EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:198579 - Bionectriol C

ChEBI IDCHEBI:198579
ChEBI NameBionectriol C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC46H82O17
Net Charge0
Average Mass907.145
Monoisotopic Mass906.55520
SMILESCC[C@H](C)C[C@H](C)C[C@H](C)[C@@H](O[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O)[C@@H](C)/C=C(\C)[C@@H](O)[C@@H](C)/C=C(\C)[C@@H](O)[C@@H](C)/C=C(\C)[C@@H](O)[C@@H](C)C(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C46H82O17/c1-13-22(2)14-23(3)15-29(9)44(63-46-43(58)42(57)41(56)35(62-46)21-60-32(12)48)30(10)18-27(7)37(52)25(5)16-24(4)36(51)26(6)17-28(8)38(53)31(11)45(59)61-20-34(50)40(55)39(54)33(49)19-47/h16-18,22-23,25-26,29-31,33-44,46-47,49-58H,13-15,19-21H2,1-12H3/b24-16+,27-18+,28-17+/t22-,23-,25-,26-,29-,30-,31+,33+,34+,35+,36+,37-,38+,39+,40+,41+,42-,43-,44+,46-/m0/s1
InChIKeyYUDXYSNVXULMCC-POPUYQJTSA-N
Species of MetaboliteComponentSourceComments
Clonostachys rosea (ncbitaxon:29856) - PubMed (25302529)
ChEBI Ontology
Outgoing Relation(s)
Bionectriol C (CHEBI:198579) is a sesterterpenoid (CHEBI:26660)
IUPAC Name 
[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] (2R,3S,4E,6S,7S,8E,10S,11S,12E,14S,15R,16S,18S,20S)-15-[(2R,3S,4S,5S,6R)-6-(acetyloxymethyl)-3,4,5-trihydroxyoxan-2-yl]oxy-3,7,11-trihydroxy-2,4,6,8,10,12,14,16,18,20-decamethyldocosa-4,8,12-trienoate
Manual XrefsDatabases
78440014ChemSpider