Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 20:24:20 UTC
Update Date2022-08-12 20:09:42 UTC
Metabolite IDMMDBc0056384
Metabolite Identification
Common NameCo-methyl-Co-5-hydroxybenzimidazolylcob(III)amide
Descriptionλ²-cobalt(2+) ion methane 1-[(2S,3R,4S,5R)-4-[({[(2R)-1-({3-[(1R,2R,3R,4R,8S,13S,14S,18S,19S)-8,13-bis(2-carboximidatoethyl)-18-[2-(C-hydroxycarbonimidoyl)ethyl]-3,14,19-tris[(C-hydroxycarbonimidoyl)methyl]-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5(23),6,10(22),11,15(21),16-hexaen-4-yl]-1-hydroxypropylidene}amino)propan-2-yl]oxy}(hydroxy)phosphoryl)oxy]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-1λ⁵,3-benzodiazol-1-ylium-5-olate belongs to the class of organic compounds known as cobalamin derivatives. These are organic compounds containing a corrin ring, a cobalt atom, an a nucleotide moiety. Cobalamin Derivatives are actually derived from vitamin B12. Based on a literature review very few articles have been published on λ²-cobalt(2+) ion methane 1-[(2S,3R,4S,5R)-4-[({[(2R)-1-({3-[(1R,2R,3R,4R,8S,13S,14S,18S,19S)-8,13-bis(2-carboximidatoethyl)-18-[2-(C-hydroxycarbonimidoyl)ethyl]-3,14,19-tris[(C-hydroxycarbonimidoyl)methyl]-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1²,⁵.1⁷,¹⁰.1¹²,¹⁵]tricosa-5(23),6,10(22),11,15(21),16-hexaen-4-yl]-1-hydroxypropylidene}amino)propan-2-yl]oxy}(hydroxy)phosphoryl)oxy]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-1λ⁵,3-benzodiazol-1-ylium-5-olate.
Structure
Synonyms
ValueSource
-cobalt(2+) ion methane 1-[(2S,3R,4S,5R)-4-[({[(2R)-1-({3-[(1R,2R,3R,4R,8S,13S,14S,18S,19S)-8,13-bis(2-carboximidatoethyl)-18-[2-(C-hydroxycarbonimidoyl)ethyl]-3,14,19-tris[(C-hydroxycarbonimidoyl)methyl]-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1,.1,.1,]tricosa-5(23),6,10(22),11,15(21),16-hexaen-4-yl]-1-hydroxypropylidene}amino)propan-2-yl]oxy}(hydroxy)phosphoryl)oxy]-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-1,3-benzodiazol-1-ylium-5-olic acidGenerator
Molecular FormulaC61H88CoN13O15P
Average Mass1333.358
Monoisotopic Mass1332.55924
IUPAC Namelambda2-cobalt(2+) ion methane 1-[(2S,3R,4S,5R)-3-hydroxy-4-{[hydroxy({[(2R)-1-({1-hydroxy-3-[(1R,2R,3R,4R,8S,13S,14S,18S,19S)-8,13,18-tris[2-(C-hydroxycarbonimidoyl)ethyl]-3,14,19-tris[(C-hydroxycarbonimidoyl)methyl]-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-5(23),6,10(22),11,15(21),16-hexaen-4-yl]propylidene}amino)propan-2-yl]oxy})phosphoryl]oxy}-5-(hydroxymethyl)oxolan-2-yl]-3H-1lambda5,3-benzodiazol-1-ylium-5-olate
Traditional Namelambda2-cobalt(2+) ion methane 1-[(2S,3R,4S,5R)-3-hydroxy-4-{[hydroxy([(2R)-1-({1-hydroxy-3-[(1R,2R,3R,4R,8S,13S,14S,18S,19S)-8,13,18-tris[2-(C-hydroxycarbonimidoyl)ethyl]-3,14,19-tris(C-hydroxycarbonimidoylmethyl)-1,4,6,9,9,14,16,19-octamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-5(23),6,10(22),11,15(21),16-hexaen-4-yl]propylidene}amino)propan-2-yl]oxy)phosphoryl]oxy}-5-(hydroxymethyl)oxolan-2-yl]-3H-1lambda5,3-benzodiazol-1-ylium-5-olate
CAS Registry NumberNot Available
SMILES
C.[Co++].[H][C@@](C)(CN=C(O)CC[C@@]1(C)C2=N[C@]([H])([C@]1([H])CC(O)=N)[C@]1(C)NC(=C(C)C3=NC(=CC4=NC(=C2C)[C@@]([H])(CCC([O-])=N)C4(C)C)[C@@]([H])(CCC([O-])=N)[C@]3(C)CC(O)=N)[C@@]([H])(CCC(O)=N)[C@]1(C)CC(O)=N)OP(O)(=O)O[C@]1([H])[C@@]([H])(CO)O[C@]([H])([N+]2=CNC3=C2C=CC([O-])=C3)[C@]1([H])O
InChI Identifier
InChI=1S/C60H86N13O15P.CH4.Co/c1-28(87-89(84,85)88-51-39(26-74)86-55(50(51)83)73-27-68-37-20-31(75)10-14-38(37)73)25-67-47(82)18-19-57(6)35(21-44(64)79)54-60(9)59(8,24-46(66)81)34(13-17-43(63)78)49(72-60)30(3)53-58(7,23-45(65)80)32(11-15-41(61)76)36(69-53)22-40-56(4,5)33(12-16-42(62)77)48(70-40)29(2)52(57)71-54;;/h10,14,20,22,27-28,32-35,39,50-51,54-55,74,83H,11-13,15-19,21,23-26H2,1-9H3,(H16,61,62,63,64,65,66,67,69,70,71,72,75,76,77,78,79,80,81,82,84,85);1H4;/q;;+2/p-2/t28-,32-,33-,34-,35+,39-,50-,51-,54-,55+,57-,58+,59+,60+;;/m1../s1
InChI KeyGPIQMFWTPIIDJD-CXCINMATSA-L