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CHEBI:227534 - 7beta-schinalactone C

Default Structure
ChEBI IDCHEBI:227534
ChEBI Name7beta-schinalactone C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H46O6
Net Charge0
Average Mass502.692
Monoisotopic Mass502.32944
SMILESCC1=CC[C@@H]([C@@H](C)[C@H]2CC[C@@]3(C)C4[C@@H](O)C[C@@H](C(C)(C)O)[C@@]5(CCC(=O)O)C[C@@]45CC[C@]23C)OC1=O
InChIInChI=1S/C30H46O6/c1-17-7-8-21(36-25(17)34)18(2)19-9-11-28(6)24-20(31)15-22(26(3,4)35)29(12-10-23(32)33)16-30(24,29)14-13-27(19,28)5/h7,18-22,24,31,35H,8-16H2,1-6H3,(H,32,33)/t18-,19+,20-,21-,22-,24?,27+,28-,29+,30-/m0/s1
InChIKeyXVVIALHUFUMZHK-BUKIIMHLSA-N
Species of MetaboliteComponentSourceComments
Penicillium (ncbitaxon:5073) - PubMed (30476897)
ChEBI Ontology
Outgoing Relation(s)
7beta-schinalactone C (CHEBI:227534) is a triterpenoid (CHEBI:36615)
IUPAC Name 
3-[(1S,4R,5R,8S,10S,12R,13R)-10-hydroxy-12-(2-hydroxypropan-2-yl)-4,8-dimethyl-5-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid