RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0002135
RefMet name	Altretamine
Systematic name	2-N,2-N,4-N,4-N,6-N,6-N-hexamethyl-1,3,5-triazine-2,4,6-triamine
Synonyms	PubChem Synonyms
Exact mass	210.159294 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C9H18N6	View other entries in RefMet with this formula
Molecular descriptors
Molfile	42833 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C9H18N6/c1-13(2)7-10-8(14(3)4)12-9(11-7)15(5)6/h1-6H3
InChIKey	UUVWYPNAQBNQJQ-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CN(C)c1nc(nc(n1)N(C)C)N(C)C Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Aminotriazines
Sub Class	N-aliphatic s-triazines
Distribution of Altretamine in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Altretamine
External Links
Pubchem CID	2123
ChEBI ID	24564
KEGG ID	C00032
HMDB ID	HMDB0014631
Chemspider ID	2038
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)

Table of KEGG reactions in human pathways involving Altretamine

Rxn ID	KEGG Reaction	Enzyme
R00310	Protoporphyrin + Fe2+ <=> Heme + 2 H+	protoheme ferro-lyase (protoporphyrin-forming)
R00311	Heme + 3 [Reduced NADPH---hemoprotein reductase] + 3 Oxygen <=> Biliverdin + CO + Fe2+ + 3 [Oxidized NADPH---hemoprotein reductase] + 3 H2O	protoheme,NADPH---hemoprotein reductase:oxygen oxidoreductase (alpha-methene-oxidizing, hydroxylating)
R02480	Cytochrome c <=> Apocytochrome c + Heme	Cytochrome c apocytochrome-c-lyase
R07411	Heme + H2O + trans,trans-Farnesyl diphosphate <=> Heme O + Diphosphate	(2E,6E)-farnesyl-diphosphate:protoheme IX farnesyltranstransferase
R11579	Heme + 6 Reduced ferredoxin + 3 Oxygen + 6 H+ <=> Biliverdin + Fe2+ + CO + 6 Oxidized ferredoxin + 3 H2O	protoheme,reduced ferredoxin:oxygen oxidoreductase (alpha-methene-oxidizing, hydroxylating)

Table of KEGG human pathways containing Altretamine

Pathway ID	Human Pathway	# of reactions
hsa00860	Porphyrin and chlorophyll metabolism	4
hsa01100	Metabolic pathways	1