EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:189325 - Borrelidin B

ChEBI IDCHEBI:189325
ChEBI NameBorrelidin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H47NO6
Net Charge0
Average Mass493.685
Monoisotopic Mass493.34034
SMILES[H][C@@]1([C@]2([H])CCC[C@H]2C(=O)O)C/C=C/C=C(/CN)[C@H](O)[C@@H](C)C[C@H](C)C[C@H](C)C[C@H](C)[C@@H](O)CC(=O)O1
InChIInChI=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
InChIKeyHSRFFKHGZLNWNZ-UGKRXNSESA-N
Species of MetaboliteComponentSourceComments
Arabidopsis thaliana (ncbitaxon:3702) leaf (BTO:0000713) MetaboLights (MTBLS3997)
ChEBI Ontology
Outgoing Relation(s)
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 XrefsDatabases
58132362ChemSpider
Registry NumbersSources
CAS:97328-86-4ChemIDplus