CHEBI:209081 - Imaqobactin

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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 Imaqobactin
ChEBI ID CHEBI:209081
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C41H71N7O17
Net Charge 0
Average Mass 934.051
Monoisotopic Mass 933.49064
InChI InChI=1S/C41H71N7O17/c1-5-6-7-8-9-10-11-12-13-18-30(52)42-27(16-14-19-47(63)23-50)34(54)25(3)36(56)44-29(22-49)38(58)43-28-17-15-20-48(64)31(53)21-24(2)65-41(62)33(35(55)40(60)61)46-39(59)32(26(4)51)45-37(28)57/h23-29,32-35,49,51,54-55,63-64H,5-22H2,1-4H3,(H,42,52)(H,43,58)(H,44,56)(H,45,57)(H,46,59)(H,60,61)/t24?,25-,26+,27-,28+,29-,32-,33-,34-,35+/m0/s1
InChIKey WZPRZQBNZCRJBK-JDQYVFBZSA-N
SMILES O=C1OC(CC(=O)N(O)CCC[C@H](C(N[C@H](C(N[C@H]1[C@@H](O)C(=O)O)=O)[C@H](O)C)=O)NC(=O)[C@@H](NC(=O)[C@H]([C@H](O)[C@@H](NC(=O)CCCCCCCCCCC)CCCN(O)C=O)C)CO)C
Metabolite of Species Details
Variovorax (NCBI:txid34072) 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 Imaqobactin (CHEBI:209081) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
(2R)-2-[(3S,6S,9R)-9-[[(2S)-2-[[(2S,3S,4S)-4-(dodecanoylamino)-7-[ormyl(hydroxy)amino]-3-hydroxy-2-methylheptanoyl]amino]-3-hydroxypropanoyl]amino]-13-hydroxy-6-[(1R)-1-hydroxyethyl]-16-methyl-2,5,8,14-tetraoxo-1-oxa-4,7,13-triazacyclohexadec-3-yl]-2-hydroxyacetic acid
Manual Xref Database
65323298 ChemSpider
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