RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0138925
RefMet name	ITP
Systematic name	({[({[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-hydroxy-9H-purin-9-yl)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid
Synonyms	PubChem Synonyms
Exact mass	507.979770 (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	C10H15N4O14P3	View other entries in RefMet with this formula
Molecular descriptors
Molfile	37124 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C10H15N4O14P3/c15-6-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15- 16H,1H2,(H,21,22)(H,23,24)(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKey	HAEJPQIATWHALX-KQYNXXCUSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C([C@@H]1[C@H]([C@H]([C@H](n2cnc3c2nc[nH]c3=O)O1)O)O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Nucleic acids
Main Class	Purines
Sub Class	Purine rNTP
Distribution of ITP 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 ITP
External Links
Pubchem CID	135398643
ChEBI ID	16039
KEGG ID	C00081
HMDB ID	HMDB0000189
Chemspider ID	8265
MetaCyc ID	ITP
EPA CompTox	DTXCID90201968
Spectral data for ITP standards
BMRB ID(NMR)	View NMR spectra
NP-MRD ID(NMR)	View NMR spectra
MassBank(EU)	View MS spectra
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 ITP

Rxn ID	KEGG Reaction	Enzyme
R00719	ITP + H2O <=> IDP + Orthophosphate	ITP phosphohydrolase
R00720	ITP + H2O <=> IMP + Diphosphate	Inosine 5'-triphosphate pyrophosphohydrolase
R00722	ATP + IDP <=> ADP + ITP	ATP:IDP phosphotransferase

Table of KEGG human pathways containing ITP

Pathway ID	Human Pathway	# of reactions
hsa00230	Purine metabolism	3