RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0139337
RefMet name	Adenosylcobalamin
Systematic name	(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-methanidyl-tetrahydrofuran-3,4-diol;cobalt;[(2R,3S,4R,5S)-5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl] [(1R)-1-methyl-2-[3-[(1R,2R,3R,4Z,7S,9Z,12S,13S,14Z,17S,18S,19R)-2,13,18-tris(2-amino-2-oxo-ethyl)-7,12,17-tris(3-amino-3-oxo-propyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-21-id-3-yl]propanoylamino]ethyl] phosphate
Synonyms	PubChem Synonyms
Exact mass	1579.666173 (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	C72H101CoN18O17P	View other entries in RefMet with this formula
Molecular descriptors
Molfile	121148 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	OAJLVMGLJZXSGX-OUCXYWSSSA-M	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	Cc1cc2c(cc1C)n(cn2)[C@@H]1[C@@H]([C@@H]([C@@H](CO)O1)OP(=O)(O)O[C@H](C)CNC(=O)CC[C@]1(C)[C@@H](CC(=O)N)[C@@H]2[C@@]3(C)[C@@](C)(CC(=O)N)[C@H](CCC(=O)N)C(=N3)/C(=C\3/[C@@](C)(CC(=O)N)[C@H](CCC(=O)N)C(=N3)/C=C\3/C(C)(C)[C@H](CCC(=O)N)C(=N3)/C(=C/1\[N-]2)/C)/C)O.[CH2-][C@@H]1[C@H]([C@H]([C@H](n2cnc3c(N)ncnc23)O1)O)O.[Co+3] Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Tetrapyrroles
Sub Class	Cobalamins
Distribution of Adenosylcobalamin 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 Adenosylcobalamin
External Links
Pubchem CID	70678541
ChEBI ID	18408
KEGG ID	C00194
HMDB ID	HMDB0002086
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 Adenosylcobalamin

Rxn ID	KEGG Reaction	Enzyme
R01492	ATP + Cob(I)alamin <=> Triphosphate + Cobamide coenzyme	ATP:cob(I)alamin Co-beta-adenosyltransferase

Table of KEGG human pathways containing Adenosylcobalamin

Pathway ID	Human Pathway	# of reactions
hsa00860	Porphyrin and chlorophyll metabolism	1