CHEBI:189325 - Borrelidin 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 Borrelidin B
ChEBI ID CHEBI:189325
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C28H47NO6
Net Charge 0
Average Mass 493.685
Monoisotopic Mass 493.34034
InChI InChI=1S/C28H47NO6/c1-17-12-18(2)14-20(4)27(32)21(16-29)8-5-6-11-25(22-9-7-10-23(22)28(33)34)35-26(31)15-24(30)19(3)13-17/h5-6,8,17-20,22-25,27,30,32H,7,9-16,29H2,1-4H3,(H,33,34)/b6-5+,21-8-/t17-,18+,19-,20-,22+,23+,24-,25-,27+/m0/s1
InChIKey HSRFFKHGZLNWNZ-UGKRXNSESA-N
SMILES O1[C@]([C@]2([C@@H](CCC2)C(O)=O)[H])(CC=CC=C([C@H](O)[C@H](C[C@@H](C[C@@H](C[C@@H]([C@@H](O)CC1=O)C)C)C)C)CN)[H]
Metabolite of Species Details
Arabidopsis thaliana (NCBI:txid3702) Found in leaf (BTO:0000713). See: MetaboLights Study
ChEBI Ontology
Outgoing Borrelidin B (CHEBI:189325) is a macrolide (CHEBI:25106)
IUPAC Name
(1R,2R)-2-[(2S,4E,6Z,8R,9S,11R,13S,15S,16S)-7-(aminomethyl)-8,16-dihydroxy-9,11,13,15-tetramethyl-18-oxo-1-oxacyclooctadeca-4,6-dien-2-yl]cyclopentane-1-carboxylic acid
Manual Xref Database
58132362 ChemSpider
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Registry Number Type Source
97328-86-4 CAS Registry Number ChemIDplus