)(C)C	1923.0	Standard non polar	33892256
Hydantoin-5-propionic acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCC1C(=O)N([Si](C)(C)C)C(=O)N1[Si](C)(C)C	2342.7	Standard polar	33892256
Hydantoin-5-propionic acid,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC1NC(=O)NC1=O	2161.3	Semi standard non polar	33892256
Hydantoin-5-propionic acid,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C(=O)NC(=O)C1CCC(=O)O	2176.1	Semi standard non polar	33892256
Hydantoin-5-propionic acid,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(=O)NC(CCC(=O)O)C1=O	2154.9	Semi standard non polar	33892256
Hydantoin-5-propionic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC1C(=O)NC(=O)N1[Si](C)(C)C(C)(C)C	2477.0	Semi standard non polar	33892256
Hydantoin-5-propionic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC1C(=O)NC(=O)N1[Si](C)(C)C(C)(C)C	2392.2	Standard non polar	33892256
Hydantoin-5-propionic acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC1C(=O)NC(=O)N1[Si](C)(C)C(C)(C)C	3337.9	Standard polar	33892256
Hydantoin-5-propionic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC1NC(=O)N([Si](C)(C)C(C)(C)C)C1=O	2451.1	Semi standard non polar	33892256
Hydantoin-5-propionic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC1NC(=O)N([Si](C)(C)C(C)(C)C)C1=O	2374.2	Standard non polar	33892256
Hydantoin-5-propionic acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCC1NC(=O)N([Si](C)(C)C(C)(C)C)C1=O	3214.3	Standard polar	33892256
Hydantoin-5-propionic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(=O)C(CCC(=O)O)N([Si](C)(C)C(C)(C)C)C1=O	2321.2	Semi standard non polar	33892256
Hydantoin-5-propionic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(=O)C(CCC(=O)O)N([Si](C)(C)C(C)(C)C)C1=O	2282.9	Standard non polar	33892256
Hydantoin-5-propionic acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1C(=O)C(CCC(=O)O)N([Si](C)(C)C(C)(C)C)C1=O	2616.8	Standard polar	33892256
Hydantoin-5-propionic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC1C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	2545.1	Semi standard non polar	33892256
Hydantoin-5-propionic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC1C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	2569.4	Standard non polar	33892256
Hydantoin-5-propionic acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCC1C(=O)N([Si](C)(C)C(C)(C)C)C(=O)N1[Si](C)(C)C(C)(C)C	2573.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Hydantoin-5-propionic acid GC-MS (3 TMS)	splash10-0a4i-3961000000-07de24d94e2304e2b597	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Hydantoin-5-propionic acid GC-MS (4 TMS)	splash10-0059-3519000000-2edee3d23ebfb1aed306	2014-06-16	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Hydantoin-5-propionic acid GC-MS (Non-derivatized)	splash10-0a4i-3961000000-07de24d94e2304e2b597	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Hydantoin-5-propionic acid GC-MS (Non-derivatized)	splash10-0059-3519000000-2edee3d23ebfb1aed306	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydantoin-5-propionic acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f6t-9600000000-72cc8eb79a0737df29a0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydantoin-5-propionic acid GC-MS (1 TMS) - 70eV, Positive	splash10-00ba-9720000000-c1c0fbcd1ed84d9507ac	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Hydantoin-5-propionic acid 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 - Hydantoin-5-propionic acid 10V, Positive-QTOF	splash10-0a4i-0900000000-19934f3de22343e3db0e	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydantoin-5-propionic acid 20V, Positive-QTOF	splash10-0pc0-5900000000-c3114ac773b2d9b75270	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydantoin-5-propionic acid 40V, Positive-QTOF	splash10-0a4l-9000000000-46959f6a9b4087621187	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydantoin-5-propionic acid 10V, Negative-QTOF	splash10-00di-0900000000-4fb2343d2f66db0c6890	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydantoin-5-propionic acid 20V, Negative-QTOF	splash10-0ffx-4900000000-6c01203d4c8c99cf8f6c	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydantoin-5-propionic acid 40V, Negative-QTOF	splash10-0006-9000000000-d153c6a3d156a466ad59	2017-09-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydantoin-5-propionic acid 10V, Negative-QTOF	splash10-00di-0900000000-5ee56d718be837eede1e	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydantoin-5-propionic acid 20V, Negative-QTOF	splash10-0006-9300000000-4798e4cff31bc0a178e6	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydantoin-5-propionic acid 40V, Negative-QTOF	splash10-0006-9000000000-f929846fd3d130f328a3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydantoin-5-propionic acid 10V, Positive-QTOF	splash10-00di-0900000000-4e0de47e878bed79a35b	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydantoin-5-propionic acid 20V, Positive-QTOF	splash10-004i-2900000000-4150d50600586f3cb148	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Hydantoin-5-propionic acid 40V, Positive-QTOF	splash10-00kf-9000000000-18812b534520e1661316	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

Cytoplasm

Biospecimen Locations

Blood
Feces
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	29808030	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details
Urine	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Cancer patients undergoing total body irradiation	31424920	details

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

FDB022493

KNApSAcK ID

Not Available

Chemspider ID

761

KEGG Compound ID

C05565

BioCyc ID

HYDANTOIN-5-PROPIONATE

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

6084

PubChem Compound

782

PDB ID

Not Available

ChEBI ID

28297

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Hassall, H.; Greenberg, D. M. Preparation of carbamylglutamic acid and hydantoin-5-propionic acid. Methods Enzymol. (1971), 17(Pt. B), 95-6.

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Duran M, Bruinvis L, Wadman SK: Quantitative gas chromatographic determination of urinary hydantoin-5-propionic acid in patients with disorders of folate/vitamin B12 metabolism. J Chromatogr. 1986 Sep 5;381(2):401-5. [PubMed:3760095 ]
Duran M, Dorland L, Meuleman EE, Renardel de Lavalette PA, Poll-The BT, Berger R: Formiminoglutamic/hydantoinpropionic aciduria in two siblings. J Inherit Metab Dis. 1993;16(1):155-6. [PubMed:8487495 ]

Showing metabocard for Hydantoin-5-propionic acid (HMDB0001212)

MOL for HMDB0001212 (Hydantoin-5-propionic acid)

3D MOL for HMDB0001212 (Hydantoin-5-propionic acid)

3D SDF for HMDB0001212 (Hydantoin-5-propionic acid)

3D-SDF for HMDB0001212 (Hydantoin-5-propionic acid)

PDB for HMDB0001212 (Hydantoin-5-propionic acid)

3D PDB for HMDB0001212 (Hydantoin-5-propionic acid)

SMILES for HMDB0001212 (Hydantoin-5-propionic acid)

INCHI for HMDB0001212 (Hydantoin-5-propionic acid)

Structure for HMDB0001212 (Hydantoin-5-propionic acid)

3D Structure for HMDB0001212 (Hydantoin-5-propionic acid)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra