EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:227795 - Spiroterreusnoid A

ChEBI IDCHEBI:227795
ChEBI NameSpiroterreusnoid A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H42O9
Net Charge0
Average Mass546.657
Monoisotopic Mass546.28288
SMILESC=C1C[C@H]2[C@]3(C)CCC4(O[C@@H](C)[C@H](C)O4)C(C)(C)[C@H]3C(=O)[C@@H](O)[C@]2(C)[C@@H]2C(=O)O[C@](C)(C(=O)OC)C(=O)[C@]12C
InChIInChI=1S/C30H42O9/c1-14-13-17-26(6)11-12-30(37-15(2)16(3)38-30)25(4,5)19(26)18(31)21(32)28(17,8)20-22(33)39-29(9,24(35)36-10)23(34)27(14,20)7/h15-17,19-21,32H,1,11-13H2,2-10H3/t15-,16-,17-,19+,20+,21+,26-,27+,28-,29-/m0/s1
InChIKeyNLUPEKNVASDPQD-PIPNHUANSA-N
Species of MetaboliteComponentSourceComments
Aspergillus (ncbitaxon:5052) - PubMed (31203103)
ChEBI Ontology
Outgoing Relation(s)
Spiroterreusnoid A (CHEBI:227795) is a oxo steroid (CHEBI:35789)
IUPAC Name 
methyl (2'S,4S,4'aS,4'bS,5S,5'S,6'aS,10'aS,10'bS,12'aS)-5'-hydroxy-2',4,4'b,5,7',7',10'a,12'a-octamethyl-12'-methylidene-1',4',6'-trioxospiro[1,3-dioxolane-2,8'-5,6a,9,10,10b,11-hexahydro-4aH-naphtho[1,2-h]isochromene]-2'-carboxylate