EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:227404 - Applanoic acid B

Default Structure
ChEBI IDCHEBI:227404
ChEBI NameApplanoic acid B
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC30H40O8
Net Charge0
Average Mass528.642
Monoisotopic Mass528.27232
SMILESC/C(=C\C(=O)C[C@H](C)C(=O)O)[C@H]1C[C@@H](O)[C@@]2(C)[C@]3(O)C(=O)C[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC(=O)[C@]12C
InChIInChI=1S/C30H40O8/c1-15(10-17(31)11-16(2)25(36)37)18-12-23(34)29(7)28(18,6)22(33)14-20-27(5)9-8-21(32)26(3,4)19(27)13-24(35)30(20,29)38/h10,14,16,18-19,23,34,38H,8-9,11-13H2,1-7H3,(H,36,37)/b15-10+/t16-,18+,19-,23+,27-,28-,29+,30+/m0/s1
InChIKeyZPBDWFAEEABCPK-FOOBSJQJSA-N
Species of MetaboliteComponentSourceComments
Ganoderma applanatum (ncbitaxon:29884) - PubMed (30390604)
ChEBI Ontology
Outgoing Relation(s)
Applanoic acid B (CHEBI:227404) is a triterpenoid (CHEBI:36615)
IUPAC Name 
(E,2S)-6-[(5R,8S,10S,13R,14S,15R,17R)-8,15-dihydroxy-4,4,10,13,14-pentamethyl-3,7,12-trioxo-2,5,6,15,16,17-hexahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxohept-5-enoic acid