CHEBI:226906 - Amphi-enterobactin C12-OH

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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 Amphi-enterobactin C12-OH
ChEBI ID CHEBI:226906
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C45H54N4O19
Net Charge 0
Average Mass 954.936
Monoisotopic Mass 954.33823
InChI InChI=1S/C45H54N4O19/c1-2-3-4-5-6-7-8-12-24(50)19-35(54)46-28-20-65-43(62)30(48-40(59)26-14-10-17-33(52)37(26)56)22-67-45(64)31(49-41(60)27-15-11-18-34(53)38(27)57)23-68-44(63)29(21-66-42(28)61)47-39(58)25-13-9-16-32(51)36(25)55/h9-11,13-18,24,28-31,50-53,55-57H,2-8,12,19-23H2,1H3,(H,46,54)(H,47,58)(H,48,59)(H,49,60)
InChIKey AFBSGQPOTIOCSW-UHFFFAOYSA-N
SMILES O=C1OCC(NC(=O)C2=C(O)C(O)=CC=C2)C(=O)OCC(NC(=O)CC(O)CCCCCCCCC)C(=O)OCC(C(OCC1NC(=O)C3=C(O)C(O)=CC=C3)=O)NC(=O)C4=C(O)C(O)=CC=C4
Metabolite of Species Details
Vibrio (NCBI:txid662) 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 Amphi-enterobactin C12-OH (CHEBI:226906) is a cyclodepsipeptide (CHEBI:35213)
IUPAC Name
N-[11,15-bis[(2,3-dihydroxybenzoyl)amino]-7-(3-hydroxydodecanoylamino)-2,6,10,14-tetraoxo-1,5,9,13-tetraoxacyclohexadec-3-yl]-2,3-dihydroxybenzamide
Manual Xref Database
32674681 ChemSpider
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