RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0136173
RefMet name	4a-Carbinolamine tetrahydrobiopterin
Systematic name	(6R)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-1,4,6,7-tetrahydropteridin-4-one
Synonyms	PubChem Synonyms
Exact mass	239.101840 (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	C9H13N5O3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	38082 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C9H13N5O3/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7/h3-4,6,15-16H,2H2,1H3,(H3,10,11,13,14,17)/t3-,4+,6-/m0/s1
InChIKey	ZHQJVZLJDXWFFX-RPDRRWSUSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C[C@@H]([C@@H]([C@H]1CN=c2c(=N1)c(=O)nc(N)[nH]2)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Pterins
Sub Class	Biopterins
Distribution of 4a-Carbinolamine tetrahydrobiopterin 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 4a-Carbinolamine tetrahydrobiopterin
External Links
Pubchem CID	135398653
ChEBI ID	43120
KEGG ID	C00268
HMDB ID	HMDB0002215
Chemspider ID	117564
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 4a-Carbinolamine tetrahydrobiopterin

Rxn ID	KEGG Reaction	Enzyme
R01793	Dihydrobiopterin + NADH + H+ <=> Tetrahydrobiopterin + NAD+	5,6,7,8-tetrahydrobiopterin:NAD+ oxidoreductase
R01794	Dihydrobiopterin + NADPH + H+ <=> Tetrahydrobiopterin + NADP+	5,6,7,8-tetrahydrobiopterin:NADP+ oxidoreductase
R04734	4a-Hydroxytetrahydrobiopterin <=> Dihydrobiopterin + H2O	4a-hydroxytetrahydrobiopterin hydro-lyase

Table of KEGG human pathways containing 4a-Carbinolamine tetrahydrobiopterin

Pathway ID	Human Pathway	# of reactions
hsa00790	Folate biosynthesis	3
hsa01100	Metabolic pathways	2