MiMeDB: Showing metabocard for Dihydrolipoylprotein (MMDBc0031969)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 01:56:58 UTC

Update Date

2022-08-31 18:26:56 UTC

MiMeDB ID

MMDBc0031969

Metabolite Identification

Common Name

Dihydrolipoylprotein

Description

NULL

Structure

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

Synonyms

Not Available

Chemical Formula

C₄H₆N₂O₂

Average Molecular Weight

114.1026

Monoisotopic Molecular Weight

114.042927446

IUPAC Name

1-methylimidazolidine-2,4-dione

Traditional Name

1-methylhydantoin

CAS Registry Number

Not Available

SMILES

CN1CC(=O)NC1=O

InChI Identifier

InChI=1S/C4H6N2O2/c1-6-2-3(7)5-4(6)8/h2H2,1H3,(H,5,7,8)

InChI Key

RHYBFKMFHLPQPH-UHFFFAOYSA-N

Chemical Taxonomy

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	265 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	-1.2	ChemAxon
logS	0.37	ALOGPS
pKa (Strongest Acidic)	8.94	ChemAxon
pKa (Strongest Basic)	-8.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	49.41 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	25.94 m³·mol⁻¹	ChemAxon
Polarizability	10.25 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

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
GC-MS	GC-MS Spectrum - GC-MS (1 TMS)	splash10-0fk9-4900000000-a8b3d576e459e1de466a	2014-06-16	View Spectrum
GC-MS	GC-MS Spectrum - GC-MS (2 TMS)	splash10-0zmi-3940000000-da9839cad415e267478c	2014-06-16	View Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-01ox-9200000000-4251e6986ebaeb204747	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-0fk9-4900000000-a8b3d576e459e1de466a	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-0zmi-3940000000-da9839cad415e267478c	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0uk9-0900000000-ffb0a5ce0c929cd0afa8	2017-09-12	View Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0udi-1930000000-872542cc1dbf141f07e4	2017-09-12	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-01ox-9100000000-71ac15ae9d6b7aad555b	2017-09-01	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negative	splash10-03di-0900000000-80d31223555bd671d61a	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negative	splash10-03di-2900000000-a87a626fea21c2278151	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negative	splash10-0006-9100000000-92124f86d92c2993b429	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negative	splash10-0006-9000000000-ee0c93975d2d700dd54f	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Negative	splash10-0006-9000000000-369f40286b64917044fa	2012-08-31	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-03di-0900000000-80d31223555bd671d61a	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-03di-2900000000-a87a626fea21c2278151	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-0006-9200000000-92124f86d92c2993b429	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-0006-9000000000-ee0c93975d2d700dd54f	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-0006-9000000000-369f40286b64917044fa	2017-09-14	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-000l-9200000000-22cca8ae0472eed8400e	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-4f3078a0e4e6f110e9cd	2021-09-20	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-f29dff2e9f6f4ba21e65	2021-09-20	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-2900000000-91e06dc366dc0cd2fa4e	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9200000000-f4ff3357c63ff0cb2478	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-7714b876ee3ab2dfe6e7	2015-04-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-5900000000-c501697bbbe71907f6c0	2015-04-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9000000000-32a998020f78744cc9f4	2015-04-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-5970b741d3da9c093df2	2015-04-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-4900000000-c50f45185db19ba3d65c	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9200000000-6a51fe4fcdbe612318dd	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-90726b17dc36e29c5299	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014l-9600000000-2f676dcd3a5e44c0686b	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-371cef1a80db505b2f7e	2021-09-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9000000000-bbfd96d1f37218a2b1cf	2021-09-25	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, experimental)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		Spectrum
2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)		Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Feces
Urine

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Proteins

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Related Health Condition	Evidence Type	Measured in Matrix	Data Source	Reference
Eosinophilic esophagitis	Slight Increase	This associated disease is originally imported from HMDB metabolite HMDB0003646 concentration id 98371	Association	Human Urine		Slae, M., Huynh, H., Wishart, D.S. (2014). Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work)	details

Microbial Sources

Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
	Proteobacteria	1	Human	Unknown

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference	Details

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Age	Sex	Health Condition	Data Source	Reference
Human	Detected and Quantified	4.9		1.0	11.0	Adult (>18 years old)	Both	Normal	HMDB	24023812	details
Human	Detected and Quantified	10.022	8.701			Children (1 - 13 years old)	Not Specified	Eosinophilic esophagitis	HMDB	Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work)	details
Human	Detected and Quantified	8.947	7.774			Children (1 - 13 years old)	Not Specified	Normal	HMDB	Analysis of 30 normal pediatric urine samples via NMR spectroscopy (unpublished work)	details
Human Feces	Detected but not Quantified					Adult (>18 years old)	Both	Normal	HMDB	27543620	details
Human Feces	Detected but not Quantified					Adult (>18 years old)	Both	Normal	HMDB	25037050	details
Human Feces	Detected but not Quantified					Adult (>18 years old)	Both	Normal	HMDB	29808030	details
Human	Detected but not Quantified								HMDB		details

External Links

Not Available

References

Synthesis Reference

Not Available

General References

Ienaga K, Nakamura K, Naka F, Goto T: The metabolism of 1-methylhydantoin via 5-hydroxy-1-methylhydantoin in mammals. Biochim Biophys Acta. 1988 Dec 15;967(3):441-3. doi: 10.1016/0304-4165(88)90108-0. [PubMed:3196760 ]
Dell HD, Jacobi H, Kamp R, Kurz J, Wunsche C: [1-Methylhydantoin, an unexpected metabolite of the intelligence-affecting substance dupracetam (author's transl)]. Arch Pharm (Weinheim). 1981 Aug;314(8):697-702. doi: 10.1002/ardp.19813140808. [PubMed:7294979 ]
Fossati P, Ponti M, Passoni G, Tarenghi G, Melzi d'Eril GV, Prencipe L: A step forward in enzymatic measurement of creatinine. Clin Chem. 1994 Jan;40(1):130-7. [PubMed:8287520 ]
Hollosi L, Kettrup A, Schramm KW: MMSPE-RP-HPLC method for the simultaneous determination of methimazole and selected metabolites in fish homogenates. J Pharm Biomed Anal. 2004 Nov 19;36(4):921-4. doi: 10.1016/j.jpba.2004.08.028. [PubMed:15533691 ]

Showing metabocard for Dihydrolipoylprotein (MMDBc0031969)

MOL for #<Metabolite:0x000055b76e0dc368>

3D MOL for #<Metabolite:0x000055b76e0dc368>

3D SDF for #<Metabolite:0x000055b76e0dc368>

3D-SDF for #<Metabolite:0x000055b76e0dc368>

PDB for #<Metabolite:0x000055b76e0dc368>

3D PDB for #<Metabolite:0x000055b76e0dc368>

SMILES for #<Metabolite:0x000055b76e0dc368>

INCHI for #<Metabolite:0x000055b76e0dc368>

Structure for #<Metabolite:0x000055b76e0dc368>

3D Structure for #<Metabolite:0x000055b76e0dc368>