CHEBI:212663 - Borrelidin E

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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 Borrelidin E
ChEBI ID CHEBI:212663
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C28H43NO7
Net Charge 0
Average Mass 505.652
Monoisotopic Mass 505.30395
InChI InChI=1S/C28H43NO7/c1-16-12-17(2)26(32)18(3)13-19(4)27(33)20(15-29)8-5-6-11-24(36-25(31)14-23(16)30)21-9-7-10-22(21)28(34)35/h5-6,8,16-19,21-24,26-27,30,32-33H,7,9-14H2,1-4H3,(H,34,35)/b6-5+,20-8-/t16-,17+,18-,19-,21+,22+,23-,24-,26-,27+/m0/s1
InChIKey JYDQFLOVUQYSLP-KPZLOJHTSA-N
SMILES O=C1O[C@H]([C@H]2[C@H](C(=O)O)CCC2)CC=CC=C(C#N)[C@H](O)[C@@H](C)C[C@@H]([C@H]([C@@H](C[C@@H]([C@H](C1)O)C)C)O)C
Metabolite of Species Details
Nocardiopsis (NCBI:txid2013) See: PubMed
ChEBI Ontology
Outgoing Borrelidin E (CHEBI:212663) is a macrolide (CHEBI:25106)
IUPAC Name
(1R,2R)-2-[(2S,4E,6Z,8R,9S,11S,12S,13R,15S,16S)-7-cyano-8,12,16-trihydroxy-9,11,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6-dien-2-yl]cyclopentane-1-carboxylic acid
Manual Xref Database
78441739 ChemSpider
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