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CHEBI:227583 - L681512-3

ChEBI IDCHEBI:227583
ChEBI NameL681512-3
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC48H80O12S
Net Charge0
Average Mass881.223
Monoisotopic Mass880.53705
SMILESCCCCCCCCCCCCCC(O)CC(=O)O[C@@H]1C[C@]2(C)C3=C(CC[C@H]2C(C)(C)[C@H]1OS(=O)(=O)O)C1=CC[C@H](C(C)CCC2(C(C)(C)O)CO2)[C@@]1(C)[C@@H](OC(C)=O)[C@@H]3O
InChIInChI=1S/C48H80O12S/c1-10-11-12-13-14-15-16-17-18-19-20-21-33(50)28-39(51)59-37-29-46(8)38(44(4,5)42(37)60-61(54,55)56)25-22-34-36-24-23-35(31(2)26-27-48(30-57-48)45(6,7)53)47(36,9)43(58-32(3)49)41(52)40(34)46/h24,31,33,35,37-38,41-43,50,52-53H,10-23,25-30H2,1-9H3,(H,54,55,56)/t31?,33?,35-,37-,38+,41-,42+,43+,46+,47-,48?/m1/s1
InChIKeySDQOGVWVNYFQPK-ANIQVBTNSA-N
Species of MetaboliteComponentSourceComments
Fusarium (ncbitaxon:5506) - PubMed (10656577)
ChEBI Ontology
Outgoing Relation(s)
L681512-3 (CHEBI:227583) is a ergostanoid (CHEBI:50403)
IUPAC Name 
[(2R,3R,5R,10S,11R,12R,13R,17R)-12-acetyloxy-11-hydroxy-17-[4-[2-(2-hydroxypropan-2-yl)oxiran-2-yl]butan-2-yl]-4,4,10,13-tetramethyl-3-sulooxy-1,2,3,5,6,7,11,12,16,17-decahydrocyclopenta[a]phenanthren-2-yl] 3-hydroxyhexadecanoate
Manual XrefsDatabases
78443748ChemSpider