RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0159126
RefMet name	Hydrogenobyrinate diamide
Systematic name	3-[(1R,2S,3S,5Z,7S,8S,9Z,13S,14Z,17R,18R)-2,7-bis(2-amino-2-oxo-ethyl)-3,13,17-tris(2-carboxyethyl)-18-(carboxymethyl)-1,2,5,7,12,12,15,17-octamethyl-3,8,13,18,19,22-hexahydrocorrin-8-yl]propanoic acid
Synonyms	PubChem Synonyms
Exact mass	878.442571 (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	C45H62N6O12	View other entries in RefMet with this formula
Molecular descriptors
Molfile	70122 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C45H62N6O12/c1-21-36-24(10-13-32(56)57)41(3,4)28(49-36)18-27-23(9-12-31(54)55)43(6,19-29(46)52)39(48-27)22(2)37-25(11-14- 33(58)59)44(7,20-30(47)53)45(8,51-37)40-26(17-35(62)63)42(5,38(21)50-40)16-15-34(60)61/h18,23-26,40,48H,9-17,19-20H2,1-8H3,(H2,46, 52)(H2,47,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/b27-18-,36-21-,39-22-/t23-,24-,25-,26+,40?,42-,43+,44+,45+/m1/s1
InChIKey	ZGGWTIPDUOTHRA-QQHNNQQLSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	C/C/1=C/2\[C@@H](CCC(=O)O)C(C)(C)C(=N2)/C=C\2/[C@@H](CCC(=O)O)[C@](C)(CC(=O)N)/C(=C(\C)/C3=N[C@@](C)(C4[C@H](CC(=O)O)[C@@](C)(CCC(=O)O)C1=N4)[C@@](C)(CC(=O)N)[C@@H]3CCC(=O)O)/N2 Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Organoheterocyclic compounds
Main Class	Corrinoids
Sub Class	Corrinoids
Distribution of Hydrogenobyrinate diamide 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 Hydrogenobyrinate diamide
External Links
Pubchem CID	5280943
ChEBI ID	27914
KEGG ID	C06503
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)