Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-04-29 22:45:00 UTC
Update Date2022-09-01 02:16:41 UTC
Metabolite IDMMDBc0049862
Metabolite Identification
Common NamePrecorrin 3 A
Descriptionprecorrin-3A belongs to the class of organic compounds known as tetrapyrroles and derivatives. These are polycyclic aromatic compounds containing four pyrrole rings joined by one-carbon units linking position 2 of one pyrrole ring to position 5 of the next. precorrin-3A is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a small amount of articles have been published on precorrin-3A.
Structure
Synonyms
ValueSource
Precorrin 3aChEBI
Molecular FormulaC43H50N4O16
Average Mass878.885
Monoisotopic Mass878.322181546
IUPAC Name3-[(4S,5S,19S,20S)-10,14,19-tris(2-carboxyethyl)-5,9,15,20-tetrakis(carboxymethyl)-5,7,20-trimethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(21),2,6,8,10,13,15,17-octaen-4-yl]propanoic acid
Traditional Name3-[(4S,5S,19S,20S)-10,14,19-tris(2-carboxyethyl)-5,9,15,20-tetrakis(carboxymethyl)-5,7,20-trimethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(21),2,6,8,10,13,15,17-octaen-4-yl]propanoic acid
CAS Registry NumberNot Available
SMILES
C\C1=C2\N\C(=C/C3=N/C(=C\C4=C(CC(O)=O)C(CCC(O)=O)=C(CC5=C(CCC(O)=O)C(CC(O)=O)=C1N5)N4)/[C@@H](CCC(O)=O)[C@]3(C)CC(O)=O)[C@@H](CCC(O)=O)[C@]2(C)CC(O)=O
InChI Identifier
InChI=1S/C43H50N4O16/c1-19-40-23(13-37(58)59)21(5-9-33(50)51)27(46-40)14-26-20(4-8-32(48)49)22(12-36(56)57)28(44-26)15-29-24(6-10-34(52)53)42(2,17-38(60)61)31(45-29)16-30-25(7-11-35(54)55)43(3,18-39(62)63)41(19)47-30/h15-16,24-25,44,46-47H,4-14,17-18H2,1-3H3,(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)(H,62,63)/b29-15-,30-16-,41-19-/t24-,25-,42+,43+/m1/s1
InChI KeyAILJETHLKULYHE-IHDLTXBCSA-N