CHEBI:208325 - Cyclic trichrysobactin

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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 Cyclic trichrysobactin
ChEBI ID CHEBI:208325
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C48H63N9O18
Net Charge 0
Average Mass 1054.077
Monoisotopic Mass 1053.42911
InChI InChI=1S/C48H63N9O18/c49-19-4-1-13-28(52-40(64)25-10-7-16-34(58)37(25)61)43(67)55-31-22-73-47(71)33(57-45(69)30(15-3-6-21-51)54-42(66)27-12-9-18-36(60)39(27)63)24-75-48(72)32(23-74-46(31)70)56-44(68)29(14-2-5-20-50)53-41(65)26-11-8-17-35(59)38(26)62/h7-12,16-18,28-33,58-63H,1-6,13-15,19-24,49-51H2,(H,52,64)(H,53,65)(H,54,66)(H,55,67)(H,56,68)(H,57,69)/t28-,29-,30-,31+,32+,33+/m1/s1
InChIKey UCQNSMWQRQITLO-OKYIMTKNSA-N
SMILES O=C1OC[C@H](NC(=O)[C@H](NC(=O)C2=C(O)C(O)=CC=C2)CCCCN)C(=O)OC[C@@H](C(OC[C@@H]1NC(=O)[C@H](NC(=O)C3=C(O)C(O)=CC=C3)CCCCN)=O)NC(=O)[C@H](NC(=O)C4=C(O)C(O)=CC=C4)CCCCN
Metabolite of Species Details
Dickeya (NCBI:txid204037) 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 Cyclic trichrysobactin (CHEBI:208325) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
N-[(2R)-6-amino-1-[[(3S,7S,11S)-7,11-bis[[(2R)-6-amino-2-[(2,3-dihydroxybenzoyl)amino]hexanoyl]amino]-2,6,10-trioxo-1,5,9-trioxacyclododec-3-yl]amino]-1-oxohexan-2-yl]-2,3-dihydroxybenzamide
Manual Xref Database
78437364 ChemSpider
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