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CHEBI:218483 - Ferrocin A

ChEBI IDCHEBI:218483
ChEBI NameFerrocin A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC51H84N13O18.Fe
Net Charge0
Average Mass1223.151
Monoisotopic Mass1222.54067
SMILESCCCCCC/C=C\CC(=O)N[C@H]1COC(=O)CNC(=O)C(CCCN([O-])C(C)=O)NC(=O)CNC(=O)[C@H](C)NCC(CCCN([O-])C(C)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](C(C)C)NC(=O)CNC(=O)C(CCCN([O-])C(C)=O)NC1=O.[Fe+3]
InChIInChI=1S/C51H84N13O18.Fe/c1-8-9-10-11-12-13-14-21-41(69)58-40-30-82-44(72)28-55-47(74)37(19-16-23-63(80)34(6)67)57-42(70)26-53-46(73)32(4)52-25-36(18-15-22-62(79)33(5)66)56-49(76)39(29-65)60-51(78)45(31(2)3)61-43(71)27-54-48(75)38(59-50(40)77)20-17-24-64(81)35(7)68;/h13-14,31-32,36-40,45,52,65H,8-12,15-30H2,1-7H3,(H,53,73)(H,54,75)(H,55,74)(H,56,76)(H,57,70)(H,58,69)(H,59,77)(H,60,78)(H,61,71);/q-3;+3/b14-13-;/t32-,36?,37?,38?,39-,40-,45+;/m0./s1
InChIKeyGAPCDFHDLGNEMA-QKILJWLESA-N
Species of MetaboliteComponentSourceComments
Pseudomonas (ncbitaxon:286) - PubMed (8468244)
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
Ferrocin A (CHEBI:218483) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
iron(3+);(Z)-N-[(12S,18S,21R,30S)-6,15,27-tris[3-[acetyl(oxido)amino]propyl]-18-(hydroxymethyl)-12-methyl-2,5,8,11,17,20,23,26,29-nonaoxo-21-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]dec-3-enamide
Manual XrefsDatabases
78444992ChemSpider