EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:199467 - Brasilinolide C

ChEBI IDCHEBI:199467
ChEBI NameBrasilinolide C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC49H88O20
Net Charge0
Average Mass997.223
Monoisotopic Mass996.58690
SMILESC[C@H]([C@@H](O)[C@@H](C)[C@H](C)O[C@H]1C[C@H](O)[C@H](O)[C@H](C)O1)[C@H](O)[C@H](C)[C@H]1OC(=O)/C=C/C[C@H](O)C[C@H](O)C[C@@H](O)CC[C@@H](C)[C@H](O)C[C@]2(O)O[C@H](C[C@@H](O)C[C@H](O)CCC[C@H](O)[C@@H]3O[C@H]3[C@@H]1C)C[C@H](O)[C@H]2O
InChIInChI=1S/C49H88O20/c1-23-14-15-32(52)18-33(53)16-31(51)11-9-13-40(59)67-45(26(4)43(61)25(3)42(60)24(2)28(6)65-41-21-37(56)44(62)29(7)66-41)27(5)46-47(68-46)36(55)12-8-10-30(50)17-34(54)19-35-20-38(57)48(63)49(64,69-35)22-39(23)58/h9,13,23-39,41-48,50-58,60-64H,8,10-12,14-22H2,1-7H3/b13-9+/t23-,24+,25-,26+,27-,28+,29+,30-,31+,32+,33+,34+,35-,36+,37+,38+,39-,41-,42+,43+,44-,45-,46+,47+,48-,49+/m1/s1
InChIKeyGCFWHLMSTULBNF-WRVUTUOTSA-N
Species of MetaboliteComponentSourceComments
Nocardia brasiliensis (ncbitaxon:37326) - PubMed (14987008)
ChEBI Ontology
Outgoing Relation(s)
Brasilinolide C (CHEBI:199467) is a macrolide (CHEBI:25106)
IUPAC Name 
(1R,3S,5R,9S,10S,12S,13R,14R,17E,20S,22R,24S,27R,28R,30S,31R,32S)-14-[(2S,3S,4R,5R,6R,7S)-7-[(2R,4S,5S,6S)-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,5-dihydroxy-4,6-dimethyloctan-2-yl]-3,5,9,20,22,24,28,30,31,32-decahydroxy-13,27-dimethyl-11,15,34-trioxatricyclo[28.3.1.010,12]tetratriacont-17-en-16-one
Manual XrefsDatabases
10180178ChemSpider