CHEBI:212652 - Borrelidin C

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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 C
ChEBI ID CHEBI:212652
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/c1-16-9-17(2)11-19(4)27(33)20(15-29)7-5-6-8-25(22-12-21(30)13-23(22)28(34)35)36-26(32)14-24(31)18(3)10-16/h5-7,16-19,21-25,27,30-31,33H,8-14H2,1-4H3,(H,34,35)/t16-,17+,18-,19-,21-,22+,23+,24-,25-,27+/m0/s1
InChIKey XPAMOXHOVDBZNA-BSRFWFHSSA-N
SMILES O=C1O[C@H]([C@H]2[C@H](C(=O)O)C[C@H](C2)O)CC=CC=C(C#N)[C@H](O)[C@@H](C)C[C@@H](C[C@@H](C[C@@H]([C@H](C1)O)C)C)C
Metabolite of Species Details
Nocardiopsis (NCBI:txid2013) See: PubMed
ChEBI Ontology
Outgoing Borrelidin C (CHEBI:212652) is a macrolide (CHEBI:25106)
IUPAC Name
(1R,2R,4S)-2-[(2S,8R,9S,11R,13S,15S,16S)-7-cyano-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6-dien-2-yl]-4-hydroxycyclopentane-1-carboxylic acid