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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 12:31:17 UTC

Update Date

2022-11-23 22:13:43 UTC

HMDB ID

HMDB0253706

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Isovalerylurea

Description

Isovalerylurea, also known as 3-m-bu, belongs to the class of organic compounds known as n-acyl ureas. N-acyl ureas are compounds containing an urea bearing a N-acyl group. Based on a literature review a small amount of articles have been published on Isovalerylurea. This compound has been identified in human blood as reported by (PMID: 31557052 ). Isovalerylurea is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Isovalerylurea is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

View in JSmol View Stereo Labels

Synonyms

Value	Source
3-m-BU	HMDB
(3-Methylbutyryl)urea	HMDB

Chemical Formula

C₆H₁₂N₂O₂

Average Molecular Weight

144.174

Monoisotopic Molecular Weight

144.089877634

IUPAC Name

(3-methylbutanoyl)urea

Traditional Name

3-methylbutanoylurea

CAS Registry Number

Not Available

SMILES

CC(C)CC(=O)NC(N)=O

InChI Identifier

InChI=1S/C6H12N2O2/c1-4(2)3-5(9)8-6(7)10/h4H,3H2,1-2H3,(H3,7,8,9,10)

InChI Key

KBJPBSNKRUDROY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl ureas. N-acyl ureas are compounds containing an urea bearing a N-acyl group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic carbonic acids and derivatives

Sub Class

Ureas

Direct Parent

N-acyl ureas

Alternative Parents

Substituents

N-acyl urea
N-acyl-amine
Dicarboximide
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

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
logP	0.31	ALOGPS
logP	0.057	ChemAxon
logS	-0.96	ALOGPS
pKa (Strongest Acidic)	11.79	ChemAxon
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	72.19 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	36.48 m³·mol⁻¹	ChemAxon
Polarizability	14.9 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
DeepCCS	[M+H]+	140.468	30932474
DeepCCS	[M-H]-	138.466	30932474
DeepCCS	[M-2H]-	174.24	30932474
DeepCCS	[M+Na]+	148.946	30932474
AllCCS	[M+H]+	133.4	32859911
AllCCS	[M+H-H2O]+	129.4	32859911
AllCCS	[M+NH4]+	137.1	32859911
AllCCS	[M+Na]+	138.2	32859911
AllCCS	[M-H]-	131.6	32859911
AllCCS	[M+Na-2H]-	134.0	32859911
AllCCS	[M+HCOO]-	136.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
ISOVALERYLUREA	CC(C)CC(=O)NC(N)=O	2128.0	Standard polar	33892256
ISOVALERYLUREA	CC(C)CC(=O)NC(N)=O	1200.7	Standard non polar	33892256
ISOVALERYLUREA	CC(C)CC(=O)NC(N)=O	1309.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
ISOVALERYLUREA,1TMS,isomer #1	CC(C)CC(=O)NC(=O)N[Si](C)(C)C	1502.7	Semi standard non polar	33892256
ISOVALERYLUREA,1TMS,isomer #1	CC(C)CC(=O)NC(=O)N[Si](C)(C)C	1453.8	Standard non polar	33892256
ISOVALERYLUREA,1TMS,isomer #1	CC(C)CC(=O)NC(=O)N[Si](C)(C)C	2191.9	Standard polar	33892256
ISOVALERYLUREA,1TMS,isomer #2	CC(C)CC(=O)N(C(N)=O)[Si](C)(C)C	1389.7	Semi standard non polar	33892256
ISOVALERYLUREA,1TMS,isomer #2	CC(C)CC(=O)N(C(N)=O)[Si](C)(C)C	1363.8	Standard non polar	33892256
ISOVALERYLUREA,1TMS,isomer #2	CC(C)CC(=O)N(C(N)=O)[Si](C)(C)C	2063.9	Standard polar	33892256
ISOVALERYLUREA,2TMS,isomer #1	CC(C)CC(=O)N(C(=O)N[Si](C)(C)C)[Si](C)(C)C	1462.9	Semi standard non polar	33892256
ISOVALERYLUREA,2TMS,isomer #1	CC(C)CC(=O)N(C(=O)N[Si](C)(C)C)[Si](C)(C)C	1494.4	Standard non polar	33892256
ISOVALERYLUREA,2TMS,isomer #1	CC(C)CC(=O)N(C(=O)N[Si](C)(C)C)[Si](C)(C)C	1739.9	Standard polar	33892256
ISOVALERYLUREA,2TMS,isomer #2	CC(C)CC(=O)NC(=O)N([Si](C)(C)C)[Si](C)(C)C	1550.8	Semi standard non polar	33892256
ISOVALERYLUREA,2TMS,isomer #2	CC(C)CC(=O)NC(=O)N([Si](C)(C)C)[Si](C)(C)C	1530.1	Standard non polar	33892256
ISOVALERYLUREA,2TMS,isomer #2	CC(C)CC(=O)NC(=O)N([Si](C)(C)C)[Si](C)(C)C	1951.9	Standard polar	33892256
ISOVALERYLUREA,3TMS,isomer #1	CC(C)CC(=O)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1534.3	Semi standard non polar	33892256
ISOVALERYLUREA,3TMS,isomer #1	CC(C)CC(=O)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1583.7	Standard non polar	33892256
ISOVALERYLUREA,3TMS,isomer #1	CC(C)CC(=O)N(C(=O)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1603.3	Standard polar	33892256
ISOVALERYLUREA,1TBDMS,isomer #1	CC(C)CC(=O)NC(=O)N[Si](C)(C)C(C)(C)C	1746.6	Semi standard non polar	33892256
ISOVALERYLUREA,1TBDMS,isomer #1	CC(C)CC(=O)NC(=O)N[Si](C)(C)C(C)(C)C	1639.7	Standard non polar	33892256
ISOVALERYLUREA,1TBDMS,isomer #1	CC(C)CC(=O)NC(=O)N[Si](C)(C)C(C)(C)C	2169.6	Standard polar	33892256
ISOVALERYLUREA,1TBDMS,isomer #2	CC(C)CC(=O)N(C(N)=O)[Si](C)(C)C(C)(C)C	1614.1	Semi standard non polar	33892256
ISOVALERYLUREA,1TBDMS,isomer #2	CC(C)CC(=O)N(C(N)=O)[Si](C)(C)C(C)(C)C	1553.2	Standard non polar	33892256
ISOVALERYLUREA,1TBDMS,isomer #2	CC(C)CC(=O)N(C(N)=O)[Si](C)(C)C(C)(C)C	2131.4	Standard polar	33892256
ISOVALERYLUREA,2TBDMS,isomer #1	CC(C)CC(=O)N(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	1894.4	Semi standard non polar	33892256
ISOVALERYLUREA,2TBDMS,isomer #1	CC(C)CC(=O)N(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	1860.0	Standard non polar	33892256
ISOVALERYLUREA,2TBDMS,isomer #1	CC(C)CC(=O)N(C(=O)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	1962.0	Standard polar	33892256
ISOVALERYLUREA,2TBDMS,isomer #2	CC(C)CC(=O)NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	1971.6	Semi standard non polar	33892256
ISOVALERYLUREA,2TBDMS,isomer #2	CC(C)CC(=O)NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	1894.4	Standard non polar	33892256
ISOVALERYLUREA,2TBDMS,isomer #2	CC(C)CC(=O)NC(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2050.7	Standard polar	33892256
ISOVALERYLUREA,3TBDMS,isomer #1	CC(C)CC(=O)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2185.0	Semi standard non polar	33892256
ISOVALERYLUREA,3TBDMS,isomer #1	CC(C)CC(=O)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2144.8	Standard non polar	33892256
ISOVALERYLUREA,3TBDMS,isomer #1	CC(C)CC(=O)N(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2003.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Isovalerylurea GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9100000000-768bb62aa5f1fc2d99d0	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Isovalerylurea 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 - Isovalerylurea 10V, Positive-QTOF	splash10-000f-9000000000-89518c5b4e112a275362	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isovalerylurea 20V, Positive-QTOF	splash10-01ox-9000000000-6aa160f195b908900038	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isovalerylurea 40V, Positive-QTOF	splash10-0006-9000000000-983c416e681e937e4509	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isovalerylurea 10V, Negative-QTOF	splash10-0006-8900000000-59fca7aad9b16fe17279	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isovalerylurea 20V, Negative-QTOF	splash10-052f-9000000000-c1fbc0b4721945f8c7ee	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Isovalerylurea 40V, Negative-QTOF	splash10-0006-9000000000-c537ee92c69953955d95	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

494099

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

568317

PDB ID

Not Available

ChEBI ID

Not Available

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Isovalerylurea (HMDB0253706)

MOL for HMDB0253706 (Isovalerylurea)

3D MOL for HMDB0253706 (Isovalerylurea)

3D SDF for HMDB0253706 (Isovalerylurea)

3D-SDF for HMDB0253706 (Isovalerylurea)

PDB for HMDB0253706 (Isovalerylurea)

3D PDB for HMDB0253706 (Isovalerylurea)

SMILES for HMDB0253706 (Isovalerylurea)

INCHI for HMDB0253706 (Isovalerylurea)

Structure for HMDB0253706 (Isovalerylurea)

3D Structure for HMDB0253706 (Isovalerylurea)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra