EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:212425 - Ferrocin B

ChEBI IDCHEBI:212425
ChEBI NameFerrocin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC51H84N13O19.Fe
Net Charge0
Average Mass1239.150
Monoisotopic Mass1238.53558
SMILESCCCCCC/C=C\CC(=O)N[C@H]1COC(=O)CNC(=O)C(CCCN([O-])C(C)=O)NC(=O)CNC(=O)[C@H](CO)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/C51H84N13O19.Fe/c1-7-8-9-10-11-12-13-20-41(70)58-40-30-83-44(73)27-55-46(74)36(18-15-22-63(81)33(5)68)57-42(71)25-54-48(76)38(28-65)52-24-35(17-14-21-62(80)32(4)67)56-49(77)39(29-66)60-51(79)45(31(2)3)61-43(72)26-53-47(75)37(59-50(40)78)19-16-23-64(82)34(6)69;/h12-13,31,35-40,45,52,65-66H,7-11,14-30H2,1-6H3,(H,53,75)(H,54,76)(H,55,74)(H,56,77)(H,57,71)(H,58,70)(H,59,78)(H,60,79)(H,61,72);/q-3;+3/b13-12-;/t35?,36?,37?,38-,39-,40-,45+;/m0./s1
InChIKeyNAGWAVXPMGJERZ-TUFURUPOSA-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 B (CHEBI:212425) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name 
iron(3+);(Z)-N-[(12S,18S,21R,30S)-6,15,27-tris[3-[acetyl(oxido)amino]propyl]-12,18-bis(hydroxymethyl)-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
78444991ChemSpider