Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 20:21:11 UTC
Update Date2022-08-12 20:09:39 UTC
Metabolite IDMMDBc0056265
Metabolite Identification
Common Nameprecorrin-6A
Descriptionprecorrin-6A(7-) belongs to the class of organic compounds known as precorrins. These are intermediates formed by methylation at one or more of the four rings prior to the formation of the macrocyclic corrin ring. Based on a literature review very few articles have been published on precorrin-6A(7-).
Structure
Synonyms
ValueSource
Precorrin-6aChEBI
Molecular FormulaC44H47N4O16
Average Mass887.876
Monoisotopic Mass887.302546509
IUPAC Name3-[(1R,4R,10S,14S,18S,19S)-4,13,18-tris(2-carboxyethyl)-3,9,14,19-tetrakis(carboxymethyl)-1,4,10,14,19-pentamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-2,5(23),7(22),8,12,15(21),16-heptaen-8-yl]propanoate
Traditional Name3-[(1R,4R,10S,14S,18S,19S)-4,13,18-tris(2-carboxyethyl)-3,9,14,19-tetrakis(carboxymethyl)-1,4,10,14,19-pentamethyl-20,21,22,23-tetraazapentacyclo[15.2.1.1^{2,5}.1^{7,10}.1^{12,15}]tricosa-2,5(23),7(22),8,12,15(21),16-heptaen-8-yl]propanoate
CAS Registry NumberNot Available
SMILES
[H]\C1=C2\N[C@@](C)(C3=C(CC([O-])=O)[C@@](C)(CCC([O-])=O)C(CC4=N[C@@](C)(CC5=C(CCC([O-])=O)[C@](C)(CC([O-])=O)C1=N5)C(CC([O-])=O)=C4CCC([O-])=O)=N3)[C@@](C)(CC(O)=O)[C@]2([H])CCC([O-])=O
InChI Identifier
InChI=1S/C44H54N4O16/c1-40(13-12-34(55)56)25(15-36(59)60)39-44(5)42(3,20-38(63)64)23(8-11-33(53)54)27(48-44)17-30-41(2,19-37(61)62)22(7-10-32(51)52)28(45-30)18-43(4)24(14-35(57)58)21(6-9-31(49)50)26(47-43)16-29(40)46-39/h17,23,48H,6-16,18-20H2,1-5H3,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)/p-7/b27-17-/t23-,40-,41+,42+,43+,44+/m1/s1
InChI KeySOHWQLUTRKYCGZ-YTMGQXKNSA-G