CHEBI:212425 - Ferrocin B

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Ferrocin B
ChEBI ID CHEBI:212425
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C51H84N13O19.Fe
Net Charge 0
Average Mass 1239.150
Monoisotopic Mass 1238.53558
InChI InChI=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
InChIKey NAGWAVXPMGJERZ-TUFURUPOSA-N
SMILES [Fe+3].O=C1N[C@H](C(=O)NC(CN[C@H](C(=O)NCC(=O)NC(C(=O)NCC(OC[C@@H](C(NC(C(NCC(N[C@@H]1C(C)C)=O)=O)CCCN([O-])C(=O)C)=O)NC(=O)C/C=C\CCCCCC)=O)CCCN([O-])C(=O)C)CO)CCCN([O-])C(=O)C)CO
Metabolite of Species Details
Pseudomonas (NCBI:txid286) See: PubMed
Roles Classification
Chemical Role(s): Bronsted base
A molecular entity capable of accepting a hydron from a donor (Bronsted acid).
(via organic amino compound )
View more via ChEBI Ontology
ChEBI Ontology
Outgoing 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 Xref Database
78444991 ChemSpider
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