RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0157863
RefMet name	Cyclic ADP-ribose
Synonyms	PubChem Synonyms
Exact mass	541.061109 (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	C15H21N5O13P2	View other entries in RefMet with this formula
Molecular descriptors
Molfile	54399 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C15H21N5O13P2/c16-12-7-13-18-4-19(12)14-10(23)8(21)5(31-14)1-29-34(25,26)33-35(27,28)30-2-6-9(22)11(24)15(32-6)20(13)3-17 -7/h3-6,8-11,14-16,21-24H,1-2H2,(H,25,26)(H,27,28)/t5-,6-,8-,9-,10-,11-,14-,15-/m1/s1
InChIKey	BQOHYSXSASDCEA-KEOHHSTQSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C1[C@@H]2[C@H]([C@H]([C@H](n3cnc4c(c3=N)ncn4[C@H]3[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)O1)O3)O)O)O2)O)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Nucleic acids
Main Class	Purines
Sub Class	Purine ribonucleosides
Distribution of Cyclic ADP-ribose 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 Cyclic ADP-ribose
External Links
Pubchem CID	123847
ChEBI ID	31445
KEGG ID	C13050
HMDB ID	HMDB0249529
MetaCyc ID	CPD-14880
EPA CompTox	DTXCID301333005
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)