RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0136224
RefMet name	Cob(I)alamin
Synonyms	PubChem Synonyms
Exact mass	1328.564331 (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	C62H88CoN13O14P	View other entries in RefMet with this formula
Molecular descriptors
Molfile	38330 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C62H88N13O14P.Co/c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)88-31(3)26-69-49(83)18-19-5 9(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42 -58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;/h20-21,23,28,31,34-37,41,52-53,57,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H 2,64,78)(H2,65,79)(H2,66,80)(H2,67,81)(H2,68,82)(H,69,83)(H,85,86);/b42-23-,54-32-,55-33-;/t31?,34-,35-,36-,37+,41+,52?,53?,57?,59 -,60+,61+,62+;/m1./s1
InChIKey	SJBNFITWNDPBKE-WJICPROSSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	Cc1cc2c(cc1C)N1=CN2C2C(C([C@H](CO)O2)OP(=O)(O)OC(C)CNC(=O)CC[C@]2(C)[C@@H](CC(=O)N)C3=N4C2=C(C)C2=N5C(=CC6=N7C(=C(C)C8=N([C@]3(C)[C@@](C)(CC(=O)N)[C@@H]8CCC(=O)N)[Co]1457)[C@@](C)(CC(=O)N)[C@@H]6CCC(=O)N)C(C)(C)[C@@H]2CCC(=O)N)O Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Corrinoids
Sub Class	Corrinoids
Distribution of Cob(I)alamin 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 Cob(I)alamin
External Links
Pubchem CID	53477772
ChEBI ID	15982
KEGG ID	C00853
HMDB ID	HMDB0003429
MetaCyc ID	COB-I-ALAMIN
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 Cob(I)alamin

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 Cob(I)alamin

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