Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 20:19:45 UTC
Update Date2022-08-12 20:09:38 UTC
Metabolite IDMMDBc0056216
Metabolite Identification
Common NameNi-sirohydrochlorin
Descriptionnickel-sirohydrochlorin(8-) 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. Based on a literature review very few articles have been published on nickel-sirohydrochlorin(8-).
Structure
Synonyms
ValueSource
Ni-sirohydrochlorinChEBI
Molecular FormulaC42H36N4NiO16
Average Mass911.46
Monoisotopic Mass910.152362
IUPAC Namenickel(2+) ion (4S,5S,9S,10S)-4,9,15,19-tetrakis(2-carboxyethyl)-5,10,14,20-tetrakis(carboxymethyl)-5,10-dimethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),2,6(24),7,11(23),12,14,16,18-nonaene-21,22-diide
Traditional Namenickel(2+) ion (4S,5S,9S,10S)-4,9,15,19-tetrakis(2-carboxyethyl)-5,10,14,20-tetrakis(carboxymethyl)-5,10-dimethyl-21,22,23,24-tetraazapentacyclo[16.2.1.1^{3,6}.1^{8,11}.1^{13,16}]tetracosa-1(20),2,6(24),7,11(23),12,14,16,18-nonaene-21,22-diide
CAS Registry NumberNot Available
SMILES
[Ni++].[H][C@@]1(CCC([O-])=O)\C2=C\C3=C(CC([O-])=O)C(CCC([O-])=O)=C([N-]3)\C=C3/[N-]\C(=C/C4=N/C(=C\C(=N2)[C@@]1(C)CC([O-])=O)/[C@@]([H])(CCC([O-])=O)[C@]4(C)CC([O-])=O)C(CC([O-])=O)=C3CCC([O-])=O
InChI Identifier
InChI=1S/C42H46N4O16.Ni/c1-41(17-39(59)60)23(5-9-35(51)52)29-14-27-21(11-37(55)56)19(3-7-33(47)48)25(43-27)13-26-20(4-8-34(49)50)22(12-38(57)58)28(44-26)15-31-42(2,18-40(61)62)24(6-10-36(53)54)30(46-31)16-32(41)45-29;/h13-16,23-24H,3-12,17-18H2,1-2H3,(H10,43,44,45,46,47,48,49,50,51,52,53,54,55,56,57,58,59,60,61,62);/q;+2/p-10/t23-,24-,41+,42+;/m1./s1
InChI KeyCSCBRZIGJLRQGM-QIISWYHFSA-D