CHEBI:208828 - N-acetylborrelidin B

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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 N-acetylborrelidin B
ChEBI ID CHEBI:208828
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C30H49NO7
Net Charge 0
Average Mass 535.722
Monoisotopic Mass 535.35090
InChI InChI=1S/C30H49NO7/c1-18-13-19(2)15-21(4)29(35)23(17-31-22(5)32)9-6-7-12-27(24-10-8-11-25(24)30(36)37)38-28(34)16-26(33)20(3)14-18/h6-7,9,18-21,24-27,29,33,35H,8,10-17H2,1-5H3,(H,31,32)(H,36,37)/b7-6+,23-9+/t18-,19+,20-,21-,24+,25+,26-,27-,29+/m0/s1
InChIKey WQTIQBNENBKLFZ-PLLLQYMDSA-N
SMILES O=C1O[C@H]([C@H]2[C@H](C(=O)O)CCC2)CC=CC=C([C@H](O)[C@@H](C)C[C@@H](C[C@@H](C[C@@H]([C@H](C1)O)C)C)C)CNC(=O)C
Metabolite of Species Details
Streptomyces (NCBI:txid1883) See: PubMed
ChEBI Ontology
Outgoing N-acetylborrelidin B (CHEBI:208828) is a macrolide (CHEBI:25106)
IUPAC Name
(1R,2R)-2-[(2S,4E,6E,8R,9S,11R,13S,15S,16S)-7-(acetamidomethyl)-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6-dien-2-yl]cyclopentane-1-carboxylic acid