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CHEBI:227089 - 11-oxo-12_-acetoxy-4,4-dimethyl-24-methylene-5_-cholesta-8,14-diene-2_,3_-diol

ChEBI IDCHEBI:227089
ChEBI Name11-oxo-12_-acetoxy-4,4-dimethyl-24-methylene-5_-cholesta-8,14-diene-2_,3_-diol
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC32H48O5
Net Charge0
Average Mass512.731
Monoisotopic Mass512.35017
SMILESC=C(CC[C@@H](C)[C@H]1CC=C2C3=C(C(=O)[C@H](OC(C)=O)[C@@]21C)[C@@]1(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]1CC3)C(C)C
InChIInChI=1S/C32H48O5/c1-17(2)18(3)10-11-19(4)22-13-14-23-21-12-15-25-30(6,7)28(36)24(34)16-31(25,8)26(21)27(35)29(32(22,23)9)37-20(5)33/h14,17,19,22,24-25,28-29,34,36H,3,10-13,15-16H2,1-2,4-9H3/t19-,22-,24-,25+,28+,29+,31+,32-/m1/s1
InChIKeyZJDHCHLZXRDROE-LELMVLBBSA-N
Species of MetaboliteComponentSourceComments
Penicilliumspecies (ncbitaxon:5081) - DOI (10.6023/cjoc201401014)
ChEBI Ontology
Outgoing Relation(s)
11-oxo-12_-acetoxy-4,4-dimethyl-24-methylene-5_-cholesta-8,14-diene-2_,3_-diol (CHEBI:227089) is a ergostanoid (CHEBI:50403)
IUPAC Name 
[(2R,3R,5R,10S,12R,13R,17R)-2,3-dihydroxy-4,4,10,13-tetramethyl-17-[(2R)-6-methyl-5-methylideneheptan-2-yl]-11-oxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[a]phenanthren-12-yl] acetate
Manual XrefsDatabases
2280612ChemSpider