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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:33:06 UTC

Update Date

2023-02-21 17:19:19 UTC

HMDB ID

HMDB0029862

Secondary Accession Numbers

HMDB29862

Metabolite Identification

Common Name

Cyromazine

Description

Cyromazine, also known as larvadex or vetrazin, 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. Cyromazine exists in all living organisms, ranging from bacteria to humans. Cyromazine is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Cyromazine.

Structure

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

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  N   UNK     0      -2.545  -3.293   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -1.197  -2.544   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       0.149  -3.293   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0      -1.197  -1.047   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       0.149  -0.301   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -0.001   1.197   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       2.695  -3.293   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       1.347  -2.544   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       1.347  -1.047   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -1.197   1.945   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.946   3.293   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.695   1.945   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2    8                                                       
CONECT    4    2    5                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5   10                                                       
CONECT    7    8                                                            
CONECT    8    3    7    9                                                  
CONECT    9    5    8                                                       
CONECT   10    6   11   12                                                  
CONECT   11   10   12                                                       
CONECT   12   10   11                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2,4-Diamino-6-(cyclopropylamino)-S-triazine	ChEBI
2-Cyclopropylamino-4,6-diamino-S-triazine	ChEBI
Cyclopropylmelamine	ChEBI
Larvadex	ChEBI
N-Cyclopropyl-1,3,5-triazine-2,4,6-triamine	ChEBI
N-Cyclopropylmelamine	ChEBI
Trigard	ChEBI
Vetrazin	ChEBI
Neporex	Kegg
2,4-Diamino-6-(cyclopropylamino)-S-triazine (8ci)	HMDB
Armor	HMDB
Azimethiphos	HMDB
CGA 72662	HMDB
Ciromazina	HMDB
Citation	HMDB
Cyclopropyl-1,3,5-triazine-2,4,6-triamine	HMDB
Cypromazine	HMDB
Cyromazin	HMDB
Cyromazinum	HMDB
Diamino-6-(cyclopropylamino)-S-triazine	HMDB
Larvadex premix	HMDB
N(2)-Cyclopropyl-1,3,5-triazine-2,4,6-triamine	HMDB
N-Cyclopropyl-1,3,5-triazin-2,4,6-triamine	HMDB
N-Cyclopropyl-1,3,5-triazine-2,4,6-triamine, 9ci	HMDB
N-Cyclopropyl-2,4,6-triamino-1,3,5-triazine	HMDB
N-Cyclopropyltriazine-2,4,6-triamine	HMDB
N2-Cyclopropyl-1,3,5-triazine-2,4,6-triamine	HMDB
Neoprex	HMDB
Vetrazin (pesticide)	HMDB
Vetrazine	HMDB
Cyromazine dihydrochloride	HMDB

Chemical Formula

C₆H₁₀N₆

Average Molecular Weight

166.1838

Monoisotopic Molecular Weight

166.09669435

IUPAC Name

N2-cyclopropyl-1,3,5-triazine-2,4,6-triamine

Traditional Name

cyromazine

CAS Registry Number

66215-27-8

SMILES

NC1=NC(NC2CC2)=NC(N)=N1

InChI Identifier

InChI=1S/C6H10N6/c7-4-10-5(8)12-6(11-4)9-3-1-2-3/h3H,1-2H2,(H5,7,8,9,10,11,12)

InChI Key

LVQDKIWDGQRHTE-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
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Organonitrogen compound
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

triamino-1,3,5-triazine (CHEBI:30260 )
Pesticides (C14147 )
an aromatic compound (CPD-7403 )

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	219 - 222 °C	Not Available
Boiling Point	480.60 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	13000 mg/L @ 25 °C (exp)	The Good Scents Company Information System
LogP	-0.040 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	2.71 g/L	ALOGPS
logP	0.04	ALOGPS
logP	0.17	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	14.86	ChemAxon
pKa (Strongest Basic)	8.36	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	102.74 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	49.17 m³·mol⁻¹	ChemAxon
Polarizability	16.83 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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]+	136.798	31661259
DarkChem	[M-H]-	138.531	31661259
DeepCCS	[M+H]+	134.0	30932474
DeepCCS	[M-H]-	130.177	30932474
DeepCCS	[M-2H]-	167.764	30932474
DeepCCS	[M+Na]+	143.302	30932474
AllCCS	[M+H]+	139.5	32859911
AllCCS	[M+H-H2O]+	135.2	32859911
AllCCS	[M+NH4]+	143.6	32859911
AllCCS	[M+Na]+	144.8	32859911
AllCCS	[M-H]-	133.7	32859911
AllCCS	[M+Na-2H]-	134.5	32859911
AllCCS	[M+HCOO]-	135.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Cyromazine	NC1=NC(NC2CC2)=NC(N)=N1	2952.8	Standard polar	33892256
Cyromazine	NC1=NC(NC2CC2)=NC(N)=N1	1773.8	Standard non polar	33892256
Cyromazine	NC1=NC(NC2CC2)=NC(N)=N1	1875.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Cyromazine,1TMS,isomer #1	C[Si](C)(C)NC1=NC(N)=NC(NC2CC2)=N1	2146.3	Semi standard non polar	33892256
Cyromazine,1TMS,isomer #1	C[Si](C)(C)NC1=NC(N)=NC(NC2CC2)=N1	1756.8	Standard non polar	33892256
Cyromazine,1TMS,isomer #2	C[Si](C)(C)N(C1=NC(N)=NC(N)=N1)C1CC1	2066.0	Semi standard non polar	33892256
Cyromazine,1TMS,isomer #2	C[Si](C)(C)N(C1=NC(N)=NC(N)=N1)C1CC1	1847.8	Standard non polar	33892256
Cyromazine,2TMS,isomer #1	C[Si](C)(C)NC1=NC(NC2CC2)=NC(N[Si](C)(C)C)=N1	2136.3	Semi standard non polar	33892256
Cyromazine,2TMS,isomer #1	C[Si](C)(C)NC1=NC(NC2CC2)=NC(N[Si](C)(C)C)=N1	1880.2	Standard non polar	33892256
Cyromazine,2TMS,isomer #2	C[Si](C)(C)N(C1=NC(N)=NC(NC2CC2)=N1)[Si](C)(C)C	2104.1	Semi standard non polar	33892256
Cyromazine,2TMS,isomer #2	C[Si](C)(C)N(C1=NC(N)=NC(NC2CC2)=N1)[Si](C)(C)C	1891.5	Standard non polar	33892256
Cyromazine,2TMS,isomer #3	C[Si](C)(C)NC1=NC(N)=NC(N(C2CC2)[Si](C)(C)C)=N1	2079.6	Semi standard non polar	33892256
Cyromazine,2TMS,isomer #3	C[Si](C)(C)NC1=NC(N)=NC(N(C2CC2)[Si](C)(C)C)=N1	1888.7	Standard non polar	33892256
Cyromazine,3TMS,isomer #1	C[Si](C)(C)NC1=NC(NC2CC2)=NC(N([Si](C)(C)C)[Si](C)(C)C)=N1	2086.5	Semi standard non polar	33892256
Cyromazine,3TMS,isomer #1	C[Si](C)(C)NC1=NC(NC2CC2)=NC(N([Si](C)(C)C)[Si](C)(C)C)=N1	1991.9	Standard non polar	33892256
Cyromazine,3TMS,isomer #2	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=NC(N(C2CC2)[Si](C)(C)C)=N1	2077.6	Semi standard non polar	33892256
Cyromazine,3TMS,isomer #2	C[Si](C)(C)NC1=NC(N[Si](C)(C)C)=NC(N(C2CC2)[Si](C)(C)C)=N1	1966.5	Standard non polar	33892256
Cyromazine,3TMS,isomer #3	C[Si](C)(C)N(C1=NC(N)=NC(N([Si](C)(C)C)[Si](C)(C)C)=N1)C1CC1	2042.0	Semi standard non polar	33892256
Cyromazine,3TMS,isomer #3	C[Si](C)(C)N(C1=NC(N)=NC(N([Si](C)(C)C)[Si](C)(C)C)=N1)C1CC1	2053.7	Standard non polar	33892256
Cyromazine,4TMS,isomer #1	C[Si](C)(C)N(C1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(NC2CC2)=N1)[Si](C)(C)C	2167.3	Semi standard non polar	33892256
Cyromazine,4TMS,isomer #1	C[Si](C)(C)N(C1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(NC2CC2)=N1)[Si](C)(C)C	2136.7	Standard non polar	33892256
Cyromazine,4TMS,isomer #2	C[Si](C)(C)NC1=NC(N(C2CC2)[Si](C)(C)C)=NC(N([Si](C)(C)C)[Si](C)(C)C)=N1	2144.6	Semi standard non polar	33892256
Cyromazine,4TMS,isomer #2	C[Si](C)(C)NC1=NC(N(C2CC2)[Si](C)(C)C)=NC(N([Si](C)(C)C)[Si](C)(C)C)=N1	2101.7	Standard non polar	33892256
Cyromazine,5TMS,isomer #1	C[Si](C)(C)N(C1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(N([Si](C)(C)C)[Si](C)(C)C)=N1)C1CC1	2277.0	Semi standard non polar	33892256
Cyromazine,5TMS,isomer #1	C[Si](C)(C)N(C1=NC(N([Si](C)(C)C)[Si](C)(C)C)=NC(N([Si](C)(C)C)[Si](C)(C)C)=N1)C1CC1	2253.5	Standard non polar	33892256
Cyromazine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(N)=NC(NC2CC2)=N1	2348.3	Semi standard non polar	33892256
Cyromazine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(N)=NC(NC2CC2)=N1	1900.1	Standard non polar	33892256
Cyromazine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=NC(N)=NC(N)=N1)C1CC1	2268.8	Semi standard non polar	33892256
Cyromazine,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=NC(N)=NC(N)=N1)C1CC1	2036.7	Standard non polar	33892256
Cyromazine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(NC2CC2)=NC(N[Si](C)(C)C(C)(C)C)=N1	2530.6	Semi standard non polar	33892256
Cyromazine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(NC2CC2)=NC(N[Si](C)(C)C(C)(C)C)=N1	2216.9	Standard non polar	33892256
Cyromazine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=NC(N)=NC(NC2CC2)=N1)[Si](C)(C)C(C)(C)C	2486.8	Semi standard non polar	33892256
Cyromazine,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=NC(N)=NC(NC2CC2)=N1)[Si](C)(C)C(C)(C)C	2264.6	Standard non polar	33892256
Cyromazine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC(N)=NC(N(C2CC2)[Si](C)(C)C(C)(C)C)=N1	2438.3	Semi standard non polar	33892256
Cyromazine,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)NC1=NC(N)=NC(N(C2CC2)[Si](C)(C)C(C)(C)C)=N1	2310.0	Standard non polar	33892256
Cyromazine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(NC2CC2)=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	2685.3	Semi standard non polar	33892256
Cyromazine,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(NC2CC2)=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	2575.8	Standard non polar	33892256
Cyromazine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=NC(N(C2CC2)[Si](C)(C)C(C)(C)C)=N1	2681.3	Semi standard non polar	33892256
Cyromazine,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(N[Si](C)(C)C(C)(C)C)=NC(N(C2CC2)[Si](C)(C)C(C)(C)C)=N1	2584.9	Standard non polar	33892256
Cyromazine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=NC(N)=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)C1CC1	2604.0	Semi standard non polar	33892256
Cyromazine,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N(C1=NC(N)=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)C1CC1	2615.5	Standard non polar	33892256
Cyromazine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(NC2CC2)=N1)[Si](C)(C)C(C)(C)C	2850.0	Semi standard non polar	33892256
Cyromazine,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(NC2CC2)=N1)[Si](C)(C)C(C)(C)C	2888.3	Standard non polar	33892256
Cyromazine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(N(C2CC2)[Si](C)(C)C(C)(C)C)=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	2860.4	Semi standard non polar	33892256
Cyromazine,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)NC1=NC(N(C2CC2)[Si](C)(C)C(C)(C)C)=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1	2836.4	Standard non polar	33892256
Cyromazine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)C1CC1	3076.3	Semi standard non polar	33892256
Cyromazine,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=N1)C1CC1	3079.7	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Cyromazine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0173-3900000000-4a0ac062a0adfcc5b64c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Cyromazine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0gb9-7900000000-402dbedad8e6bf2d7e1f	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 - Cyromazine LC-ESI-QTOF , positive-QTOF	splash10-014i-0900000000-5dc8f82e24d5a0fd29ce	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cyromazine LC-ESI-QTOF , positive-QTOF	splash10-014i-0900000000-050d94bd370514ff970b	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cyromazine LC-ESI-QTOF , positive-QTOF	splash10-00or-0900000000-134377c670a9f0519686	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cyromazine LC-ESI-QTOF , positive-QTOF	splash10-0ufr-0900000000-469f7c2021bae1b980cd	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cyromazine LC-ESI-QTOF , positive-QTOF	splash10-0udi-0900000000-1ec89b2fddda26c37516	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cyromazine LC-ESI-QFT , positive-QTOF	splash10-014i-2900000000-40be1b7e35476a62fba1	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cyromazine 10V, Positive-QTOF	splash10-014i-0900000000-d4081699f160e48ff189	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cyromazine 20V, Positive-QTOF	splash10-014i-0900000000-b1b89419891da555f0cc	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cyromazine 30V, Positive-QTOF	splash10-00or-0900000000-134377c670a9f0519686	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cyromazine 50V, Positive-QTOF	splash10-0udi-0900000000-d7c5686ed162b5ea5689	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cyromazine 30V, Positive-QTOF	splash10-00or-0900000000-00ed6e0592e66af5818c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cyromazine 50V, Positive-QTOF	splash10-0udi-0900000000-1ec89b2fddda26c37516	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cyromazine 10V, Positive-QTOF	splash10-014i-0900000000-a718e01fadd25754181e	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cyromazine 30V, Positive-QTOF	splash10-00or-0900000000-200ce8f39a0e38f69f78	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cyromazine 20V, Positive-QTOF	splash10-014i-0900000000-cb4cad9abfb3804f36c1	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cyromazine 30V, Positive-QTOF	splash10-00or-0900000000-eefa0073e0318f6d243c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cyromazine 40V, Positive-QTOF	splash10-0ufr-0900000000-469f7c2021bae1b980cd	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cyromazine 20V, Positive-QTOF	splash10-014i-0900000000-9c408324da9a91e24923	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Cyromazine 10V, Positive-QTOF	splash10-014i-0900000000-788d57d49171f96b39f4	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyromazine 10V, Positive-QTOF	splash10-014i-0900000000-5770727a05a959357472	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyromazine 20V, Positive-QTOF	splash10-014i-3900000000-15c1a4ea36ce6899ae5b	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyromazine 40V, Positive-QTOF	splash10-000f-9200000000-33f147cd6df29d158db1	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyromazine 10V, Negative-QTOF	splash10-014i-1900000000-e606bf764cb109771a58	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyromazine 20V, Negative-QTOF	splash10-0006-9300000000-96a44b35f39d73a7255e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Cyromazine 40V, Negative-QTOF	splash10-001l-9300000000-7ae41094721900bb4f59	2016-08-03	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	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
Extracellular

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

FDB001091

KNApSAcK ID

Not Available

Chemspider ID

43550

KEGG Compound ID

C14147

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Cyromazine

METLIN ID

Not Available

PubChem Compound

47866

PDB ID

AX3

ChEBI ID

30260

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1340011

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Cyromazine (HMDB0029862)

MOL for HMDB0029862 (Cyromazine)

3D MOL for HMDB0029862 (Cyromazine)

3D SDF for HMDB0029862 (Cyromazine)

3D-SDF for HMDB0029862 (Cyromazine)

PDB for HMDB0029862 (Cyromazine)

3D PDB for HMDB0029862 (Cyromazine)

SMILES for HMDB0029862 (Cyromazine)

INCHI for HMDB0029862 (Cyromazine)

Structure for HMDB0029862 (Cyromazine)

3D Structure for HMDB0029862 (Cyromazine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra