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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:56:32 UTC

Update Date

2021-09-26 23:00:19 UTC

HMDB ID

HMDB0249431

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Buformin

Description

Buformin, also known as 1-butylbiguanide or glybigid, belongs to the class of organic compounds known as biguanides. These are organic compounds containing two N-linked guanidines. Based on a literature review a significant number of articles have been published on Buformin. This compound has been identified in human blood as reported by (PMID: 31557052 ). Buformin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Buformin 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 NMR Assignments View Stereo Labels

Synonyms

Value	Source
1-Butylbiguanide	ChEBI
1-Butyldiguanide	ChEBI
Buformina	ChEBI
Buformine	ChEBI
Buforminum	ChEBI
Butformin	ChEBI
Butylbiguanide	ChEBI
Butyldiguanide	ChEBI
Glybigid	ChEBI
N-Butyl-n'-(diaminomethylidene)guanidine	ChEBI
N-Butylimidodicarbonimidic diamide	ChEBI
N(1)-Butylbiguanide	ChEBI
W 37	ChEBI
Silubin retard	MeSH
1 Butylbiguanide	MeSH
Grossmann brand OF buformin hydrochloride	MeSH
Adebit	MeSH
andromaco Brand OF buformin	MeSH
Buformin andromaco brand	MeSH
Gliporal	MeSH
Retard, silubin	MeSH
Silubin	MeSH

Chemical Formula

C₆H₁₅N₅

Average Molecular Weight

157.2168

Monoisotopic Molecular Weight

157.132745505

IUPAC Name

(E)-2-butyl-1-(diaminomethylidene)guanidine

Traditional Name

buformin

CAS Registry Number

Not Available

SMILES

CCCC\N=C(/N)N=C(N)N

InChI Identifier

InChI=1S/C6H15N5/c1-2-3-4-10-6(9)11-5(7)8/h2-4H2,1H3,(H6,7,8,9,10,11)

InChI Key

XSEUMFJMFFMCIU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biguanides. These are organic compounds containing two N-linked guanidines.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Guanidines

Direct Parent

Biguanides

Alternative Parents

Substituents

Biguanide
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Organopnictogen compound
Hydrocarbon derivative
Imine
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

biguanides (CHEBI:3209 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0249431)

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	-0.46	ALOGPS
logP	-0.35	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Basic)	11.52	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	102.78 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	44.64 m³·mol⁻¹	ChemAxon
Polarizability	17.67 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]+	142.66	30932474
DeepCCS	[M-H]-	138.977	30932474
DeepCCS	[M-2H]-	176.481	30932474
DeepCCS	[M+Na]+	151.906	30932474
AllCCS	[M+H]+	137.3	32859911
AllCCS	[M+H-H2O]+	133.4	32859911
AllCCS	[M+NH4]+	140.9	32859911
AllCCS	[M+Na]+	141.9	32859911
AllCCS	[M-H]-	135.6	32859911
AllCCS	[M+Na-2H]-	137.6	32859911
AllCCS	[M+HCOO]-	139.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Buformin	CCCC\N=C(/N)N=C(N)N	2598.3	Standard polar	33892256
Buformin	CCCC\N=C(/N)N=C(N)N	1420.9	Standard non polar	33892256
Buformin	CCCC\N=C(/N)N=C(N)N	2094.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Buformin,1TMS,isomer #1	CCCC/N=C(/N=C(N)N)N[Si](C)(C)C	1876.7	Semi standard non polar	33892256
Buformin,1TMS,isomer #1	CCCC/N=C(/N=C(N)N)N[Si](C)(C)C	1651.9	Standard non polar	33892256
Buformin,1TMS,isomer #1	CCCC/N=C(/N=C(N)N)N[Si](C)(C)C	3282.8	Standard polar	33892256
Buformin,1TMS,isomer #2	CCCC/N=C(\N)N=C(N)N[Si](C)(C)C	1881.9	Semi standard non polar	33892256
Buformin,1TMS,isomer #2	CCCC/N=C(\N)N=C(N)N[Si](C)(C)C	1614.4	Standard non polar	33892256
Buformin,1TMS,isomer #2	CCCC/N=C(\N)N=C(N)N[Si](C)(C)C	3311.5	Standard polar	33892256
Buformin,2TMS,isomer #1	CCCC/N=C(/N=C(N)N[Si](C)(C)C)N[Si](C)(C)C	1939.3	Semi standard non polar	33892256
Buformin,2TMS,isomer #1	CCCC/N=C(/N=C(N)N[Si](C)(C)C)N[Si](C)(C)C	1710.4	Standard non polar	33892256
Buformin,2TMS,isomer #1	CCCC/N=C(/N=C(N)N[Si](C)(C)C)N[Si](C)(C)C	3244.9	Standard polar	33892256
Buformin,2TMS,isomer #2	CCCC/N=C(/N=C(N)N)N([Si](C)(C)C)[Si](C)(C)C	1890.9	Semi standard non polar	33892256
Buformin,2TMS,isomer #2	CCCC/N=C(/N=C(N)N)N([Si](C)(C)C)[Si](C)(C)C	1771.7	Standard non polar	33892256
Buformin,2TMS,isomer #2	CCCC/N=C(/N=C(N)N)N([Si](C)(C)C)[Si](C)(C)C	3304.4	Standard polar	33892256
Buformin,2TMS,isomer #3	CCCC/N=C(\N)N=C(N[Si](C)(C)C)N[Si](C)(C)C	1993.4	Semi standard non polar	33892256
Buformin,2TMS,isomer #3	CCCC/N=C(\N)N=C(N[Si](C)(C)C)N[Si](C)(C)C	1630.4	Standard non polar	33892256
Buformin,2TMS,isomer #3	CCCC/N=C(\N)N=C(N[Si](C)(C)C)N[Si](C)(C)C	3369.7	Standard polar	33892256
Buformin,2TMS,isomer #4	CCCC/N=C(\N)N=C(N)N([Si](C)(C)C)[Si](C)(C)C	1937.4	Semi standard non polar	33892256
Buformin,2TMS,isomer #4	CCCC/N=C(\N)N=C(N)N([Si](C)(C)C)[Si](C)(C)C	1716.0	Standard non polar	33892256
Buformin,2TMS,isomer #4	CCCC/N=C(\N)N=C(N)N([Si](C)(C)C)[Si](C)(C)C	3393.0	Standard polar	33892256
Buformin,3TMS,isomer #1	CCCC/N=C(/N=C(N[Si](C)(C)C)N[Si](C)(C)C)N[Si](C)(C)C	2016.7	Semi standard non polar	33892256
Buformin,3TMS,isomer #1	CCCC/N=C(/N=C(N[Si](C)(C)C)N[Si](C)(C)C)N[Si](C)(C)C	1658.9	Standard non polar	33892256
Buformin,3TMS,isomer #1	CCCC/N=C(/N=C(N[Si](C)(C)C)N[Si](C)(C)C)N[Si](C)(C)C	3183.7	Standard polar	33892256
Buformin,3TMS,isomer #2	CCCC/N=C(/N=C(N)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	2023.7	Semi standard non polar	33892256
Buformin,3TMS,isomer #2	CCCC/N=C(/N=C(N)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	1756.4	Standard non polar	33892256
Buformin,3TMS,isomer #2	CCCC/N=C(/N=C(N)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	3147.5	Standard polar	33892256
Buformin,3TMS,isomer #3	CCCC/N=C(/N=C(N)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2010.7	Semi standard non polar	33892256
Buformin,3TMS,isomer #3	CCCC/N=C(/N=C(N)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1746.1	Standard non polar	33892256
Buformin,3TMS,isomer #3	CCCC/N=C(/N=C(N)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3097.3	Standard polar	33892256
Buformin,3TMS,isomer #4	CCCC/N=C(\N)N=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1983.8	Semi standard non polar	33892256
Buformin,3TMS,isomer #4	CCCC/N=C(\N)N=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1704.7	Standard non polar	33892256
Buformin,3TMS,isomer #4	CCCC/N=C(\N)N=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3248.6	Standard polar	33892256
Buformin,4TMS,isomer #1	CCCC/N=C(/N=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	2022.4	Semi standard non polar	33892256
Buformin,4TMS,isomer #1	CCCC/N=C(/N=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	1778.9	Standard non polar	33892256
Buformin,4TMS,isomer #1	CCCC/N=C(/N=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	2918.4	Standard polar	33892256
Buformin,4TMS,isomer #2	CCCC/N=C(/N=C(N[Si](C)(C)C)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2105.1	Semi standard non polar	33892256
Buformin,4TMS,isomer #2	CCCC/N=C(/N=C(N[Si](C)(C)C)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1738.5	Standard non polar	33892256
Buformin,4TMS,isomer #2	CCCC/N=C(/N=C(N[Si](C)(C)C)N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2823.5	Standard polar	33892256
Buformin,4TMS,isomer #3	CCCC/N=C(/N=C(N)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2130.1	Semi standard non polar	33892256
Buformin,4TMS,isomer #3	CCCC/N=C(/N=C(N)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1846.2	Standard non polar	33892256
Buformin,4TMS,isomer #3	CCCC/N=C(/N=C(N)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2985.1	Standard polar	33892256
Buformin,4TMS,isomer #4	CCCC/N=C(\N)N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2026.2	Semi standard non polar	33892256
Buformin,4TMS,isomer #4	CCCC/N=C(\N)N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1876.0	Standard non polar	33892256
Buformin,4TMS,isomer #4	CCCC/N=C(\N)N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	3142.4	Standard polar	33892256
Buformin,5TMS,isomer #1	CCCC/N=C(/N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	2124.5	Semi standard non polar	33892256
Buformin,5TMS,isomer #1	CCCC/N=C(/N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	1942.6	Standard non polar	33892256
Buformin,5TMS,isomer #1	CCCC/N=C(/N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N[Si](C)(C)C	2621.0	Standard polar	33892256
Buformin,5TMS,isomer #2	CCCC/N=C(/N=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2163.5	Semi standard non polar	33892256
Buformin,5TMS,isomer #2	CCCC/N=C(/N=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1884.0	Standard non polar	33892256
Buformin,5TMS,isomer #2	CCCC/N=C(/N=C(N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2565.0	Standard polar	33892256
Buformin,6TMS,isomer #1	CCCC/N=C(/N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2317.7	Semi standard non polar	33892256
Buformin,6TMS,isomer #1	CCCC/N=C(/N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2059.4	Standard non polar	33892256
Buformin,6TMS,isomer #1	CCCC/N=C(/N=C(N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2286.9	Standard polar	33892256
Buformin,1TBDMS,isomer #1	CCCC/N=C(/N=C(N)N)N[Si](C)(C)C(C)(C)C	2013.1	Semi standard non polar	33892256
Buformin,1TBDMS,isomer #1	CCCC/N=C(/N=C(N)N)N[Si](C)(C)C(C)(C)C	1810.7	Standard non polar	33892256
Buformin,1TBDMS,isomer #1	CCCC/N=C(/N=C(N)N)N[Si](C)(C)C(C)(C)C	3395.6	Standard polar	33892256
Buformin,1TBDMS,isomer #2	CCCC/N=C(\N)N=C(N)N[Si](C)(C)C(C)(C)C	2041.4	Semi standard non polar	33892256
Buformin,1TBDMS,isomer #2	CCCC/N=C(\N)N=C(N)N[Si](C)(C)C(C)(C)C	1785.7	Standard non polar	33892256
Buformin,1TBDMS,isomer #2	CCCC/N=C(\N)N=C(N)N[Si](C)(C)C(C)(C)C	3454.6	Standard polar	33892256
Buformin,2TBDMS,isomer #1	CCCC/N=C(/N=C(N)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2288.2	Semi standard non polar	33892256
Buformin,2TBDMS,isomer #1	CCCC/N=C(/N=C(N)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2001.3	Standard non polar	33892256
Buformin,2TBDMS,isomer #1	CCCC/N=C(/N=C(N)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3321.7	Standard polar	33892256
Buformin,2TBDMS,isomer #2	CCCC/N=C(/N=C(N)N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2235.0	Semi standard non polar	33892256
Buformin,2TBDMS,isomer #2	CCCC/N=C(/N=C(N)N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2142.1	Standard non polar	33892256
Buformin,2TBDMS,isomer #2	CCCC/N=C(/N=C(N)N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3356.0	Standard polar	33892256
Buformin,2TBDMS,isomer #3	CCCC/N=C(\N)N=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2328.4	Semi standard non polar	33892256
Buformin,2TBDMS,isomer #3	CCCC/N=C(\N)N=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	1919.4	Standard non polar	33892256
Buformin,2TBDMS,isomer #3	CCCC/N=C(\N)N=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3403.9	Standard polar	33892256
Buformin,2TBDMS,isomer #4	CCCC/N=C(\N)N=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2246.9	Semi standard non polar	33892256
Buformin,2TBDMS,isomer #4	CCCC/N=C(\N)N=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2089.1	Standard non polar	33892256
Buformin,2TBDMS,isomer #4	CCCC/N=C(\N)N=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3512.2	Standard polar	33892256
Buformin,3TBDMS,isomer #1	CCCC/N=C(/N=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2621.0	Semi standard non polar	33892256
Buformin,3TBDMS,isomer #1	CCCC/N=C(/N=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2096.6	Standard non polar	33892256
Buformin,3TBDMS,isomer #1	CCCC/N=C(/N=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3169.1	Standard polar	33892256
Buformin,3TBDMS,isomer #2	CCCC/N=C(/N=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2555.9	Semi standard non polar	33892256
Buformin,3TBDMS,isomer #2	CCCC/N=C(/N=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2284.0	Standard non polar	33892256
Buformin,3TBDMS,isomer #2	CCCC/N=C(/N=C(N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	3263.1	Standard polar	33892256
Buformin,3TBDMS,isomer #3	CCCC/N=C(/N=C(N)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2541.7	Semi standard non polar	33892256
Buformin,3TBDMS,isomer #3	CCCC/N=C(/N=C(N)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2279.8	Standard non polar	33892256
Buformin,3TBDMS,isomer #3	CCCC/N=C(/N=C(N)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3209.8	Standard polar	33892256
Buformin,3TBDMS,isomer #4	CCCC/N=C(\N)N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2510.4	Semi standard non polar	33892256
Buformin,3TBDMS,isomer #4	CCCC/N=C(\N)N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2289.2	Standard non polar	33892256
Buformin,3TBDMS,isomer #4	CCCC/N=C(\N)N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3349.1	Standard polar	33892256
Buformin,4TBDMS,isomer #1	CCCC/N=C(/N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2794.2	Semi standard non polar	33892256
Buformin,4TBDMS,isomer #1	CCCC/N=C(/N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2451.0	Standard non polar	33892256
Buformin,4TBDMS,isomer #1	CCCC/N=C(/N=C(N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2997.4	Standard polar	33892256
Buformin,4TBDMS,isomer #2	CCCC/N=C(/N=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2832.0	Semi standard non polar	33892256
Buformin,4TBDMS,isomer #2	CCCC/N=C(/N=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2432.0	Standard non polar	33892256
Buformin,4TBDMS,isomer #2	CCCC/N=C(/N=C(N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2929.6	Standard polar	33892256
Buformin,4TBDMS,isomer #3	CCCC/N=C(/N=C(N)N([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	2818.5	Semi standard non polar	33892256
Buformin,4TBDMS,isomer #3	CCCC/N=C(/N=C(N)N([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	2606.9	Standard non polar	33892256
Buformin,4TBDMS,isomer #3	CCCC/N=C(/N=C(N)N([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	3172.9	Standard polar	33892256
Buformin,4TBDMS,isomer #4	CCCC/N=C(\N)N=C(N([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	2775.3	Semi standard non polar	33892256
Buformin,4TBDMS,isomer #4	CCCC/N=C(\N)N=C(N([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	2605.1	Standard non polar	33892256
Buformin,4TBDMS,isomer #4	CCCC/N=C(\N)N=C(N([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	3262.4	Standard polar	33892256
Buformin,5TBDMS,isomer #1	CCCC/N=C(/N=C(N([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)N[Si](C)(C)C(C)(C)C	3051.0	Semi standard non polar	33892256
Buformin,5TBDMS,isomer #1	CCCC/N=C(/N=C(N([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)N[Si](C)(C)C(C)(C)C	2783.4	Standard non polar	33892256
Buformin,5TBDMS,isomer #1	CCCC/N=C(/N=C(N([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)N[Si](C)(C)C(C)(C)C	2887.9	Standard polar	33892256
Buformin,5TBDMS,isomer #2	CCCC/N=C(/N=C(N[Si](C)(C)C(C)(C)C)N([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	3038.6	Semi standard non polar	33892256
Buformin,5TBDMS,isomer #2	CCCC/N=C(/N=C(N[Si](C)(C)C(C)(C)C)N([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	2777.3	Standard non polar	33892256
Buformin,5TBDMS,isomer #2	CCCC/N=C(/N=C(N[Si](C)(C)C(C)(C)C)N([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	2848.9	Standard polar	33892256
Buformin,6TBDMS,isomer #1	CCCC/N=C(/N=C(N([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)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3317.1	Semi standard non polar	33892256
Buformin,6TBDMS,isomer #1	CCCC/N=C(/N=C(N([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)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	3100.9	Standard non polar	33892256
Buformin,6TBDMS,isomer #1	CCCC/N=C(/N=C(N([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)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2742.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Buformin GC-MS (Non-derivatized) - 70eV, Positive	splash10-054x-9100000000-00c17f0c806f57d4364e	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Buformin 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
Experimental LC-MS/MS	LC-MS/MS Spectrum - Buformin LC-ESI-QQ , positive-QTOF	splash10-0a4i-0900000000-4c952c2932001fc76bc3	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Buformin LC-ESI-QQ , positive-QTOF	splash10-08fr-9600000000-75a14777c98b6cd11b79	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Buformin LC-ESI-QQ , positive-QTOF	splash10-03di-9000000000-6cc376bdd5912ce96059	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Buformin LC-ESI-QQ , positive-QTOF	splash10-03di-9000000000-4f8114656056dbd77769	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Buformin LC-ESI-QQ , positive-QTOF	splash10-01ox-9000000000-d70f462a7d168d2bacbd	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Buformin 10V, Positive-QTOF	splash10-0a4i-4900000000-60f687095c8cd2435483	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Buformin 20V, Positive-QTOF	splash10-0cdi-9400000000-fea986424cefcc48d426	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Buformin 40V, Positive-QTOF	splash10-0r03-9100000000-b6ffbcb2b727233ccd21	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Buformin 10V, Negative-QTOF	splash10-08fr-5900000000-da80d43546a6ab95d71a	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Buformin 20V, Negative-QTOF	splash10-074i-9600000000-828d80b38a3fd8182bc9	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Buformin 40V, Negative-QTOF	splash10-0k96-9200000000-145a9cc98f686470caff	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Buformin 10V, Positive-QTOF	splash10-08fr-4900000000-8b85c9d71a63d8ba4c7c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Buformin 20V, Positive-QTOF	splash10-022a-9100000000-4ce3b932b64a6ea95ab4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Buformin 40V, Positive-QTOF	splash10-03kc-9000000000-08623f19b85b02ec9b23	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Buformin 10V, Negative-QTOF	splash10-0006-9100000000-ff67357887ef89c3c80a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Buformin 20V, Negative-QTOF	splash10-0006-9000000000-a63373e58e75856276c0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Buformin 40V, Negative-QTOF	splash10-0006-9000000000-ea4502c4cac7ef45c47b	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	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

DB04830

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2374

KEGG Compound ID

C07674

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Buformin

METLIN ID

Not Available

PubChem Compound

2468

PDB ID

Not Available

ChEBI ID

3209

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 Buformin (HMDB0249431)

MOL for HMDB0249431 (Buformin)

3D MOL for HMDB0249431 (Buformin)

3D SDF for HMDB0249431 (Buformin)

3D-SDF for HMDB0249431 (Buformin)

PDB for HMDB0249431 (Buformin)

3D PDB for HMDB0249431 (Buformin)

SMILES for HMDB0249431 (Buformin)

INCHI for HMDB0249431 (Buformin)

Structure for HMDB0249431 (Buformin)

3D Structure for HMDB0249431 (Buformin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra