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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-13 11:48:08 UTC

Update Date

2023-02-21 17:29:02 UTC

HMDB ID

HMDB0041922

Secondary Accession Numbers

HMDB41922

Metabolite Identification

Common Name

Melamine

Description

Melamine is an organic base and a trimer of cyanamide, with a 1,3,5-triazine skeleton. Like cyanamide, it contains 66% nitrogen by mass and, if mixed with resins, has fire retardant properties due to its release of nitrogen gas when burned or charred, and has several other industrial uses. Melamine is also a metabolite of cyromazine, a pesticide. It is formed in the body of mammals who have ingested cyromazine. It has been reported that cyromazine can also be converted to melamine in plants. Melamine is combined with formaldehyde to produce melamine resin, a very durable thermosetting plastic used in Formica, and melamine foam, a polymeric cleaning product. The end products include countertops, dry erase boards, fabrics, glues, housewares, dinnerware, cooking spoons, guitar saddles, guitar nuts, acoustic foam paneling, and flame retardants. Melamine is one of the major components in Pigment Yellow 150, a colorant in inks and plastics. Melamine is sometimes illegally added to food products in order to increase the apparent protein content. Standard tests, such as the Kjeldahl and Dumas tests, estimate protein levels by measuring the nitrogen content, so they can be misled by adding nitrogen-rich compounds such as melamine.There is an instrument (SPRINT) developed by the company CEM Corp that allows the determination of protein content directly in some applications; this cannot be fooled by adding melamine in the sample. Ultrasound-assisted extractive electrospray ionization mass spectrometry (EESI-MS) has been developed at ETH Zurich (Switzerland) by Zhu et al., (2008) for a rapid detection of melamine in untreated food samples. Ultrasounds are used to nebulize the melamine-containing liquids into a fine spray. The spray is then ionised by extractive electrospray ionisation (EESI) and analysed using tandem mass spectrometry (MS/MS). An analysis requires 30 seconds per sample. The limit of detection of melamine is a few nanograms of melamine per gram of milk. Crystallization and washing of melamine generates a considerable amount of waste water, which is a pollutant if discharged directly into the environment. The waste water may be concentrated into a solid (1.5-5% of the weight) for easier disposal. The solid may contain approximately 70% melamine, 23% oxytriazines (ammeline, ammelide, and cyanuric acid), 0.7% polycondensates (melem, melam, and melon). In the Eurotecnica process, however, there is no solid waste and the contaminants are decomposed to ammonia and carbon dioxide and sent as off gas to the upstream urea plant; accordingly, the waste water can be recycled to the melamine plant itself or used as clean cooling water make-up. Melamine also enters the fabrication of melamine poly-sulfonate used as superplasticizer for making high-resistance concrete. Sulfonated melamine formaldehyde (SMF) is a polymer used as cement admixture to reduce the water content in concrete while increasing the fluidity and the workability of the mix during its handling and pouring. It results in concrete with a lower porosity and a higher mechanical strength, exhibiting an improved resistance to aggressive environments and a longer life-time.

Structure

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

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,3,5-Triazine-2,4,6-triamine	ChEBI
2,4,6-Triamino-1,3,5-triazine	ChEBI
2,4,6-Triamino-S-triazine	ChEBI
Cyanuramide	ChEBI
Cyanuric triamide	ChEBI
Cyanurotriamide	ChEBI
Cyanurotriamine	ChEBI
S-Triazinetriamine	ChEBI
Sym-triaminotriazine	ChEBI
Triaminotriazine	ChEBI
1,3, 5-Triazine-2,4,6-triamine	HMDB
1,3,5-Triazine-2,4,6(1H,3H,5H)-triimine	HMDB
1,3,5-Triazine-2,4,6-triamine (acd/name 4.0)	HMDB
2,4, 6-Triamino-1,3,5-triazine	HMDB
2,4,6-Triaminotriazine	HMDB
2,4,6-Tris(1-aziridinyl)-S-triazine	HMDB
4,6-Diamino-1,2-dihydro-2-imino-S-triazine	HMDB
ADK stab ZS 27	HMDB
Aero	HMDB
Cyanurtriamide	HMDB
Cymel	HMDB
DG 002 (Amine)	HMDB
Hicophor PR	HMDB
Isomelamine	HMDB
Mark ZS 27	HMDB
Pluragard	HMDB
Pluragard C 133	HMDB
Spinflam ML 94m	HMDB
Teoharn	HMDB
Theoharn	HMDB
Triethylenemelamine	HMDB
Trisaziridinyltriazine	HMDB
Virset 656-4	HMDB
Yukamelamine	HMDB
Melamine sulfate (1:1)	HMDB
Melamine sulfate (1:2)	HMDB
Melamine sulfate (2:1), dihydrate	HMDB
Melamine sulfate (4:1), tetrahydrate	HMDB
Melamine oxalate (1:1)	HMDB
Melamine phosphate	HMDB
Melamine sulfite (1:1)	HMDB
Melamine sulfite (2:1), tetrahydrate	HMDB
Melaminium citrate	HMDB
Melamine bis(oxymethyl)phosphonic acid salt	HMDB
Melamine sulfite (2:1), dihydrate	HMDB
Melaminium acetate acetic acid solvate	HMDB

Chemical Formula

C₃H₆N₆

Average Molecular Weight

126.1199

Monoisotopic Molecular Weight

126.065394222

IUPAC Name

1,3,5-triazinane-2,4,6-triimine

Traditional Name

melamine

CAS Registry Number

108-78-1

SMILES

N=C1NC(=N)NC(=N)N1

InChI Identifier

InChI=1S/C3H6N6/c4-1-7-2(5)9-3(6)8-1/h(H6,4,5,6,7,8,9)

InChI Key

JDSHMPZPIAZGSV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1,3,5-triazines. 1,3,5-Triazines are compounds containing a triazine ring, which is a heterocyclic ring, similar to the six-member benzene ring but with three carbons replaced by nitrogen atoms, at ring positions 1, 3, and 5.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Triazines

Sub Class

1,3,5-triazines

Direct Parent

1,3,5-triazines

Alternative Parents

Substituents

1,3,5-triazine
Heteroaromatic compound
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

triamino-1,3,5-triazine (CHEBI:27915 )
<i>s</i>-triazine (CPD-7398 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Cytoplasm (HMDB: HMDB0041922)
Extracellular (HMDB: HMDB0041922)

Source

Exogenous

Exogenous (HMDB: HMDB0041922)

Process

Not Available

Role

Biological role

Xenobiotic metabolite (HMDB: HMDB0041922)

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	345 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	3.24 mg/mL at 20 °C	Not Available
LogP	-1.37	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.62 g/L	ALOGPS
logP	-1.9	ALOGPS
logP	-0.66	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	4.11	ChemAxon
pKa (Strongest Basic)	23.07	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	107.64 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	62.14 m³·mol⁻¹	ChemAxon
Polarizability	11.24 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]+	127.012	31661259
DarkChem	[M-H]-	125.702	31661259
DeepCCS	[M+H]+	133.158	30932474
DeepCCS	[M-H]-	130.707	30932474
DeepCCS	[M-2H]-	167.17	30932474
DeepCCS	[M+Na]+	142.164	30932474
AllCCS	[M+H]+	131.3	32859911
AllCCS	[M+H-H2O]+	126.7	32859911
AllCCS	[M+NH4]+	135.6	32859911
AllCCS	[M+Na]+	136.8	32859911
AllCCS	[M-H]-	120.2	32859911
AllCCS	[M+Na-2H]-	122.5	32859911
AllCCS	[M+HCOO]-	125.1	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	0.45 minutes	32390414
Predicted by Siyang on May 30, 2022	9.7578 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.06 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	656.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	393.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	42.5 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	268.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	193.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	306.5 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	258.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	813.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	625.0 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	44.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	748.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	236.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	321.4 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	679.6 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	523.0 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	452.7 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Melamine	N=C1NC(=N)NC(=N)N1	3553.8	Standard polar	33892256
Melamine	N=C1NC(=N)NC(=N)N1	1784.2	Standard non polar	33892256
Melamine	N=C1NC(=N)NC(=N)N1	1965.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Melamine,1TMS,isomer #1	C[Si](C)(C)N=C1[NH]C(=N)[NH]C(=N)[NH]1	1765.0	Semi standard non polar	33892256
Melamine,1TMS,isomer #1	C[Si](C)(C)N=C1[NH]C(=N)[NH]C(=N)[NH]1	1725.2	Standard non polar	33892256
Melamine,1TMS,isomer #2	C[Si](C)(C)N1C(=N)[NH]C(=N)[NH]C1=N	1849.9	Semi standard non polar	33892256
Melamine,1TMS,isomer #2	C[Si](C)(C)N1C(=N)[NH]C(=N)[NH]C1=N	1735.3	Standard non polar	33892256
Melamine,2TMS,isomer #1	C[Si](C)(C)N=C1[NH]C(=N)[NH]C(=N)N1[Si](C)(C)C	1766.8	Semi standard non polar	33892256
Melamine,2TMS,isomer #1	C[Si](C)(C)N=C1[NH]C(=N)[NH]C(=N)N1[Si](C)(C)C	1809.8	Standard non polar	33892256
Melamine,2TMS,isomer #2	C[Si](C)(C)N=C1[NH]C(=N)[NH]C(=N[Si](C)(C)C)[NH]1	1635.1	Semi standard non polar	33892256
Melamine,2TMS,isomer #2	C[Si](C)(C)N=C1[NH]C(=N)[NH]C(=N[Si](C)(C)C)[NH]1	1880.5	Standard non polar	33892256
Melamine,2TMS,isomer #3	C[Si](C)(C)N=C1[NH]C(=N)N([Si](C)(C)C)C(=N)[NH]1	1718.9	Semi standard non polar	33892256
Melamine,2TMS,isomer #3	C[Si](C)(C)N=C1[NH]C(=N)N([Si](C)(C)C)C(=N)[NH]1	1838.7	Standard non polar	33892256
Melamine,2TMS,isomer #4	C[Si](C)(C)N1C(=N)[NH]C(=N)N([Si](C)(C)C)C1=N	1805.6	Semi standard non polar	33892256
Melamine,2TMS,isomer #4	C[Si](C)(C)N1C(=N)[NH]C(=N)N([Si](C)(C)C)C1=N	1813.1	Standard non polar	33892256
Melamine,3TMS,isomer #1	C[Si](C)(C)N=C1N([Si](C)(C)C)C(=N)[NH]C(=N)N1[Si](C)(C)C	1872.6	Semi standard non polar	33892256
Melamine,3TMS,isomer #1	C[Si](C)(C)N=C1N([Si](C)(C)C)C(=N)[NH]C(=N)N1[Si](C)(C)C	1865.4	Standard non polar	33892256
Melamine,3TMS,isomer #2	C[Si](C)(C)N=C1[NH]C(=N)N([Si](C)(C)C)C(=N[Si](C)(C)C)[NH]1	1637.2	Semi standard non polar	33892256
Melamine,3TMS,isomer #2	C[Si](C)(C)N=C1[NH]C(=N)N([Si](C)(C)C)C(=N[Si](C)(C)C)[NH]1	1925.9	Standard non polar	33892256
Melamine,3TMS,isomer #3	C[Si](C)(C)N=C1[NH]C(=N)N([Si](C)(C)C)C(=N)N1[Si](C)(C)C	1804.0	Semi standard non polar	33892256
Melamine,3TMS,isomer #3	C[Si](C)(C)N=C1[NH]C(=N)N([Si](C)(C)C)C(=N)N1[Si](C)(C)C	1893.7	Standard non polar	33892256
Melamine,3TMS,isomer #4	C[Si](C)(C)N=C1[NH]C(=N)[NH]C(=N[Si](C)(C)C)N1[Si](C)(C)C	1684.6	Semi standard non polar	33892256
Melamine,3TMS,isomer #4	C[Si](C)(C)N=C1[NH]C(=N)[NH]C(=N[Si](C)(C)C)N1[Si](C)(C)C	1887.3	Standard non polar	33892256
Melamine,3TMS,isomer #5	C[Si](C)(C)N=C1[NH]C(=N[Si](C)(C)C)[NH]C(=N[Si](C)(C)C)[NH]1	1604.9	Semi standard non polar	33892256
Melamine,3TMS,isomer #5	C[Si](C)(C)N=C1[NH]C(=N[Si](C)(C)C)[NH]C(=N[Si](C)(C)C)[NH]1	1961.1	Standard non polar	33892256
Melamine,3TMS,isomer #6	C[Si](C)(C)N1C(=N)N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C1=N	1878.0	Semi standard non polar	33892256
Melamine,3TMS,isomer #6	C[Si](C)(C)N1C(=N)N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C1=N	1908.7	Standard non polar	33892256
Melamine,4TMS,isomer #1	C[Si](C)(C)N=C1[NH]C(=N)N([Si](C)(C)C)C(=N[Si](C)(C)C)N1[Si](C)(C)C	1790.5	Semi standard non polar	33892256
Melamine,4TMS,isomer #1	C[Si](C)(C)N=C1[NH]C(=N)N([Si](C)(C)C)C(=N[Si](C)(C)C)N1[Si](C)(C)C	1900.4	Standard non polar	33892256
Melamine,4TMS,isomer #2	C[Si](C)(C)N=C1N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C(=N)N1[Si](C)(C)C	1921.4	Semi standard non polar	33892256
Melamine,4TMS,isomer #2	C[Si](C)(C)N=C1N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C(=N)N1[Si](C)(C)C	1986.1	Standard non polar	33892256
Melamine,4TMS,isomer #3	C[Si](C)(C)N=C1[NH]C(=N[Si](C)(C)C)N([Si](C)(C)C)C(=N)N1[Si](C)(C)C	1794.4	Semi standard non polar	33892256
Melamine,4TMS,isomer #3	C[Si](C)(C)N=C1[NH]C(=N[Si](C)(C)C)N([Si](C)(C)C)C(=N)N1[Si](C)(C)C	1948.6	Standard non polar	33892256
Melamine,4TMS,isomer #4	C[Si](C)(C)N=C1[NH]C(=N[Si](C)(C)C)N([Si](C)(C)C)C(=N[Si](C)(C)C)[NH]1	1708.2	Semi standard non polar	33892256
Melamine,4TMS,isomer #4	C[Si](C)(C)N=C1[NH]C(=N[Si](C)(C)C)N([Si](C)(C)C)C(=N[Si](C)(C)C)[NH]1	1921.0	Standard non polar	33892256
Melamine,5TMS,isomer #1	C[Si](C)(C)N=C1N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C(=N[Si](C)(C)C)N1[Si](C)(C)C	1945.6	Semi standard non polar	33892256
Melamine,5TMS,isomer #1	C[Si](C)(C)N=C1N([Si](C)(C)C)C(=N)N([Si](C)(C)C)C(=N[Si](C)(C)C)N1[Si](C)(C)C	2026.8	Standard non polar	33892256
Melamine,5TMS,isomer #2	C[Si](C)(C)N=C1[NH]C(=N[Si](C)(C)C)N([Si](C)(C)C)C(=N[Si](C)(C)C)N1[Si](C)(C)C	1884.8	Semi standard non polar	33892256
Melamine,5TMS,isomer #2	C[Si](C)(C)N=C1[NH]C(=N[Si](C)(C)C)N([Si](C)(C)C)C(=N[Si](C)(C)C)N1[Si](C)(C)C	1957.4	Standard non polar	33892256
Melamine,6TMS,isomer #1	C[Si](C)(C)N=C1N([Si](C)(C)C)C(=N[Si](C)(C)C)N([Si](C)(C)C)C(=N[Si](C)(C)C)N1[Si](C)(C)C	2107.4	Semi standard non polar	33892256
Melamine,6TMS,isomer #1	C[Si](C)(C)N=C1N([Si](C)(C)C)C(=N[Si](C)(C)C)N([Si](C)(C)C)C(=N[Si](C)(C)C)N1[Si](C)(C)C	2023.9	Standard non polar	33892256
Melamine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C1[NH]C(=N)[NH]C(=N)[NH]1	2022.2	Semi standard non polar	33892256
Melamine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C1[NH]C(=N)[NH]C(=N)[NH]1	1927.5	Standard non polar	33892256
Melamine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C(=N)[NH]C(=N)[NH]C1=N	2053.2	Semi standard non polar	33892256
Melamine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1C(=N)[NH]C(=N)[NH]C1=N	1870.0	Standard non polar	33892256
Melamine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C1[NH]C(=N)[NH]C(=N)N1[Si](C)(C)C(C)(C)C	2248.5	Semi standard non polar	33892256
Melamine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C1[NH]C(=N)[NH]C(=N)N1[Si](C)(C)C(C)(C)C	2202.0	Standard non polar	33892256
Melamine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C1[NH]C(=N)[NH]C(=N[Si](C)(C)C(C)(C)C)[NH]1	2103.5	Semi standard non polar	33892256
Melamine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C1[NH]C(=N)[NH]C(=N[Si](C)(C)C(C)(C)C)[NH]1	2267.1	Standard non polar	33892256
Melamine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C1[NH]C(=N)N([Si](C)(C)C(C)(C)C)C(=N)[NH]1	2183.3	Semi standard non polar	33892256
Melamine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C1[NH]C(=N)N([Si](C)(C)C(C)(C)C)C(=N)[NH]1	2212.2	Standard non polar	33892256
Melamine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C(=N)[NH]C(=N)N([Si](C)(C)C(C)(C)C)C1=N	2290.5	Semi standard non polar	33892256
Melamine,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C(=N)[NH]C(=N)N([Si](C)(C)C(C)(C)C)C1=N	2202.1	Standard non polar	33892256
Melamine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C1N([Si](C)(C)C(C)(C)C)C(=N)[NH]C(=N)N1[Si](C)(C)C(C)(C)C	2458.2	Semi standard non polar	33892256
Melamine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C1N([Si](C)(C)C(C)(C)C)C(=N)[NH]C(=N)N1[Si](C)(C)C(C)(C)C	2492.4	Standard non polar	33892256
Melamine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C1[NH]C(=N)N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)[NH]1	2282.4	Semi standard non polar	33892256
Melamine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C1[NH]C(=N)N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)[NH]1	2512.6	Standard non polar	33892256
Melamine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C1[NH]C(=N)N([Si](C)(C)C(C)(C)C)C(=N)N1[Si](C)(C)C(C)(C)C	2445.2	Semi standard non polar	33892256
Melamine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C1[NH]C(=N)N([Si](C)(C)C(C)(C)C)C(=N)N1[Si](C)(C)C(C)(C)C	2507.4	Standard non polar	33892256
Melamine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C1[NH]C(=N)[NH]C(=N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	2336.2	Semi standard non polar	33892256
Melamine,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C1[NH]C(=N)[NH]C(=N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	2524.4	Standard non polar	33892256
Melamine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C1[NH]C(=N[Si](C)(C)C(C)(C)C)[NH]C(=N[Si](C)(C)C(C)(C)C)[NH]1	2193.1	Semi standard non polar	33892256
Melamine,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N=C1[NH]C(=N[Si](C)(C)C(C)(C)C)[NH]C(=N[Si](C)(C)C(C)(C)C)[NH]1	2454.5	Standard non polar	33892256
Melamine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N1C(=N)N([Si](C)(C)C(C)(C)C)C(=N)N([Si](C)(C)C(C)(C)C)C1=N	2565.2	Semi standard non polar	33892256
Melamine,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N1C(=N)N([Si](C)(C)C(C)(C)C)C(=N)N([Si](C)(C)C(C)(C)C)C1=N	2533.6	Standard non polar	33892256
Melamine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C1[NH]C(=N)N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	2596.4	Semi standard non polar	33892256
Melamine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C1[NH]C(=N)N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	2692.8	Standard non polar	33892256
Melamine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C1N([Si](C)(C)C(C)(C)C)C(=N)N([Si](C)(C)C(C)(C)C)C(=N)N1[Si](C)(C)C(C)(C)C	2733.9	Semi standard non polar	33892256
Melamine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C1N([Si](C)(C)C(C)(C)C)C(=N)N([Si](C)(C)C(C)(C)C)C(=N)N1[Si](C)(C)C(C)(C)C	2760.7	Standard non polar	33892256
Melamine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C1[NH]C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=N)N1[Si](C)(C)C(C)(C)C	2557.0	Semi standard non polar	33892256
Melamine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N=C1[NH]C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=N)N1[Si](C)(C)C(C)(C)C	2728.7	Standard non polar	33892256
Melamine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C1[NH]C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)[NH]1	2477.3	Semi standard non polar	33892256
Melamine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N=C1[NH]C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)[NH]1	2647.9	Standard non polar	33892256
Melamine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C1N([Si](C)(C)C(C)(C)C)C(=N)N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	2878.3	Semi standard non polar	33892256
Melamine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C1N([Si](C)(C)C(C)(C)C)C(=N)N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	2897.9	Standard non polar	33892256
Melamine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C1[NH]C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	2783.8	Semi standard non polar	33892256
Melamine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N=C1[NH]C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	2840.8	Standard non polar	33892256
Melamine,6TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C1N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3049.1	Semi standard non polar	33892256
Melamine,6TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N=C1N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N([Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)N1[Si](C)(C)C(C)(C)C	3085.5	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Melamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-3900000000-71dbc7269c93dda90b2c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Melamine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-004i-9800000000-c6f386c1797fc9995734	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Melamine LC-ESI-QTOF , positive-QTOF	splash10-004i-0900000000-a41f1e20c8ec4934d360	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Melamine LC-ESI-QTOF , positive-QTOF	splash10-004i-0900000000-ae6d1e3320b13071b833	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Melamine LC-ESI-QFT , positive-QTOF	splash10-004i-0900000000-206bb0a304c5a8440070	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Melamine LC-ESI-QFT , positive-QTOF	splash10-004i-1900000000-7e8a77b9e84e57bd7cef	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Melamine LC-ESI-QFT , positive-QTOF	splash10-004i-1900000000-8e0523cbbcafd9f9db92	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Melamine LC-ESI-QFT , positive-QTOF	splash10-004i-4900000000-e45e493846516172500b	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Melamine LC-ESI-QFT , positive-QTOF	splash10-002r-9600000000-a6d255dfed4fa6c2633f	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Melamine LC-ESI-QFT , positive-QTOF	splash10-000i-9200000000-d8433e44aa15ddcbc086	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Melamine LC-ESI-QTOF , positive-QTOF	splash10-004i-1900000000-738eb18fe28cac903509	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Melamine LC-ESI-QTOF , positive-QTOF	splash10-000i-9200000000-dae6ee5dfe2d8ac93f80	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Melamine LC-ESI-QTOF , positive-QTOF	splash10-014l-9000000000-fc1d6d3837aeaab95233	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Melamine LC-ESI-QFT , positive-QTOF	splash10-004i-1900000000-91f26f642ce9612598a1	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Melamine 90V, Positive-QTOF	splash10-000i-9200000000-d8433e44aa15ddcbc086	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Melamine 75V, Positive-QTOF	splash10-002r-9600000000-a6d255dfed4fa6c2633f	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Melamine 35V, Positive-QTOF	splash10-004i-1900000000-838ef9febd7e2e0b2fea	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Melamine 45V, Positive-QTOF	splash10-004i-1900000000-736ea73ed36f89306de1	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Melamine 30V, Positive-QTOF	splash10-004i-0900000000-2c40f1fca432608a00d3	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Melamine 30V, Positive-QTOF	splash10-004i-0900000000-00f72d1e1bb88e391cb8	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Melamine 40V, Positive-QTOF	splash10-014l-9000000000-ab81cf47f2116f7fa324	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melamine 10V, Positive-QTOF	splash10-004i-0900000000-3e8b6a1a6fdb2209d0ea	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melamine 20V, Positive-QTOF	splash10-004i-0900000000-d113db88468963a77c18	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melamine 40V, Positive-QTOF	splash10-0006-9200000000-e1ef56b1bf95f453711f	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melamine 10V, Negative-QTOF	splash10-004i-0900000000-1bfb2f0efa2647a0552d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melamine 20V, Negative-QTOF	splash10-002f-9600000000-9cf3208803e0b283879f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Melamine 40V, Negative-QTOF	splash10-000x-9000000000-425ba1390c5b2c68ebe3	2016-08-03	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

7667

KEGG Compound ID

C08737

BioCyc ID

CPD-7398

BiGG ID

Not Available

Wikipedia Link

Melamine

METLIN ID

Not Available

PubChem Compound

7955

PDB ID

Not Available

ChEBI ID

27915

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1256761

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Download (PDF)

General References

Not Available

Showing metabocard for Melamine (HMDB0041922)

MOL for HMDB0041922 (Melamine)

3D MOL for HMDB0041922 (Melamine)

3D SDF for HMDB0041922 (Melamine)

3D-SDF for HMDB0041922 (Melamine)

PDB for HMDB0041922 (Melamine)

3D PDB for HMDB0041922 (Melamine)

SMILES for HMDB0041922 (Melamine)

INCHI for HMDB0041922 (Melamine)

Structure for HMDB0041922 (Melamine)

3D Structure for HMDB0041922 (Melamine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra