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CHEBI:203616 - Xylariacin B

ChEBI IDCHEBI:203616
ChEBI NameXylariacin B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC29H48O6
Net Charge0
Average Mass492.697
Monoisotopic Mass492.34509
SMILESCC(C)CC(=O)O[C@@H]1[C@@H](O)[C@]2(C)C3=C(CC[C@H]2C(C)(C)[C@H]1O)[C@]1(C)[C@H](O)C[C@H]([C@H](C)O)[C@@]1(C)CC3
InChIInChI=1S/C29H48O6/c1-15(2)13-22(32)35-23-24(33)26(4,5)20-10-9-18-17(28(20,7)25(23)34)11-12-27(6)19(16(3)30)14-21(31)29(18,27)8/h15-16,19-21,23-25,30-31,33-34H,9-14H2,1-8H3/t16-,19+,20-,21+,23-,24-,25+,27+,28+,29+/m0/s1
InChIKeyNAWICOZJQOPHPP-WVMLSCPJSA-N
Species of MetaboliteComponentSourceComments
Xylaria (ncbitaxon:37991) - DOI (10.1002/hlca.201000220)
ChEBI Ontology
Outgoing Relation(s)
Xylariacin B (CHEBI:203616) is a steroid ester (CHEBI:47880)
IUPAC Name 
[(1S,2S,3R,5S,10S,13R,14R,15R,17S)-1,3,15-trihydroxy-17-[(1S)-1-hydroxyethyl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl] 3-methylbutanoate
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78440955ChemSpider