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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 21:44:30 UTC

Update Date

2021-09-26 23:16:40 UTC

HMDB ID

HMDB0259242

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Trimethylolmelamine

Description

Trimethylolmelamine belongs to the class of organic compounds known as n-aliphatic s-triazines. These are n-aliphatic amine derivatives of 1,3,5-triazines. 1,3,5-triazines are aromatic compounds having three nitrogen ring atoms at the 1-, 3-, and 5- positions. Based on a literature review a small amount of articles have been published on Trimethylolmelamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Trimethylolmelamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Trimethylolmelamine 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

  Mrv1652309112123442D          

 15 15  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  1 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0259242

> <DATABASE_NAME>
hmdb

> <SMILES>
OCNC1=NC(NCO)=NC(NCO)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C6H12N6O3/c13-1-7-4-10-5(8-2-14)12-6(11-4)9-3-15/h13-15H,1-3H2,(H3,7,8,9,10,11,12)

> <INCHI_KEY>
USDJGQLNFPZEON-UHFFFAOYSA-N

> <FORMULA>
C6H12N6O3

> <MOLECULAR_WEIGHT>
216.201

> <EXACT_MASS>
216.09708827

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
20.88654141622262

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({4,6-bis[(hydroxymethyl)amino]-1,3,5-triazin-2-yl}amino)methanol

> <ALOGPS_LOGP>
-1.08

> <JCHEM_LOGP>
-1.4295787439999996

> <ALOGPS_LOGS>
-1.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.505042371201297

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.172625621031717

> <JCHEM_PKA_STRONGEST_BASIC>
14.725143971105322

> <JCHEM_POLAR_SURFACE_AREA>
135.45000000000002

> <JCHEM_REFRACTIVITY>
56.24639999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.75e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cilag

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       0.000   1.540   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       4.001  -0.770   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       0.000   6.160   0.000  0.00  0.00           O+0
CONECT    1    2   15                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7    3                                                       
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    5   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13                                                            
CONECT   15    1                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0259242
HETATM    1  O1  UNL     1      -0.723   4.517  -1.554  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.038   3.394  -1.125  1.00  0.00           C  
HETATM    3  N1  UNL     1      -0.962   2.352  -0.798  1.00  0.00           N  
HETATM    4  C2  UNL     1      -0.496   1.104  -0.334  1.00  0.00           C  
HETATM    5  N2  UNL     1      -1.318   0.083  -0.010  1.00  0.00           N  
HETATM    6  C3  UNL     1      -0.869  -1.104   0.432  1.00  0.00           C  
HETATM    7  N3  UNL     1      -1.782  -2.147   0.760  1.00  0.00           N  
HETATM    8  C4  UNL     1      -3.224  -1.931   0.617  1.00  0.00           C  
HETATM    9  O2  UNL     1      -3.591  -1.630  -0.670  1.00  0.00           O  
HETATM   10  N4  UNL     1       0.458  -1.242   0.541  1.00  0.00           N  
HETATM   11  C5  UNL     1       1.325  -0.259   0.232  1.00  0.00           C  
HETATM   12  N5  UNL     1       2.729  -0.407   0.349  1.00  0.00           N  
HETATM   13  C6  UNL     1       3.345  -1.634   0.812  1.00  0.00           C  
HETATM   14  O3  UNL     1       4.723  -1.506   0.829  1.00  0.00           O  
HETATM   15  N6  UNL     1       0.825   0.907  -0.204  1.00  0.00           N  
HETATM   16  H1  UNL     1      -1.549   4.204  -2.005  1.00  0.00           H  
HETATM   17  H2  UNL     1       0.636   3.055  -1.946  1.00  0.00           H  
HETATM   18  H3  UNL     1       0.648   3.640  -0.271  1.00  0.00           H  
HETATM   19  H4  UNL     1      -1.985   2.497  -0.896  1.00  0.00           H  
HETATM   20  H5  UNL     1      -1.478  -3.073   1.102  1.00  0.00           H  
HETATM   21  H6  UNL     1      -3.800  -2.786   0.976  1.00  0.00           H  
HETATM   22  H7  UNL     1      -3.485  -1.032   1.250  1.00  0.00           H  
HETATM   23  H8  UNL     1      -3.850  -2.484  -1.116  1.00  0.00           H  
HETATM   24  H9  UNL     1       3.362   0.382   0.098  1.00  0.00           H  
HETATM   25  H10 UNL     1       3.037  -1.870   1.864  1.00  0.00           H  
HETATM   26  H11 UNL     1       3.098  -2.483   0.131  1.00  0.00           H  
HETATM   27  H12 UNL     1       4.963  -0.547   0.935  1.00  0.00           H  
CONECT    1    2   16
CONECT    2    3   17   18
CONECT    3    4   19
CONECT    4    5    5   15
CONECT    5    6
CONECT    6    7   10   10
CONECT    7    8   20
CONECT    8    9   21   22
CONECT    9   23
CONECT   10   11
CONECT   11   12   15   15
CONECT   12   13   24
CONECT   13   14   25   26
CONECT   14   27
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₆H₁₂N₆O₃

Average Molecular Weight

216.201

Monoisotopic Molecular Weight

216.09708827

IUPAC Name

({4,6-bis[(hydroxymethyl)amino]-1,3,5-triazin-2-yl}amino)methanol

Traditional Name

cilag

CAS Registry Number

Not Available

SMILES

OCNC1=NC(NCO)=NC(NCO)=N1

InChI Identifier

InChI=1S/C6H12N6O3/c13-1-7-4-10-5(8-2-14)12-6(11-4)9-3-15/h13-15H,1-3H2,(H3,7,8,9,10,11,12)

InChI Key

USDJGQLNFPZEON-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-aliphatic s-triazines. These are n-aliphatic amine derivatives of 1,3,5-triazines. 1,3,5-Triazines are aromatic compounds having three nitrogen ring atoms at the 1-, 3-, and 5- positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Triazines

Sub Class

Aminotriazines

Direct Parent

N-aliphatic s-triazines

Alternative Parents

Substituents

N-aliphatic s-triazine
Secondary aliphatic/aromatic amine
1,3,5-triazine
Heteroaromatic compound
Azacycle
Secondary amine
Alkanolamine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

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	-1.4	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	7.17	ChemAxon
pKa (Strongest Basic)	14.73	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	135.45 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	56.25 m³·mol⁻¹	ChemAxon
Polarizability	20.89 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
DeepCCS	[M+H]+	140.822	30932474
DeepCCS	[M-H]-	137.311	30932474
DeepCCS	[M-2H]-	174.497	30932474
DeepCCS	[M+Na]+	150.036	30932474
AllCCS	[M+H]+	149.0	32859911
AllCCS	[M+H-H2O]+	145.3	32859911
AllCCS	[M+NH4]+	152.4	32859911
AllCCS	[M+Na]+	153.3	32859911
AllCCS	[M-H]-	144.2	32859911
AllCCS	[M+Na-2H]-	144.8	32859911
AllCCS	[M+HCOO]-	145.6	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Trimethylolmelamine	OCNC1=NC(NCO)=NC(NCO)=N1	4043.2	Standard polar	33892256
Trimethylolmelamine	OCNC1=NC(NCO)=NC(NCO)=N1	2771.9	Standard non polar	33892256
Trimethylolmelamine	OCNC1=NC(NCO)=NC(NCO)=N1	2545.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Trimethylolmelamine,4TMS,isomer #1	C[Si](C)(C)OCNC1=NC(NCO[Si](C)(C)C)=NC(N(CO[Si](C)(C)C)[Si](C)(C)C)=N1	2353.2	Semi standard non polar	33892256
Trimethylolmelamine,4TMS,isomer #1	C[Si](C)(C)OCNC1=NC(NCO[Si](C)(C)C)=NC(N(CO[Si](C)(C)C)[Si](C)(C)C)=N1	2308.9	Standard non polar	33892256
Trimethylolmelamine,4TMS,isomer #1	C[Si](C)(C)OCNC1=NC(NCO[Si](C)(C)C)=NC(N(CO[Si](C)(C)C)[Si](C)(C)C)=N1	3442.5	Standard polar	33892256
Trimethylolmelamine,4TMS,isomer #2	C[Si](C)(C)OCN(C1=NC(NCO)=NC(N(CO[Si](C)(C)C)[Si](C)(C)C)=N1)[Si](C)(C)C	2433.5	Semi standard non polar	33892256
Trimethylolmelamine,4TMS,isomer #2	C[Si](C)(C)OCN(C1=NC(NCO)=NC(N(CO[Si](C)(C)C)[Si](C)(C)C)=N1)[Si](C)(C)C	2319.9	Standard non polar	33892256
Trimethylolmelamine,4TMS,isomer #2	C[Si](C)(C)OCN(C1=NC(NCO)=NC(N(CO[Si](C)(C)C)[Si](C)(C)C)=N1)[Si](C)(C)C	3296.1	Standard polar	33892256
Trimethylolmelamine,4TMS,isomer #3	C[Si](C)(C)OCNC1=NC(N(CO)[Si](C)(C)C)=NC(N(CO[Si](C)(C)C)[Si](C)(C)C)=N1	2409.1	Semi standard non polar	33892256
Trimethylolmelamine,4TMS,isomer #3	C[Si](C)(C)OCNC1=NC(N(CO)[Si](C)(C)C)=NC(N(CO[Si](C)(C)C)[Si](C)(C)C)=N1	2349.4	Standard non polar	33892256
Trimethylolmelamine,4TMS,isomer #3	C[Si](C)(C)OCNC1=NC(N(CO)[Si](C)(C)C)=NC(N(CO[Si](C)(C)C)[Si](C)(C)C)=N1	3321.0	Standard polar	33892256
Trimethylolmelamine,4TMS,isomer #4	C[Si](C)(C)OCN(C1=NC(N(CO)[Si](C)(C)C)=NC(N(CO)[Si](C)(C)C)=N1)[Si](C)(C)C	2442.7	Semi standard non polar	33892256
Trimethylolmelamine,4TMS,isomer #4	C[Si](C)(C)OCN(C1=NC(N(CO)[Si](C)(C)C)=NC(N(CO)[Si](C)(C)C)=N1)[Si](C)(C)C	2443.5	Standard non polar	33892256
Trimethylolmelamine,4TMS,isomer #4	C[Si](C)(C)OCN(C1=NC(N(CO)[Si](C)(C)C)=NC(N(CO)[Si](C)(C)C)=N1)[Si](C)(C)C	3229.6	Standard polar	33892256
Trimethylolmelamine,5TMS,isomer #1	C[Si](C)(C)OCNC1=NC(N(CO[Si](C)(C)C)[Si](C)(C)C)=NC(N(CO[Si](C)(C)C)[Si](C)(C)C)=N1	2410.9	Semi standard non polar	33892256
Trimethylolmelamine,5TMS,isomer #1	C[Si](C)(C)OCNC1=NC(N(CO[Si](C)(C)C)[Si](C)(C)C)=NC(N(CO[Si](C)(C)C)[Si](C)(C)C)=N1	2341.3	Standard non polar	33892256
Trimethylolmelamine,5TMS,isomer #1	C[Si](C)(C)OCNC1=NC(N(CO[Si](C)(C)C)[Si](C)(C)C)=NC(N(CO[Si](C)(C)C)[Si](C)(C)C)=N1	3100.3	Standard polar	33892256
Trimethylolmelamine,5TMS,isomer #2	C[Si](C)(C)OCN(C1=NC(N(CO)[Si](C)(C)C)=NC(N(CO[Si](C)(C)C)[Si](C)(C)C)=N1)[Si](C)(C)C	2463.6	Semi standard non polar	33892256
Trimethylolmelamine,5TMS,isomer #2	C[Si](C)(C)OCN(C1=NC(N(CO)[Si](C)(C)C)=NC(N(CO[Si](C)(C)C)[Si](C)(C)C)=N1)[Si](C)(C)C	2410.6	Standard non polar	33892256
Trimethylolmelamine,5TMS,isomer #2	C[Si](C)(C)OCN(C1=NC(N(CO)[Si](C)(C)C)=NC(N(CO[Si](C)(C)C)[Si](C)(C)C)=N1)[Si](C)(C)C	2970.6	Standard polar	33892256
Trimethylolmelamine,6TMS,isomer #1	C[Si](C)(C)OCN(C1=NC(N(CO[Si](C)(C)C)[Si](C)(C)C)=NC(N(CO[Si](C)(C)C)[Si](C)(C)C)=N1)[Si](C)(C)C	2518.3	Semi standard non polar	33892256
Trimethylolmelamine,6TMS,isomer #1	C[Si](C)(C)OCN(C1=NC(N(CO[Si](C)(C)C)[Si](C)(C)C)=NC(N(CO[Si](C)(C)C)[Si](C)(C)C)=N1)[Si](C)(C)C	2426.0	Standard non polar	33892256
Trimethylolmelamine,6TMS,isomer #1	C[Si](C)(C)OCN(C1=NC(N(CO[Si](C)(C)C)[Si](C)(C)C)=NC(N(CO[Si](C)(C)C)[Si](C)(C)C)=N1)[Si](C)(C)C	2763.6	Standard polar	33892256
Trimethylolmelamine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCNC1=NC(NCO[Si](C)(C)C(C)(C)C)=NC(N(CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	3079.2	Semi standard non polar	33892256
Trimethylolmelamine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCNC1=NC(NCO[Si](C)(C)C(C)(C)C)=NC(N(CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	3129.0	Standard non polar	33892256
Trimethylolmelamine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCNC1=NC(NCO[Si](C)(C)C(C)(C)C)=NC(N(CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	3610.2	Standard polar	33892256
Trimethylolmelamine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCN(C1=NC(NCO)=NC(N(CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	3124.7	Semi standard non polar	33892256
Trimethylolmelamine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCN(C1=NC(NCO)=NC(N(CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	3146.6	Standard non polar	33892256
Trimethylolmelamine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCN(C1=NC(NCO)=NC(N(CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	3477.8	Standard polar	33892256
Trimethylolmelamine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCNC1=NC(N(CO)[Si](C)(C)C(C)(C)C)=NC(N(CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	3098.6	Semi standard non polar	33892256
Trimethylolmelamine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCNC1=NC(N(CO)[Si](C)(C)C(C)(C)C)=NC(N(CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	3179.9	Standard non polar	33892256
Trimethylolmelamine,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCNC1=NC(N(CO)[Si](C)(C)C(C)(C)C)=NC(N(CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	3498.1	Standard polar	33892256
Trimethylolmelamine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCN(C1=NC(N(CO)[Si](C)(C)C(C)(C)C)=NC(N(CO)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	3161.7	Semi standard non polar	33892256
Trimethylolmelamine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCN(C1=NC(N(CO)[Si](C)(C)C(C)(C)C)=NC(N(CO)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	3265.5	Standard non polar	33892256
Trimethylolmelamine,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCN(C1=NC(N(CO)[Si](C)(C)C(C)(C)C)=NC(N(CO)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	3420.6	Standard polar	33892256
Trimethylolmelamine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCNC1=NC(N(CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(N(CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	3270.3	Semi standard non polar	33892256
Trimethylolmelamine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCNC1=NC(N(CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(N(CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	3319.7	Standard non polar	33892256
Trimethylolmelamine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCNC1=NC(N(CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(N(CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	3436.9	Standard polar	33892256
Trimethylolmelamine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCN(C1=NC(N(CO)[Si](C)(C)C(C)(C)C)=NC(N(CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	3313.7	Semi standard non polar	33892256
Trimethylolmelamine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCN(C1=NC(N(CO)[Si](C)(C)C(C)(C)C)=NC(N(CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	3401.3	Standard non polar	33892256
Trimethylolmelamine,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCN(C1=NC(N(CO)[Si](C)(C)C(C)(C)C)=NC(N(CO[Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)[Si](C)(C)C(C)(C)C	3302.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Trimethylolmelamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-00kr-1930000000-be3738fd7c8138db0f6a	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trimethylolmelamine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trimethylolmelamine GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trimethylolmelamine GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trimethylolmelamine GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trimethylolmelamine GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trimethylolmelamine GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trimethylolmelamine GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trimethylolmelamine GC-MS (TMS_3_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trimethylolmelamine GC-MS (TMS_3_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trimethylolmelamine GC-MS (TMS_3_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trimethylolmelamine GC-MS (TMS_3_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trimethylolmelamine GC-MS (TMS_3_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trimethylolmelamine GC-MS (TMS_3_6) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trimethylolmelamine GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trimethylolmelamine GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trimethylolmelamine GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trimethylolmelamine GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trimethylolmelamine GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trimethylolmelamine GC-MS (TBDMS_2_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trimethylolmelamine GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trimethylolmelamine GC-MS (TBDMS_3_2) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trimethylolmelamine GC-MS (TBDMS_3_3) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trimethylolmelamine GC-MS (TBDMS_3_4) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Trimethylolmelamine GC-MS (TBDMS_3_5) - 70eV, Positive	Not Available	2021-11-05	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

63719

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

70549

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 Trimethylolmelamine (HMDB0259242)

MOL for HMDB0259242 (Trimethylolmelamine)

3D MOL for HMDB0259242 (Trimethylolmelamine)

3D SDF for HMDB0259242 (Trimethylolmelamine)

3D-SDF for HMDB0259242 (Trimethylolmelamine)

PDB for HMDB0259242 (Trimethylolmelamine)

3D PDB for HMDB0259242 (Trimethylolmelamine)

SMILES for HMDB0259242 (Trimethylolmelamine)

INCHI for HMDB0259242 (Trimethylolmelamine)

Structure for HMDB0259242 (Trimethylolmelamine)

3D Structure for HMDB0259242 (Trimethylolmelamine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

NMR Spectra