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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:08:18 UTC

Update Date

2022-09-22 17:45:20 UTC

HMDB ID

HMDB0250978

Secondary Accession Numbers

None

Metabolite Identification

Common Name

delta-Guanidinovaleric acid

Description

5-carbamimidamidopentanoic acid belongs to the class of organic compounds known as straight chain fatty acids. These are fatty acids with a straight aliphatic chain. 5-carbamimidamidopentanoic acid is a very strong basic compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Delta-guanidinovaleric acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically delta-Guanidinovaleric acid 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
5-Carbamimidamidopentanoate	Generator
5-guanidino-Pentanoic acid	ChEMBL
5-guanidino-Pentanoate	Generator
delta-Guanidinovalerate	Generator
δ-guanidinovalerate	Generator
δ-guanidinovaleric acid	Generator
DGVA	MeSH

Chemical Formula

C₆H₁₃N₃O₂

Average Molecular Weight

159.1863

Monoisotopic Molecular Weight

159.100776675

IUPAC Name

5-carbamimidamidopentanoic acid

Traditional Name

delta-guanidinovaleric acid

CAS Registry Number

Not Available

SMILES

NC(=N)NCCCCC(O)=O

InChI Identifier

InChI=1S/C6H13N3O2/c7-6(8)9-4-2-1-3-5(10)11/h1-4H2,(H,10,11)(H4,7,8,9)

InChI Key

UKUBCVAQGIZRHL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as straight chain fatty acids. These are fatty acids with a straight aliphatic chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Straight chain fatty acids

Alternative Parents

Substituents

Straight chain fatty acid
Guanidine
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Organic oxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

organonitrogen compound (CHEBI:35079 )
organooxygen compound (CHEBI:35079 )

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	-1.1	ALOGPS
logP	-2.2	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	4.35	ChemAxon
pKa (Strongest Basic)	12.44	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	99.2 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	50.77 m³·mol⁻¹	ChemAxon
Polarizability	16.73 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]+	135.558	30932474
DeepCCS	[M-H]-	132.174	30932474
DeepCCS	[M-2H]-	168.826	30932474
DeepCCS	[M+Na]+	144.28	30932474
AllCCS	[M+H]+	135.5	32859911
AllCCS	[M+H-H2O]+	131.7	32859911
AllCCS	[M+NH4]+	139.1	32859911
AllCCS	[M+Na]+	140.2	32859911
AllCCS	[M-H]-	134.5	32859911
AllCCS	[M+Na-2H]-	136.4	32859911
AllCCS	[M+HCOO]-	138.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
delta-Guanidinovaleric acid	NC(=N)NCCCCC(O)=O	2795.8	Standard polar	33892256
delta-Guanidinovaleric acid	NC(=N)NCCCCC(O)=O	1590.2	Standard non polar	33892256
delta-Guanidinovaleric acid	NC(=N)NCCCCC(O)=O	1983.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
delta-Guanidinovaleric acid,2TMS,isomer #1	C[Si](C)(C)NC(=N)NCCCCC(=O)O[Si](C)(C)C	2048.7	Semi standard non polar	33892256
delta-Guanidinovaleric acid,2TMS,isomer #1	C[Si](C)(C)NC(=N)NCCCCC(=O)O[Si](C)(C)C	1737.7	Standard non polar	33892256
delta-Guanidinovaleric acid,2TMS,isomer #1	C[Si](C)(C)NC(=N)NCCCCC(=O)O[Si](C)(C)C	3245.4	Standard polar	33892256
delta-Guanidinovaleric acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)CCCCN(C(=N)N)[Si](C)(C)C	1946.3	Semi standard non polar	33892256
delta-Guanidinovaleric acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)CCCCN(C(=N)N)[Si](C)(C)C	1753.4	Standard non polar	33892256
delta-Guanidinovaleric acid,2TMS,isomer #2	C[Si](C)(C)OC(=O)CCCCN(C(=N)N)[Si](C)(C)C	3163.4	Standard polar	33892256
delta-Guanidinovaleric acid,2TMS,isomer #3	C[Si](C)(C)N=C(N)NCCCCC(=O)O[Si](C)(C)C	1842.0	Semi standard non polar	33892256
delta-Guanidinovaleric acid,2TMS,isomer #3	C[Si](C)(C)N=C(N)NCCCCC(=O)O[Si](C)(C)C	1634.9	Standard non polar	33892256
delta-Guanidinovaleric acid,2TMS,isomer #3	C[Si](C)(C)N=C(N)NCCCCC(=O)O[Si](C)(C)C	3143.4	Standard polar	33892256
delta-Guanidinovaleric acid,2TMS,isomer #4	C[Si](C)(C)N(C(=N)NCCCCC(=O)O)[Si](C)(C)C	2080.0	Semi standard non polar	33892256
delta-Guanidinovaleric acid,2TMS,isomer #4	C[Si](C)(C)N(C(=N)NCCCCC(=O)O)[Si](C)(C)C	1816.7	Standard non polar	33892256
delta-Guanidinovaleric acid,2TMS,isomer #4	C[Si](C)(C)N(C(=N)NCCCCC(=O)O)[Si](C)(C)C	3029.9	Standard polar	33892256
delta-Guanidinovaleric acid,2TMS,isomer #5	C[Si](C)(C)N=C(NCCCCC(=O)O)N[Si](C)(C)C	1954.9	Semi standard non polar	33892256
delta-Guanidinovaleric acid,2TMS,isomer #5	C[Si](C)(C)N=C(NCCCCC(=O)O)N[Si](C)(C)C	1686.4	Standard non polar	33892256
delta-Guanidinovaleric acid,2TMS,isomer #5	C[Si](C)(C)N=C(NCCCCC(=O)O)N[Si](C)(C)C	3119.1	Standard polar	33892256
delta-Guanidinovaleric acid,2TMS,isomer #6	C[Si](C)(C)NC(=N)N(CCCCC(=O)O)[Si](C)(C)C	2044.0	Semi standard non polar	33892256
delta-Guanidinovaleric acid,2TMS,isomer #6	C[Si](C)(C)NC(=N)N(CCCCC(=O)O)[Si](C)(C)C	1812.0	Standard non polar	33892256
delta-Guanidinovaleric acid,2TMS,isomer #6	C[Si](C)(C)NC(=N)N(CCCCC(=O)O)[Si](C)(C)C	3071.2	Standard polar	33892256
delta-Guanidinovaleric acid,2TMS,isomer #7	C[Si](C)(C)N=C(N)N(CCCCC(=O)O)[Si](C)(C)C	1938.7	Semi standard non polar	33892256
delta-Guanidinovaleric acid,2TMS,isomer #7	C[Si](C)(C)N=C(N)N(CCCCC(=O)O)[Si](C)(C)C	1739.2	Standard non polar	33892256
delta-Guanidinovaleric acid,2TMS,isomer #7	C[Si](C)(C)N=C(N)N(CCCCC(=O)O)[Si](C)(C)C	3088.3	Standard polar	33892256
delta-Guanidinovaleric acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C	2093.6	Semi standard non polar	33892256
delta-Guanidinovaleric acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C	1886.5	Standard non polar	33892256
delta-Guanidinovaleric acid,3TMS,isomer #1	C[Si](C)(C)OC(=O)CCCCNC(=N)N([Si](C)(C)C)[Si](C)(C)C	2711.5	Standard polar	33892256
delta-Guanidinovaleric acid,3TMS,isomer #2	C[Si](C)(C)N=C(NCCCCC(=O)O[Si](C)(C)C)N[Si](C)(C)C	1991.0	Semi standard non polar	33892256
delta-Guanidinovaleric acid,3TMS,isomer #2	C[Si](C)(C)N=C(NCCCCC(=O)O[Si](C)(C)C)N[Si](C)(C)C	1634.9	Standard non polar	33892256
delta-Guanidinovaleric acid,3TMS,isomer #2	C[Si](C)(C)N=C(NCCCCC(=O)O[Si](C)(C)C)N[Si](C)(C)C	2866.6	Standard polar	33892256
delta-Guanidinovaleric acid,3TMS,isomer #3	C[Si](C)(C)NC(=N)N(CCCCC(=O)O[Si](C)(C)C)[Si](C)(C)C	2042.8	Semi standard non polar	33892256
delta-Guanidinovaleric acid,3TMS,isomer #3	C[Si](C)(C)NC(=N)N(CCCCC(=O)O[Si](C)(C)C)[Si](C)(C)C	1866.2	Standard non polar	33892256
delta-Guanidinovaleric acid,3TMS,isomer #3	C[Si](C)(C)NC(=N)N(CCCCC(=O)O[Si](C)(C)C)[Si](C)(C)C	2760.9	Standard polar	33892256
delta-Guanidinovaleric acid,3TMS,isomer #4	C[Si](C)(C)N=C(N)N(CCCCC(=O)O[Si](C)(C)C)[Si](C)(C)C	1933.9	Semi standard non polar	33892256
delta-Guanidinovaleric acid,3TMS,isomer #4	C[Si](C)(C)N=C(N)N(CCCCC(=O)O[Si](C)(C)C)[Si](C)(C)C	1709.4	Standard non polar	33892256
delta-Guanidinovaleric acid,3TMS,isomer #4	C[Si](C)(C)N=C(N)N(CCCCC(=O)O[Si](C)(C)C)[Si](C)(C)C	2981.6	Standard polar	33892256
delta-Guanidinovaleric acid,3TMS,isomer #5	C[Si](C)(C)N=C(NCCCCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2031.3	Semi standard non polar	33892256
delta-Guanidinovaleric acid,3TMS,isomer #5	C[Si](C)(C)N=C(NCCCCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	1836.2	Standard non polar	33892256
delta-Guanidinovaleric acid,3TMS,isomer #5	C[Si](C)(C)N=C(NCCCCC(=O)O)N([Si](C)(C)C)[Si](C)(C)C	2718.1	Standard polar	33892256
delta-Guanidinovaleric acid,3TMS,isomer #6	C[Si](C)(C)N(CCCCC(=O)O)C(=N)N([Si](C)(C)C)[Si](C)(C)C	2061.5	Semi standard non polar	33892256
delta-Guanidinovaleric acid,3TMS,isomer #6	C[Si](C)(C)N(CCCCC(=O)O)C(=N)N([Si](C)(C)C)[Si](C)(C)C	1979.1	Standard non polar	33892256
delta-Guanidinovaleric acid,3TMS,isomer #6	C[Si](C)(C)N(CCCCC(=O)O)C(=N)N([Si](C)(C)C)[Si](C)(C)C	2711.4	Standard polar	33892256
delta-Guanidinovaleric acid,3TMS,isomer #7	C[Si](C)(C)N=C(N[Si](C)(C)C)N(CCCCC(=O)O)[Si](C)(C)C	2011.0	Semi standard non polar	33892256
delta-Guanidinovaleric acid,3TMS,isomer #7	C[Si](C)(C)N=C(N[Si](C)(C)C)N(CCCCC(=O)O)[Si](C)(C)C	1799.8	Standard non polar	33892256
delta-Guanidinovaleric acid,3TMS,isomer #7	C[Si](C)(C)N=C(N[Si](C)(C)C)N(CCCCC(=O)O)[Si](C)(C)C	2722.0	Standard polar	33892256
delta-Guanidinovaleric acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)CCCCN(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2063.3	Semi standard non polar	33892256
delta-Guanidinovaleric acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)CCCCN(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2025.2	Standard non polar	33892256
delta-Guanidinovaleric acid,4TMS,isomer #1	C[Si](C)(C)OC(=O)CCCCN(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2458.9	Standard polar	33892256
delta-Guanidinovaleric acid,4TMS,isomer #2	C[Si](C)(C)N=C(NCCCCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2029.8	Semi standard non polar	33892256
delta-Guanidinovaleric acid,4TMS,isomer #2	C[Si](C)(C)N=C(NCCCCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1788.6	Standard non polar	33892256
delta-Guanidinovaleric acid,4TMS,isomer #2	C[Si](C)(C)N=C(NCCCCC(=O)O[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2482.3	Standard polar	33892256
delta-Guanidinovaleric acid,4TMS,isomer #3	C[Si](C)(C)N=C(N[Si](C)(C)C)N(CCCCC(=O)O[Si](C)(C)C)[Si](C)(C)C	2017.1	Semi standard non polar	33892256
delta-Guanidinovaleric acid,4TMS,isomer #3	C[Si](C)(C)N=C(N[Si](C)(C)C)N(CCCCC(=O)O[Si](C)(C)C)[Si](C)(C)C	1766.7	Standard non polar	33892256
delta-Guanidinovaleric acid,4TMS,isomer #3	C[Si](C)(C)N=C(N[Si](C)(C)C)N(CCCCC(=O)O[Si](C)(C)C)[Si](C)(C)C	2468.5	Standard polar	33892256
delta-Guanidinovaleric acid,4TMS,isomer #4	C[Si](C)(C)N=C(N(CCCCC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2088.0	Semi standard non polar	33892256
delta-Guanidinovaleric acid,4TMS,isomer #4	C[Si](C)(C)N=C(N(CCCCC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1984.2	Standard non polar	33892256
delta-Guanidinovaleric acid,4TMS,isomer #4	C[Si](C)(C)N=C(N(CCCCC(=O)O)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2320.7	Standard polar	33892256
delta-Guanidinovaleric acid,5TMS,isomer #1	C[Si](C)(C)N=C(N(CCCCC(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2099.6	Semi standard non polar	33892256
delta-Guanidinovaleric acid,5TMS,isomer #1	C[Si](C)(C)N=C(N(CCCCC(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1975.0	Standard non polar	33892256
delta-Guanidinovaleric acid,5TMS,isomer #1	C[Si](C)(C)N=C(N(CCCCC(=O)O[Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2091.2	Standard polar	33892256
delta-Guanidinovaleric acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=N)NCCCCC(=O)O[Si](C)(C)C(C)(C)C	2507.3	Semi standard non polar	33892256
delta-Guanidinovaleric acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=N)NCCCCC(=O)O[Si](C)(C)C(C)(C)C	2107.7	Standard non polar	33892256
delta-Guanidinovaleric acid,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC(=N)NCCCCC(=O)O[Si](C)(C)C(C)(C)C	3058.2	Standard polar	33892256
delta-Guanidinovaleric acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCCCN(C(=N)N)[Si](C)(C)C(C)(C)C	2383.5	Semi standard non polar	33892256
delta-Guanidinovaleric acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCCCN(C(=N)N)[Si](C)(C)C(C)(C)C	2142.9	Standard non polar	33892256
delta-Guanidinovaleric acid,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(=O)CCCCN(C(=N)N)[Si](C)(C)C(C)(C)C	3172.6	Standard polar	33892256
delta-Guanidinovaleric acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(N)NCCCCC(=O)O[Si](C)(C)C(C)(C)C	2293.8	Semi standard non polar	33892256
delta-Guanidinovaleric acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(N)NCCCCC(=O)O[Si](C)(C)C(C)(C)C	2007.7	Standard non polar	33892256
delta-Guanidinovaleric acid,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(N)NCCCCC(=O)O[Si](C)(C)C(C)(C)C	3172.4	Standard polar	33892256
delta-Guanidinovaleric acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=N)NCCCCC(=O)O)[Si](C)(C)C(C)(C)C	2499.5	Semi standard non polar	33892256
delta-Guanidinovaleric acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=N)NCCCCC(=O)O)[Si](C)(C)C(C)(C)C	2203.4	Standard non polar	33892256
delta-Guanidinovaleric acid,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N(C(=N)NCCCCC(=O)O)[Si](C)(C)C(C)(C)C	2924.8	Standard polar	33892256
delta-Guanidinovaleric acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(NCCCCC(=O)O)N[Si](C)(C)C(C)(C)C	2459.3	Semi standard non polar	33892256
delta-Guanidinovaleric acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(NCCCCC(=O)O)N[Si](C)(C)C(C)(C)C	2010.7	Standard non polar	33892256
delta-Guanidinovaleric acid,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(NCCCCC(=O)O)N[Si](C)(C)C(C)(C)C	2933.9	Standard polar	33892256
delta-Guanidinovaleric acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=N)N(CCCCC(=O)O)[Si](C)(C)C(C)(C)C	2498.3	Semi standard non polar	33892256
delta-Guanidinovaleric acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=N)N(CCCCC(=O)O)[Si](C)(C)C(C)(C)C	2204.6	Standard non polar	33892256
delta-Guanidinovaleric acid,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)NC(=N)N(CCCCC(=O)O)[Si](C)(C)C(C)(C)C	2947.7	Standard polar	33892256
delta-Guanidinovaleric acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C(N)N(CCCCC(=O)O)[Si](C)(C)C(C)(C)C	2378.2	Semi standard non polar	33892256
delta-Guanidinovaleric acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C(N)N(CCCCC(=O)O)[Si](C)(C)C(C)(C)C	2072.4	Standard non polar	33892256
delta-Guanidinovaleric acid,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C(N)N(CCCCC(=O)O)[Si](C)(C)C(C)(C)C	3099.1	Standard polar	33892256
delta-Guanidinovaleric acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCCNC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2710.9	Semi standard non polar	33892256
delta-Guanidinovaleric acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCCNC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2436.1	Standard non polar	33892256
delta-Guanidinovaleric acid,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCCNC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2800.0	Standard polar	33892256
delta-Guanidinovaleric acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(NCCCCC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2637.3	Semi standard non polar	33892256
delta-Guanidinovaleric acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(NCCCCC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2143.5	Standard non polar	33892256
delta-Guanidinovaleric acid,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(NCCCCC(=O)O[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2829.0	Standard polar	33892256
delta-Guanidinovaleric acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=N)N(CCCCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2704.3	Semi standard non polar	33892256
delta-Guanidinovaleric acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=N)N(CCCCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2417.6	Standard non polar	33892256
delta-Guanidinovaleric acid,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC(=N)N(CCCCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2834.9	Standard polar	33892256
delta-Guanidinovaleric acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(N)N(CCCCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2583.3	Semi standard non polar	33892256
delta-Guanidinovaleric acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(N)N(CCCCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2221.6	Standard non polar	33892256
delta-Guanidinovaleric acid,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(N)N(CCCCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3116.8	Standard polar	33892256
delta-Guanidinovaleric acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(NCCCCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2659.3	Semi standard non polar	33892256
delta-Guanidinovaleric acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(NCCCCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2321.3	Standard non polar	33892256
delta-Guanidinovaleric acid,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C(NCCCCC(=O)O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2751.1	Standard polar	33892256
delta-Guanidinovaleric acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(CCCCC(=O)O)C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2679.8	Semi standard non polar	33892256
delta-Guanidinovaleric acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(CCCCC(=O)O)C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2537.6	Standard non polar	33892256
delta-Guanidinovaleric acid,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N(CCCCC(=O)O)C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2809.7	Standard polar	33892256
delta-Guanidinovaleric acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(CCCCC(=O)O)[Si](C)(C)C(C)(C)C	2631.5	Semi standard non polar	33892256
delta-Guanidinovaleric acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(CCCCC(=O)O)[Si](C)(C)C(C)(C)C	2253.9	Standard non polar	33892256
delta-Guanidinovaleric acid,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(CCCCC(=O)O)[Si](C)(C)C(C)(C)C	2764.9	Standard polar	33892256
delta-Guanidinovaleric acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCCN(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2909.8	Semi standard non polar	33892256
delta-Guanidinovaleric acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCCN(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2728.5	Standard non polar	33892256
delta-Guanidinovaleric acid,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC(=O)CCCCN(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2730.8	Standard polar	33892256
delta-Guanidinovaleric acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(NCCCCC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2834.6	Semi standard non polar	33892256
delta-Guanidinovaleric acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(NCCCCC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2455.6	Standard non polar	33892256
delta-Guanidinovaleric acid,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C(NCCCCC(=O)O[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2694.6	Standard polar	33892256
delta-Guanidinovaleric acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(CCCCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2817.6	Semi standard non polar	33892256
delta-Guanidinovaleric acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(CCCCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2403.2	Standard non polar	33892256
delta-Guanidinovaleric acid,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C(N[Si](C)(C)C(C)(C)C)N(CCCCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2707.1	Standard polar	33892256
delta-Guanidinovaleric acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(N(CCCCC(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2893.4	Semi standard non polar	33892256
delta-Guanidinovaleric acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(N(CCCCC(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2617.1	Standard non polar	33892256
delta-Guanidinovaleric acid,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C(N(CCCCC(=O)O)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2612.8	Standard polar	33892256
delta-Guanidinovaleric acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(N(CCCCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3093.5	Semi standard non polar	33892256
delta-Guanidinovaleric acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(N(CCCCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2793.0	Standard non polar	33892256
delta-Guanidinovaleric acid,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C(N(CCCCC(=O)O[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2565.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - delta-Guanidinovaleric acid GC-MS (Non-derivatized) - 70eV, Positive	splash10-006x-9100000000-0586bfe6ee4ab7825e27	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - delta-Guanidinovaleric acid GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - delta-Guanidinovaleric acid GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - delta-Guanidinovaleric acid GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - delta-Guanidinovaleric acid GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - delta-Guanidinovaleric acid GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - delta-Guanidinovaleric acid GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - delta-Guanidinovaleric acid GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - delta-Guanidinovaleric acid GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - delta-Guanidinovaleric acid GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-11-03	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 - delta-Guanidinovaleric acid 10V, Positive-QTOF	splash10-03dl-4900000000-5857688e484f29670c5a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - delta-Guanidinovaleric acid 20V, Positive-QTOF	splash10-0a4i-9200000000-8b169db427401510f7a9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - delta-Guanidinovaleric acid 40V, Positive-QTOF	splash10-0a4l-9000000000-37a473c1a0844662c18d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - delta-Guanidinovaleric acid 10V, Negative-QTOF	splash10-00kb-9800000000-5ca9a7e1d5c731464ccf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - delta-Guanidinovaleric acid 20V, Negative-QTOF	splash10-0002-9100000000-726df13675b7095ee367	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - delta-Guanidinovaleric acid 40V, Negative-QTOF	splash10-0006-9000000000-1c8520c5f7efb1187e43	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood
Urine

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

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Asthma	33739820	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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C13688

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

160464

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 delta-Guanidinovaleric acid (HMDB0250978)

MOL for HMDB0250978 (delta-Guanidinovaleric acid)

3D MOL for HMDB0250978 (delta-Guanidinovaleric acid)

3D SDF for HMDB0250978 (delta-Guanidinovaleric acid)

3D-SDF for HMDB0250978 (delta-Guanidinovaleric acid)

PDB for HMDB0250978 (delta-Guanidinovaleric acid)

3D PDB for HMDB0250978 (delta-Guanidinovaleric acid)

SMILES for HMDB0250978 (delta-Guanidinovaleric acid)

INCHI for HMDB0250978 (delta-Guanidinovaleric acid)

Structure for HMDB0250978 (delta-Guanidinovaleric acid)

3D Structure for HMDB0250978 (delta-Guanidinovaleric acid)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra