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Record Information

Version

5.0

Status

Detected and Quantified

Creation Date

2006-05-18 08:29:34 UTC

Update Date

2023-02-21 17:15:58 UTC

HMDB ID

HMDB0001921

Secondary Accession Numbers

HMDB01921

Metabolite Identification

Common Name

1,1-Dimethylbiguanide

Description

1,1-Dimethylbiguanide, commonly known as metformin, is a member of the class of guanidines that is biguanide the carrying two methyl substituents at position 1. It has a role as a hypoglycemic agent, a xenobiotic and an environmental contaminant. It derives from a biguanide. It is a conjugate base of a metformin(1+). Metformin is a biguanide hypoglycemic agent used in the treatment of non-insulin-dependent diabetes mellitus not responding to dietary modification. Metformin improves glycemic control by improving insulin sensitivity and decreasing intestinal absorption of glucose. Metformin is the most popular anti-diabetic drug in the United States and one of the most prescribed drugs in the country overall, with nearly 35 million prescriptions filled in 2006 for generic metformin alone. It is also used in the treatment of polycystic ovary syndrome. It is not associated with weight gain and is taken by mouth. It is sometimes used as an off-label augment to attenuate the risk of weight gain in people who take antipsychotics as well as phenelzine.

Structure

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Dimethylbiguanide	ChEBI
Dimethyldiguanide	ChEBI
LA 6023	ChEBI
LA-6023	ChEBI
Metformina	ChEBI
Metformine	ChEBI
Metforminum	ChEBI
N,N-Dimethylbiguanide	ChEBI
N,N-Dimethyldiguanide	ChEBI
N,N-Dimethylguanylguanidine	ChEBI
N,N-Dimethylimidodicarbonimidic diamide	ChEBI
N(1),N(1)-Dimethylbiguanide	ChEBI
1,1-Dimethyl biguanide	HMDB
Diabefagos	HMDB
Diabex	HMDB
Diaformin	HMDB
Dianben	HMDB
DMBG	HMDB
Fortamet	HMDB
Glucophage	HMDB, MeSH
Glumetza	HMDB
Meguan	HMDB
Metformin	HMDB
Metiguanide	HMDB
N1,N1-Dimethylbiguanide	HMDB
Obimet	HMDB
Riomet	HMDB
Dimethylbiguanidine	MeSH, HMDB
Dimethylguanylguanidine	MeSH, HMDB
Metformin HCL	MeSH, HMDB
HCL, Metformin	MeSH, HMDB
Hydrochloride, metformin	MeSH, HMDB
Metformin hydrochloride	MeSH, HMDB
1,1-Dimethylbiguanide	ChEBI

Chemical Formula

C₄H₁₁N₅

Average Molecular Weight

129.1636

Monoisotopic Molecular Weight

129.101445377

IUPAC Name

1-carbamimidamido-N,N-dimethylmethanimidamide

Traditional Name

metformin

CAS Registry Number

1115-70-4

SMILES

CN(C)C(=N)NC(N)=N

InChI Identifier

InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8)

InChI Key

XZWYZXLIPXDOLR-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

guanidines (CHEBI:6801 )

Ontology

Bitter

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 15261814)

Tissue substructure

Muscle (HMDB: HMDB0001921)

Cell

Erythrocyte (HMDB: HMDB0001921)

Organ

Liver (HMDB: HMDB0001921)

Tissue

Muscle tissue

Skeletal muscle (HMDB: HMDB0001921)
Skeletal muscle (HMDB: HMDB0001921)

Excreta

Biofluid or Excreta

Feces (PMID: 27275383)
Urine (PMID: 32966057)

Cellular substructure

Cytoplasm (HMDB: HMDB0001921)
Extracellular (HMDB: HMDB0001921)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0001921)

Source

Exogenous

Exogenous (HMDB: HMDB0001921)

Environmental

Wastewater (HMDB: HMDB0001921)

Process

Not Available

Role

Industrial application

Hypoglycemic agent (HMDB: HMDB0001921)

Pharmaceutical industry

Pharmaceutical (HMDB: HMDB0001921)

Environmental role

Environmental contaminant (HMDB: HMDB0001921)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	223 - 226 °C	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	1.38 g/L	ALOGPS
logP	-1.8	ALOGPS
logP	-0.92	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Basic)	12.33	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	88.99 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	56.64 m³·mol⁻¹	ChemAxon
Polarizability	13.43 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
DarkChem	[M+H]+	128.937	31661259
DarkChem	[M-H]-	123.607	31661259
AllCCS	[M+H]+	132.935	32859911
AllCCS	[M-H]-	126.653	32859911
DeepCCS	[M+H]+	132.908	30932474
DeepCCS	[M-H]-	130.615	30932474
DeepCCS	[M-2H]-	166.893	30932474
DeepCCS	[M+Na]+	141.767	30932474
AllCCS	[M+H]+	132.9	32859911
AllCCS	[M+H-H2O]+	129.0	32859911
AllCCS	[M+NH4]+	136.6	32859911
AllCCS	[M+Na]+	137.6	32859911
AllCCS	[M-H]-	126.7	32859911
AllCCS	[M+Na-2H]-	129.7	32859911
AllCCS	[M+HCOO]-	133.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,1-Dimethylbiguanide	CN(C)C(=N)NC(N)=N	2618.8	Standard polar	33892256
1,1-Dimethylbiguanide	CN(C)C(=N)NC(N)=N	1464.8	Standard non polar	33892256
1,1-Dimethylbiguanide	CN(C)C(=N)NC(N)=N	1838.5	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
1,1-Dimethylbiguanide,1TMS,isomer #1	CN(C)C(=N)NC(=N)N[Si](C)(C)C	1893.2	Semi standard non polar	33892256
1,1-Dimethylbiguanide,1TMS,isomer #1	CN(C)C(=N)NC(=N)N[Si](C)(C)C	1590.2	Standard non polar	33892256
1,1-Dimethylbiguanide,1TMS,isomer #1	CN(C)C(=N)NC(=N)N[Si](C)(C)C	3479.5	Standard polar	33892256
1,1-Dimethylbiguanide,1TMS,isomer #2	CN(C)C(=N[Si](C)(C)C)NC(=N)N	1757.6	Semi standard non polar	33892256
1,1-Dimethylbiguanide,1TMS,isomer #2	CN(C)C(=N[Si](C)(C)C)NC(=N)N	1479.0	Standard non polar	33892256
1,1-Dimethylbiguanide,1TMS,isomer #2	CN(C)C(=N[Si](C)(C)C)NC(=N)N	3285.5	Standard polar	33892256
1,1-Dimethylbiguanide,1TMS,isomer #3	CN(C)C(=N)N(C(=N)N)[Si](C)(C)C	1779.3	Semi standard non polar	33892256
1,1-Dimethylbiguanide,1TMS,isomer #3	CN(C)C(=N)N(C(=N)N)[Si](C)(C)C	1564.1	Standard non polar	33892256
1,1-Dimethylbiguanide,1TMS,isomer #3	CN(C)C(=N)N(C(=N)N)[Si](C)(C)C	3197.7	Standard polar	33892256
1,1-Dimethylbiguanide,1TMS,isomer #4	CN(C)C(=N)NC(N)=N[Si](C)(C)C	1796.4	Semi standard non polar	33892256
1,1-Dimethylbiguanide,1TMS,isomer #4	CN(C)C(=N)NC(N)=N[Si](C)(C)C	1581.2	Standard non polar	33892256
1,1-Dimethylbiguanide,1TMS,isomer #4	CN(C)C(=N)NC(N)=N[Si](C)(C)C	3116.3	Standard polar	33892256
1,1-Dimethylbiguanide,2TMS,isomer #1	CN(C)C(=N[Si](C)(C)C)NC(=N)N[Si](C)(C)C	1850.5	Semi standard non polar	33892256
1,1-Dimethylbiguanide,2TMS,isomer #1	CN(C)C(=N[Si](C)(C)C)NC(=N)N[Si](C)(C)C	1576.6	Standard non polar	33892256
1,1-Dimethylbiguanide,2TMS,isomer #1	CN(C)C(=N[Si](C)(C)C)NC(=N)N[Si](C)(C)C	3074.3	Standard polar	33892256
1,1-Dimethylbiguanide,2TMS,isomer #2	CN(C)C(=N)N(C(=N)N[Si](C)(C)C)[Si](C)(C)C	1802.0	Semi standard non polar	33892256
1,1-Dimethylbiguanide,2TMS,isomer #2	CN(C)C(=N)N(C(=N)N[Si](C)(C)C)[Si](C)(C)C	1709.0	Standard non polar	33892256
1,1-Dimethylbiguanide,2TMS,isomer #2	CN(C)C(=N)N(C(=N)N[Si](C)(C)C)[Si](C)(C)C	2913.6	Standard polar	33892256
1,1-Dimethylbiguanide,2TMS,isomer #3	CN(C)C(=N)NC(=N[Si](C)(C)C)N[Si](C)(C)C	1843.2	Semi standard non polar	33892256
1,1-Dimethylbiguanide,2TMS,isomer #3	CN(C)C(=N)NC(=N[Si](C)(C)C)N[Si](C)(C)C	1583.6	Standard non polar	33892256
1,1-Dimethylbiguanide,2TMS,isomer #3	CN(C)C(=N)NC(=N[Si](C)(C)C)N[Si](C)(C)C	3127.7	Standard polar	33892256
1,1-Dimethylbiguanide,2TMS,isomer #4	CN(C)C(=N)NC(=N)N([Si](C)(C)C)[Si](C)(C)C	1947.0	Semi standard non polar	33892256
1,1-Dimethylbiguanide,2TMS,isomer #4	CN(C)C(=N)NC(=N)N([Si](C)(C)C)[Si](C)(C)C	1653.9	Standard non polar	33892256
1,1-Dimethylbiguanide,2TMS,isomer #4	CN(C)C(=N)NC(=N)N([Si](C)(C)C)[Si](C)(C)C	3127.3	Standard polar	33892256
1,1-Dimethylbiguanide,2TMS,isomer #5	CN(C)C(=N[Si](C)(C)C)N(C(=N)N)[Si](C)(C)C	1747.6	Semi standard non polar	33892256
1,1-Dimethylbiguanide,2TMS,isomer #5	CN(C)C(=N[Si](C)(C)C)N(C(=N)N)[Si](C)(C)C	1594.4	Standard non polar	33892256
1,1-Dimethylbiguanide,2TMS,isomer #5	CN(C)C(=N[Si](C)(C)C)N(C(=N)N)[Si](C)(C)C	2856.7	Standard polar	33892256
1,1-Dimethylbiguanide,2TMS,isomer #6	CN(C)C(=N[Si](C)(C)C)NC(N)=N[Si](C)(C)C	1771.6	Semi standard non polar	33892256
1,1-Dimethylbiguanide,2TMS,isomer #6	CN(C)C(=N[Si](C)(C)C)NC(N)=N[Si](C)(C)C	1497.1	Standard non polar	33892256
1,1-Dimethylbiguanide,2TMS,isomer #6	CN(C)C(=N[Si](C)(C)C)NC(N)=N[Si](C)(C)C	2959.5	Standard polar	33892256
1,1-Dimethylbiguanide,2TMS,isomer #7	CN(C)C(=N)N(C(N)=N[Si](C)(C)C)[Si](C)(C)C	1761.3	Semi standard non polar	33892256
1,1-Dimethylbiguanide,2TMS,isomer #7	CN(C)C(=N)N(C(N)=N[Si](C)(C)C)[Si](C)(C)C	1663.4	Standard non polar	33892256
1,1-Dimethylbiguanide,2TMS,isomer #7	CN(C)C(=N)N(C(N)=N[Si](C)(C)C)[Si](C)(C)C	2879.5	Standard polar	33892256
1,1-Dimethylbiguanide,3TMS,isomer #1	CN(C)C(=N[Si](C)(C)C)N(C(=N)N[Si](C)(C)C)[Si](C)(C)C	1776.9	Semi standard non polar	33892256
1,1-Dimethylbiguanide,3TMS,isomer #1	CN(C)C(=N[Si](C)(C)C)N(C(=N)N[Si](C)(C)C)[Si](C)(C)C	1674.1	Standard non polar	33892256
1,1-Dimethylbiguanide,3TMS,isomer #1	CN(C)C(=N[Si](C)(C)C)N(C(=N)N[Si](C)(C)C)[Si](C)(C)C	2606.0	Standard polar	33892256
1,1-Dimethylbiguanide,3TMS,isomer #2	CN(C)C(=N[Si](C)(C)C)NC(=N[Si](C)(C)C)N[Si](C)(C)C	1820.5	Semi standard non polar	33892256
1,1-Dimethylbiguanide,3TMS,isomer #2	CN(C)C(=N[Si](C)(C)C)NC(=N[Si](C)(C)C)N[Si](C)(C)C	1470.0	Standard non polar	33892256
1,1-Dimethylbiguanide,3TMS,isomer #2	CN(C)C(=N[Si](C)(C)C)NC(=N[Si](C)(C)C)N[Si](C)(C)C	2871.6	Standard polar	33892256
1,1-Dimethylbiguanide,3TMS,isomer #3	CN(C)C(=N[Si](C)(C)C)NC(=N)N([Si](C)(C)C)[Si](C)(C)C	1826.0	Semi standard non polar	33892256
1,1-Dimethylbiguanide,3TMS,isomer #3	CN(C)C(=N[Si](C)(C)C)NC(=N)N([Si](C)(C)C)[Si](C)(C)C	1689.7	Standard non polar	33892256
1,1-Dimethylbiguanide,3TMS,isomer #3	CN(C)C(=N[Si](C)(C)C)NC(=N)N([Si](C)(C)C)[Si](C)(C)C	2755.5	Standard polar	33892256
1,1-Dimethylbiguanide,3TMS,isomer #4	CN(C)C(=N)N(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	1793.3	Semi standard non polar	33892256
1,1-Dimethylbiguanide,3TMS,isomer #4	CN(C)C(=N)N(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	1678.8	Standard non polar	33892256
1,1-Dimethylbiguanide,3TMS,isomer #4	CN(C)C(=N)N(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2599.9	Standard polar	33892256
1,1-Dimethylbiguanide,3TMS,isomer #5	CN(C)C(=N)N(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1766.0	Semi standard non polar	33892256
1,1-Dimethylbiguanide,3TMS,isomer #5	CN(C)C(=N)N(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1830.2	Standard non polar	33892256
1,1-Dimethylbiguanide,3TMS,isomer #5	CN(C)C(=N)N(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2590.1	Standard polar	33892256
1,1-Dimethylbiguanide,3TMS,isomer #6	CN(C)C(=N)NC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1878.0	Semi standard non polar	33892256
1,1-Dimethylbiguanide,3TMS,isomer #6	CN(C)C(=N)NC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1626.8	Standard non polar	33892256
1,1-Dimethylbiguanide,3TMS,isomer #6	CN(C)C(=N)NC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2759.5	Standard polar	33892256
1,1-Dimethylbiguanide,3TMS,isomer #7	CN(C)C(=N[Si](C)(C)C)N(C(N)=N[Si](C)(C)C)[Si](C)(C)C	1780.1	Semi standard non polar	33892256
1,1-Dimethylbiguanide,3TMS,isomer #7	CN(C)C(=N[Si](C)(C)C)N(C(N)=N[Si](C)(C)C)[Si](C)(C)C	1526.7	Standard non polar	33892256
1,1-Dimethylbiguanide,3TMS,isomer #7	CN(C)C(=N[Si](C)(C)C)N(C(N)=N[Si](C)(C)C)[Si](C)(C)C	2708.2	Standard polar	33892256
1,1-Dimethylbiguanide,4TMS,isomer #1	CN(C)C(=N[Si](C)(C)C)N(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	1802.8	Semi standard non polar	33892256
1,1-Dimethylbiguanide,4TMS,isomer #1	CN(C)C(=N[Si](C)(C)C)N(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	1565.8	Standard non polar	33892256
1,1-Dimethylbiguanide,4TMS,isomer #1	CN(C)C(=N[Si](C)(C)C)N(C(=N[Si](C)(C)C)N[Si](C)(C)C)[Si](C)(C)C	2368.3	Standard polar	33892256
1,1-Dimethylbiguanide,4TMS,isomer #2	CN(C)C(=N[Si](C)(C)C)N(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1799.4	Semi standard non polar	33892256
1,1-Dimethylbiguanide,4TMS,isomer #2	CN(C)C(=N[Si](C)(C)C)N(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1830.6	Standard non polar	33892256
1,1-Dimethylbiguanide,4TMS,isomer #2	CN(C)C(=N[Si](C)(C)C)N(C(=N)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2372.0	Standard polar	33892256
1,1-Dimethylbiguanide,4TMS,isomer #3	CN(C)C(=N[Si](C)(C)C)NC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1841.6	Semi standard non polar	33892256
1,1-Dimethylbiguanide,4TMS,isomer #3	CN(C)C(=N[Si](C)(C)C)NC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	1563.7	Standard non polar	33892256
1,1-Dimethylbiguanide,4TMS,isomer #3	CN(C)C(=N[Si](C)(C)C)NC(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C	2605.9	Standard polar	33892256
1,1-Dimethylbiguanide,4TMS,isomer #4	CN(C)C(=N)N(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1849.8	Semi standard non polar	33892256
1,1-Dimethylbiguanide,4TMS,isomer #4	CN(C)C(=N)N(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1834.4	Standard non polar	33892256
1,1-Dimethylbiguanide,4TMS,isomer #4	CN(C)C(=N)N(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2290.1	Standard polar	33892256
1,1-Dimethylbiguanide,5TMS,isomer #1	CN(C)C(=N[Si](C)(C)C)N(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1907.3	Semi standard non polar	33892256
1,1-Dimethylbiguanide,5TMS,isomer #1	CN(C)C(=N[Si](C)(C)C)N(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	1729.1	Standard non polar	33892256
1,1-Dimethylbiguanide,5TMS,isomer #1	CN(C)C(=N[Si](C)(C)C)N(C(=N[Si](C)(C)C)N([Si](C)(C)C)[Si](C)(C)C)[Si](C)(C)C	2090.3	Standard polar	33892256
1,1-Dimethylbiguanide,1TBDMS,isomer #1	CN(C)C(=N)NC(=N)N[Si](C)(C)C(C)(C)C	2104.5	Semi standard non polar	33892256
1,1-Dimethylbiguanide,1TBDMS,isomer #1	CN(C)C(=N)NC(=N)N[Si](C)(C)C(C)(C)C	1715.0	Standard non polar	33892256
1,1-Dimethylbiguanide,1TBDMS,isomer #1	CN(C)C(=N)NC(=N)N[Si](C)(C)C(C)(C)C	3405.8	Standard polar	33892256
1,1-Dimethylbiguanide,1TBDMS,isomer #2	CN(C)C(=N[Si](C)(C)C(C)(C)C)NC(=N)N	1998.5	Semi standard non polar	33892256
1,1-Dimethylbiguanide,1TBDMS,isomer #2	CN(C)C(=N[Si](C)(C)C(C)(C)C)NC(=N)N	1632.9	Standard non polar	33892256
1,1-Dimethylbiguanide,1TBDMS,isomer #2	CN(C)C(=N[Si](C)(C)C(C)(C)C)NC(=N)N	3402.6	Standard polar	33892256
1,1-Dimethylbiguanide,1TBDMS,isomer #3	CN(C)C(=N)N(C(=N)N)[Si](C)(C)C(C)(C)C	1965.9	Semi standard non polar	33892256
1,1-Dimethylbiguanide,1TBDMS,isomer #3	CN(C)C(=N)N(C(=N)N)[Si](C)(C)C(C)(C)C	1737.0	Standard non polar	33892256
1,1-Dimethylbiguanide,1TBDMS,isomer #3	CN(C)C(=N)N(C(=N)N)[Si](C)(C)C(C)(C)C	3178.6	Standard polar	33892256
1,1-Dimethylbiguanide,1TBDMS,isomer #4	CN(C)C(=N)NC(N)=N[Si](C)(C)C(C)(C)C	2009.1	Semi standard non polar	33892256
1,1-Dimethylbiguanide,1TBDMS,isomer #4	CN(C)C(=N)NC(N)=N[Si](C)(C)C(C)(C)C	1741.5	Standard non polar	33892256
1,1-Dimethylbiguanide,1TBDMS,isomer #4	CN(C)C(=N)NC(N)=N[Si](C)(C)C(C)(C)C	3226.0	Standard polar	33892256
1,1-Dimethylbiguanide,2TBDMS,isomer #1	CN(C)C(=N[Si](C)(C)C(C)(C)C)NC(=N)N[Si](C)(C)C(C)(C)C	2300.8	Semi standard non polar	33892256
1,1-Dimethylbiguanide,2TBDMS,isomer #1	CN(C)C(=N[Si](C)(C)C(C)(C)C)NC(=N)N[Si](C)(C)C(C)(C)C	1940.3	Standard non polar	33892256
1,1-Dimethylbiguanide,2TBDMS,isomer #1	CN(C)C(=N[Si](C)(C)C(C)(C)C)NC(=N)N[Si](C)(C)C(C)(C)C	2940.1	Standard polar	33892256
1,1-Dimethylbiguanide,2TBDMS,isomer #2	CN(C)C(=N)N(C(=N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2204.6	Semi standard non polar	33892256
1,1-Dimethylbiguanide,2TBDMS,isomer #2	CN(C)C(=N)N(C(=N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2093.9	Standard non polar	33892256
1,1-Dimethylbiguanide,2TBDMS,isomer #2	CN(C)C(=N)N(C(=N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2793.1	Standard polar	33892256
1,1-Dimethylbiguanide,2TBDMS,isomer #3	CN(C)C(=N)NC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2254.4	Semi standard non polar	33892256
1,1-Dimethylbiguanide,2TBDMS,isomer #3	CN(C)C(=N)NC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	1896.7	Standard non polar	33892256
1,1-Dimethylbiguanide,2TBDMS,isomer #3	CN(C)C(=N)NC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2941.2	Standard polar	33892256
1,1-Dimethylbiguanide,2TBDMS,isomer #4	CN(C)C(=N)NC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2236.5	Semi standard non polar	33892256
1,1-Dimethylbiguanide,2TBDMS,isomer #4	CN(C)C(=N)NC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2051.3	Standard non polar	33892256
1,1-Dimethylbiguanide,2TBDMS,isomer #4	CN(C)C(=N)NC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2998.9	Standard polar	33892256
1,1-Dimethylbiguanide,2TBDMS,isomer #5	CN(C)C(=N[Si](C)(C)C(C)(C)C)N(C(=N)N)[Si](C)(C)C(C)(C)C	2121.9	Semi standard non polar	33892256
1,1-Dimethylbiguanide,2TBDMS,isomer #5	CN(C)C(=N[Si](C)(C)C(C)(C)C)N(C(=N)N)[Si](C)(C)C(C)(C)C	1985.9	Standard non polar	33892256
1,1-Dimethylbiguanide,2TBDMS,isomer #5	CN(C)C(=N[Si](C)(C)C(C)(C)C)N(C(=N)N)[Si](C)(C)C(C)(C)C	2893.1	Standard polar	33892256
1,1-Dimethylbiguanide,2TBDMS,isomer #6	CN(C)C(=N[Si](C)(C)C(C)(C)C)NC(N)=N[Si](C)(C)C(C)(C)C	2202.2	Semi standard non polar	33892256
1,1-Dimethylbiguanide,2TBDMS,isomer #6	CN(C)C(=N[Si](C)(C)C(C)(C)C)NC(N)=N[Si](C)(C)C(C)(C)C	1785.5	Standard non polar	33892256
1,1-Dimethylbiguanide,2TBDMS,isomer #6	CN(C)C(=N[Si](C)(C)C(C)(C)C)NC(N)=N[Si](C)(C)C(C)(C)C	3027.6	Standard polar	33892256
1,1-Dimethylbiguanide,2TBDMS,isomer #7	CN(C)C(=N)N(C(N)=N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2144.2	Semi standard non polar	33892256
1,1-Dimethylbiguanide,2TBDMS,isomer #7	CN(C)C(=N)N(C(N)=N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2050.5	Standard non polar	33892256
1,1-Dimethylbiguanide,2TBDMS,isomer #7	CN(C)C(=N)N(C(N)=N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2900.0	Standard polar	33892256
1,1-Dimethylbiguanide,3TBDMS,isomer #1	CN(C)C(=N[Si](C)(C)C(C)(C)C)N(C(=N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2370.6	Semi standard non polar	33892256
1,1-Dimethylbiguanide,3TBDMS,isomer #1	CN(C)C(=N[Si](C)(C)C(C)(C)C)N(C(=N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2276.5	Standard non polar	33892256
1,1-Dimethylbiguanide,3TBDMS,isomer #1	CN(C)C(=N[Si](C)(C)C(C)(C)C)N(C(=N)N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2677.9	Standard polar	33892256
1,1-Dimethylbiguanide,3TBDMS,isomer #2	CN(C)C(=N[Si](C)(C)C(C)(C)C)NC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2427.0	Semi standard non polar	33892256
1,1-Dimethylbiguanide,3TBDMS,isomer #2	CN(C)C(=N[Si](C)(C)C(C)(C)C)NC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	1950.0	Standard non polar	33892256
1,1-Dimethylbiguanide,3TBDMS,isomer #2	CN(C)C(=N[Si](C)(C)C(C)(C)C)NC(=N[Si](C)(C)C(C)(C)C)N[Si](C)(C)C(C)(C)C	2843.1	Standard polar	33892256
1,1-Dimethylbiguanide,3TBDMS,isomer #3	CN(C)C(=N[Si](C)(C)C(C)(C)C)NC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2448.4	Semi standard non polar	33892256
1,1-Dimethylbiguanide,3TBDMS,isomer #3	CN(C)C(=N[Si](C)(C)C(C)(C)C)NC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2298.8	Standard non polar	33892256
1,1-Dimethylbiguanide,3TBDMS,isomer #3	CN(C)C(=N[Si](C)(C)C(C)(C)C)NC(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2819.3	Standard polar	33892256
1,1-Dimethylbiguanide,3TBDMS,isomer #4	CN(C)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	2366.2	Semi standard non polar	33892256
1,1-Dimethylbiguanide,3TBDMS,isomer #4	CN(C)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	2270.7	Standard non polar	33892256
1,1-Dimethylbiguanide,3TBDMS,isomer #4	CN(C)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	2665.3	Standard polar	33892256
1,1-Dimethylbiguanide,3TBDMS,isomer #5	CN(C)C(=N)N(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2363.6	Semi standard non polar	33892256
1,1-Dimethylbiguanide,3TBDMS,isomer #5	CN(C)C(=N)N(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2433.5	Standard non polar	33892256
1,1-Dimethylbiguanide,3TBDMS,isomer #5	CN(C)C(=N)N(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2695.8	Standard polar	33892256
1,1-Dimethylbiguanide,3TBDMS,isomer #6	CN(C)C(=N)NC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2425.8	Semi standard non polar	33892256
1,1-Dimethylbiguanide,3TBDMS,isomer #6	CN(C)C(=N)NC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2232.2	Standard non polar	33892256
1,1-Dimethylbiguanide,3TBDMS,isomer #6	CN(C)C(=N)NC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2783.2	Standard polar	33892256
1,1-Dimethylbiguanide,3TBDMS,isomer #7	CN(C)C(=N[Si](C)(C)C(C)(C)C)N(C(N)=N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2333.3	Semi standard non polar	33892256
1,1-Dimethylbiguanide,3TBDMS,isomer #7	CN(C)C(=N[Si](C)(C)C(C)(C)C)N(C(N)=N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2080.4	Standard non polar	33892256
1,1-Dimethylbiguanide,3TBDMS,isomer #7	CN(C)C(=N[Si](C)(C)C(C)(C)C)N(C(N)=N[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2870.4	Standard polar	33892256
1,1-Dimethylbiguanide,4TBDMS,isomer #1	CN(C)C(=N[Si](C)(C)C(C)(C)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	2531.1	Semi standard non polar	33892256
1,1-Dimethylbiguanide,4TBDMS,isomer #1	CN(C)C(=N[Si](C)(C)C(C)(C)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	2259.9	Standard non polar	33892256
1,1-Dimethylbiguanide,4TBDMS,isomer #1	CN(C)C(=N[Si](C)(C)C(C)(C)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	2591.8	Standard polar	33892256
1,1-Dimethylbiguanide,4TBDMS,isomer #2	CN(C)C(=N[Si](C)(C)C(C)(C)C)N(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2564.8	Semi standard non polar	33892256
1,1-Dimethylbiguanide,4TBDMS,isomer #2	CN(C)C(=N[Si](C)(C)C(C)(C)C)N(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2591.9	Standard non polar	33892256
1,1-Dimethylbiguanide,4TBDMS,isomer #2	CN(C)C(=N[Si](C)(C)C(C)(C)C)N(C(=N)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2617.3	Standard polar	33892256
1,1-Dimethylbiguanide,4TBDMS,isomer #3	CN(C)C(=N[Si](C)(C)C(C)(C)C)NC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2591.7	Semi standard non polar	33892256
1,1-Dimethylbiguanide,4TBDMS,isomer #3	CN(C)C(=N[Si](C)(C)C(C)(C)C)NC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2285.3	Standard non polar	33892256
1,1-Dimethylbiguanide,4TBDMS,isomer #3	CN(C)C(=N[Si](C)(C)C(C)(C)C)NC(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C	2739.3	Standard polar	33892256
1,1-Dimethylbiguanide,4TBDMS,isomer #4	CN(C)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)[Si](C)(C)C(C)(C)C	2577.3	Semi standard non polar	33892256
1,1-Dimethylbiguanide,4TBDMS,isomer #4	CN(C)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)[Si](C)(C)C(C)(C)C	2593.7	Standard non polar	33892256
1,1-Dimethylbiguanide,4TBDMS,isomer #4	CN(C)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)[Si](C)(C)C(C)(C)C	2567.7	Standard polar	33892256
1,1-Dimethylbiguanide,5TBDMS,isomer #1	CN(C)C(=N[Si](C)(C)C(C)(C)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)[Si](C)(C)C(C)(C)C	2787.1	Semi standard non polar	33892256
1,1-Dimethylbiguanide,5TBDMS,isomer #1	CN(C)C(=N[Si](C)(C)C(C)(C)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)[Si](C)(C)C(C)(C)C	2665.1	Standard non polar	33892256
1,1-Dimethylbiguanide,5TBDMS,isomer #1	CN(C)C(=N[Si](C)(C)C(C)(C)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)[Si](C)(C)C(C)(C)C	2502.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1,1-Dimethylbiguanide GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9100000000-4cf43a0a5a8d4db19a46	2017-08-28	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,1-Dimethylbiguanide 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 - 1,1-Dimethylbiguanide Quattro_QQQ 10V, Positive-QTOF (Annotated)	splash10-001i-0900000000-9046e2aa0408a0396007	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,1-Dimethylbiguanide Quattro_QQQ 25V, Positive-QTOF (Annotated)	splash10-01qi-9700000000-a6b98d87cc840a082179	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,1-Dimethylbiguanide Quattro_QQQ 40V, Positive-QTOF (Annotated)	splash10-00dr-9000000000-8e80f301bad045540477	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,1-Dimethylbiguanide LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positive-QTOF	splash10-001i-0900000000-bd8aed328c944acd1270	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,1-Dimethylbiguanide LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positive-QTOF	splash10-03l9-9300000000-3d585674ffe84238e5bf	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,1-Dimethylbiguanide LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positive-QTOF	splash10-00di-9000000000-ee68820579ebe4d31082	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,1-Dimethylbiguanide LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positive-QTOF	splash10-00di-9000000000-4312e7e5e1b0dd9ef936	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,1-Dimethylbiguanide LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positive-QTOF	splash10-00di-9000000000-053d63fe09a95fc1d544	2012-08-31	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,1-Dimethylbiguanide LC-ESI-QTOF , positive-QTOF	splash10-0229-9100000000-7fe999a9d1aaae3bbe53	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,1-Dimethylbiguanide LC-ESI-QTOF , positive-QTOF	splash10-001i-0900000000-c235cd5d0dda3f3c28d9	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,1-Dimethylbiguanide LC-ESI-QTOF , positive-QTOF	splash10-001i-0900000000-0fa445716bfc24131a75	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,1-Dimethylbiguanide LC-ESI-ITFT , positive-QTOF	splash10-001i-3900000000-dee37da326e6f0b2c56a	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,1-Dimethylbiguanide LC-ESI-ITFT , positive-QTOF	splash10-001i-0900000000-45bd1f8c6d2dc4f38944	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,1-Dimethylbiguanide LC-ESI-ITFT , positive-QTOF	splash10-001i-1900000000-38f3dedb5c19900cdefb	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,1-Dimethylbiguanide LC-ESI-ITFT , positive-QTOF	splash10-001i-7900000000-bf5d1092aa372c303d61	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,1-Dimethylbiguanide LC-ESI-ITFT , positive-QTOF	splash10-03l9-9300000000-06a99f0dff4b41a23cfa	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,1-Dimethylbiguanide LC-ESI-ITFT , positive-QTOF	splash10-022i-9100000000-811c9e7cf8b30b27c0f2	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,1-Dimethylbiguanide LC-ESI-ITFT , positive-QTOF	splash10-00di-9000000000-d34b9b3ab9eb78317eba	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - 1,1-Dimethylbiguanide LC-ESI-ITFT , positive-QTOF	splash10-001i-0900000000-4d53ac0f7dfaf860e784	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Dimethylbiguanide 10V, Positive-QTOF	splash10-001i-6900000000-03a99ea4f96636a6d5e2	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Dimethylbiguanide 20V, Positive-QTOF	splash10-0079-9000000000-24ee057ec9505ccf8d3d	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Dimethylbiguanide 40V, Positive-QTOF	splash10-0229-9000000000-bc7faff99aaa83f5e600	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Dimethylbiguanide 10V, Negative-QTOF	splash10-000i-9300000000-e145cf58ec0f6be503ab	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Dimethylbiguanide 20V, Negative-QTOF	splash10-000i-9100000000-0cc6d6ceac8192964ee4	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,1-Dimethylbiguanide 40V, Negative-QTOF	splash10-0006-9000000000-f47eab8fa0fd4177cfdd	2017-07-26	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Experimental 1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, experimental)	2012-12-05	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-29	Wishart Lab	View Spectrum
Experimental 2D NMR	[¹H, ¹³C]-HSQC NMR Spectrum (2D, 600 MHz, H₂O, experimental)	2012-12-05	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 (predicted from logP)

Biospecimen Locations

Blood
Feces
Urine

Tissue Locations

Erythrocyte
Liver
Skeletal Muscle

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details
Blood	Detected and Quantified	6.0 (0.0060-12.07) uM	Adult (>18 years old)	Both	Normal	15261814	details
Urine	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Normal	32966057	details

Abnormal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Feces	Detected but not Quantified	Not Quantified	Adult (>18 years old)	Both	Colorectal Cancer	27275383	details

Predicted Concentrations

Biospecimen	Value	Original age	Original sex	Original condition	Comments
Blood	0.000 umol/mmol creatinine	Adult (>18 years old)	Both	Normal	Predicted based on drug qualities

Associated Disorders and Diseases

Disease References

Colorectal cancer
Brown DG, Rao S, Weir TL, O'Malia J, Bazan M, Brown RJ, Ryan EP: Metabolomics and metabolic pathway networks from human colorectal cancers, adjacent mucosa, and stool. Cancer Metab. 2016 Jun 6;4:11. doi: 10.1186/s40170-016-0151-y. eCollection 2016. [PubMed:27275383 ]

Associated OMIM IDs

114500 (Colorectal cancer)

External Links

DrugBank ID

DB00331

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB022739

KNApSAcK ID

Not Available

Chemspider ID

3949

KEGG Compound ID

C07151

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Metformin

METLIN ID

6390

PubChem Compound

4091

PDB ID

Not Available

ChEBI ID

6801

Food Biomarker Ontology

Not Available

VMH ID

M02467

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Musi N, Hirshman MF, Nygren J, Svanfeldt M, Bavenholm P, Rooyackers O, Zhou G, Williamson JM, Ljunqvist O, Efendic S, Moller DE, Thorell A, Goodyear LJ: Metformin increases AMP-activated protein kinase activity in skeletal muscle of subjects with type 2 diabetes. Diabetes. 2002 Jul;51(7):2074-81. [PubMed:12086935 ]
Bridger T, MacDonald S, Baltzer F, Rodd C: Randomized placebo-controlled trial of metformin for adolescents with polycystic ovary syndrome. Arch Pediatr Adolesc Med. 2006 Mar;160(3):241-6. [PubMed:16520442 ]
Seale FG 4th, Robinson RD, Neal GS: Association of metformin and pregnancy in the polycystic ovary syndrome. A report of three cases. J Reprod Med. 2000 Jun;45(6):507-10. [PubMed:10900588 ]
Briggs GG, Ambrose PJ, Nageotte MP, Padilla G, Wan S: Excretion of metformin into breast milk and the effect on nursing infants. Obstet Gynecol. 2005 Jun;105(6):1437-41. [PubMed:15932841 ]
De Jager J, Kooy A, Lehert P, Bets D, Wulffele MG, Teerlink T, Scheffer PG, Schalkwijk CG, Donker AJ, Stehouwer CD: Effects of short-term treatment with metformin on markers of endothelial function and inflammatory activity in type 2 diabetes mellitus: a randomized, placebo-controlled trial. J Intern Med. 2005 Jan;257(1):100-9. [PubMed:15606381 ]
Mughal MA, Jan M, Maheri WM, Memon MY, Ali M: The effect of metformin on glycemic control, serum lipids and lipoproteins in diet alone and sulfonylurea-treated type 2 diabetic patients with sub-optimal metabolic control. J Pak Med Assoc. 2000 Nov;50(11):381-6. [PubMed:11126815 ]
Einhorn D, Rendell M, Rosenzweig J, Egan JW, Mathisen AL, Schneider RL: Pioglitazone hydrochloride in combination with metformin in the treatment of type 2 diabetes mellitus: a randomized, placebo-controlled study. The Pioglitazone 027 Study Group. Clin Ther. 2000 Dec;22(12):1395-409. [PubMed:11192132 ]
Robert F, Fendri S, Hary L, Lacroix C, Andrejak M, Lalau JD: Kinetics of plasma and erythrocyte metformin after acute administration in healthy subjects. Diabetes Metab. 2003 Jun;29(3):279-83. [PubMed:12909816 ]
Radziuk J, Pye S: Hepatic glucose uptake, gluconeogenesis and the regulation of glycogen synthesis. Diabetes Metab Res Rev. 2001 Jul-Aug;17(4):250-72. [PubMed:11544610 ]
Morin-Papunen LC, Vauhkonen I, Koivunen RM, Ruokonen A, Martikainen HK, Tapanainen JS: Endocrine and metabolic effects of metformin versus ethinyl estradiol-cyproterone acetate in obese women with polycystic ovary syndrome: a randomized study. J Clin Endocrinol Metab. 2000 Sep;85(9):3161-8. [PubMed:10999803 ]
Marathe PH, Wen Y, Norton J, Greene DS, Barbhaiya RH, Wilding IR: Effect of altered gastric emptying and gastrointestinal motility on metformin absorption. Br J Clin Pharmacol. 2000 Oct;50(4):325-32. [PubMed:11012555 ]
Gore DC, Wolf SE, Sanford A, Herndon DN, Wolfe RR: Influence of metformin on glucose intolerance and muscle catabolism following severe burn injury. Ann Surg. 2005 Feb;241(2):334-42. [PubMed:15650645 ]
Gillies PS, Dunn CJ: Pioglitazone. Drugs. 2000 Aug;60(2):333-43; discussion 344-5. [PubMed:10983737 ]
Hale TW, Kristensen JH, Hackett LP, Kohan R, Ilett KF: Transfer of metformin into human milk. Diabetologia. 2002 Nov;45(11):1509-14. Epub 2002 Sep 25. [PubMed:12436333 ]
Lalau JD, Lacroix C: Measurement of metformin concentration in erythrocytes: clinical implications. Diabetes Obes Metab. 2003 Mar;5(2):93-8. [PubMed:12630933 ]
Kouki T, Takasu N, Nakachi A, Tamanaha T, Komiya I, Tawata M: Low-dose metformin improves hyperglycaemia related to myotonic dystrophy. Diabet Med. 2005 Mar;22(3):346-7. [PubMed:15717887 ]
Magalhaes FO, Gouveia LM, Torquato MT, Paccola GM, Piccinato CE, Foss MC: Metformin increases blood flow and forearm glucose uptake in a group of non-obese type 2 diabetes patients. Horm Metab Res. 2006 Aug;38(8):513-7. [PubMed:16941277 ]
Gore DC, Herndon DN, Wolfe RR: Comparison of peripheral metabolic effects of insulin and metformin following severe burn injury. J Trauma. 2005 Aug;59(2):316-22; discussion 322-3. [PubMed:16294070 ]
Amador-Licona N, Guizar-Mendoza J, Vargas E, Sanchez-Camargo G, Zamora-Mata L: The short-term effect of a switch from glibenclamide to metformin on blood pressure and microalbuminuria in patients with type 2 diabetes mellitus. Arch Med Res. 2000 Nov-Dec;31(6):571-5. [PubMed:11257323 ]
Carter D, Howlett HC, Wiernsperger NF, Bailey C: Effects of metformin on bile salt transport by monolayers of human intestinal Caco-2 cells. Diabetes Obes Metab. 2002 Nov;4(6):424-7. [PubMed:12406042 ]

Showing metabocard for 1,1-Dimethylbiguanide (HMDB0001921)

MOL for HMDB0001921 (1,1-Dimethylbiguanide)

3D MOL for HMDB0001921 (1,1-Dimethylbiguanide)

3D SDF for HMDB0001921 (1,1-Dimethylbiguanide)

3D-SDF for HMDB0001921 (1,1-Dimethylbiguanide)

PDB for HMDB0001921 (1,1-Dimethylbiguanide)

3D PDB for HMDB0001921 (1,1-Dimethylbiguanide)

SMILES for HMDB0001921 (1,1-Dimethylbiguanide)

INCHI for HMDB0001921 (1,1-Dimethylbiguanide)

Structure for HMDB0001921 (1,1-Dimethylbiguanide)

3D Structure for HMDB0001921 (1,1-Dimethylbiguanide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra