CHEBI:199467 - Brasilinolide 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 Brasilinolide C
ChEBI ID CHEBI:199467
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C49H88O20
Net Charge 0
Average Mass 997.223
Monoisotopic Mass 996.58690
InChI InChI=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
InChIKey GCFWHLMSTULBNF-WRVUTUOTSA-N
SMILES O=C1O[C@@H]([C@H]([C@@H]2O[C@H]2[C@@H](O)CCC[C@@H](O)C[C@H](O)C[C@H]3O[C@](C[C@H]([C@@H](CC[C@@H](C[C@H](C[C@H](CC=C1)O)O)O)C)O)(O)[C@H](O)[C@H](C3)O)C)[C@H]([C@@H](O)[C@@H]([C@@H](O)[C@H]([C@@H](O[C@@H]4O[C@H]([C@@H](O)[C@H](C4)O)C)C)C)C)C
Metabolite of Species Details
Nocardia brasiliensis (NCBI:txid37326) See: PubMed
ChEBI Ontology
Outgoing 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 Xref Database
10180178 ChemSpider
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