CHEBI:206415 - Ferrocin C/D

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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 C/D
ChEBI ID CHEBI:206415
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C54H90N13O18.Fe
Net Charge 0
Average Mass 1265.232
Monoisotopic Mass 1264.58761
InChI InChI=1S/C54H90N13O18.Fe/c1-8-12-13-14-15-16-17-24-41(69)61-40-33-85-47(75)31-58-50(77)37(22-19-26-66(83)45(73)10-3)60-42(70)29-56-49(76)35(7)55-28-36(21-18-25-65(82)44(72)9-2)59-52(79)39(32-68)63-54(81)48(34(5)6)64-43(71)30-57-51(78)38(62-53(40)80)23-20-27-67(84)46(74)11-4;/h16-17,34-40,48,55,68H,8-15,18-33H2,1-7H3,(H,56,76)(H,57,78)(H,58,77)(H,59,79)(H,60,70)(H,61,69)(H,62,80)(H,63,81)(H,64,71);/q-3;+3/b17-16-;/t35-,36?,37?,38?,39-,40-,48+;/m0./s1
InChIKey RMTLRGLVFMRELD-ZHMJLKBJSA-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)CC)=O)NC(=O)C/C=C\CCCCCC)=O)CCCN([O-])C(=O)CC)C)CCCN([O-])C(=O)CC)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 C/D (CHEBI:206415) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(Z)-N-[(12S,18S,21R,30S)-18-(hydroxymethyl)-12-methyl-6,15,27-tris[3-[oxido(propanoyl)amino]propyl]-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;iron(3+)
Manual Xref Database
78444993 ChemSpider
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