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CHEBI:227967 - Fomitopsin I

Default Structure
ChEBI IDCHEBI:227967
ChEBI NameFomitopsin I
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC37H56O8
Net Charge0
Average Mass628.847
Monoisotopic Mass628.39752
SMILESC=C(CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC(=O)[C@]12C)[C@@]1(C)CC[C@@H](OC(=O)C[C@@](C)(O)CC(=O)O)C(C)(C)[C@@H]1CC3)[C@H](C)C(=O)O
InChIInChI=1S/C37H56O8/c1-21(23(3)32(42)43)10-11-22(2)24-14-17-36(8)25-12-13-27-33(4,5)29(45-31(41)20-34(6,44)19-30(39)40)15-16-35(27,7)26(25)18-28(38)37(24,36)9/h22-24,27,29,44H,1,10-20H2,2-9H3,(H,39,40)(H,42,43)/t22-,23+,24-,27+,29-,34+,35-,36+,37+/m1/s1
InChIKeyVCMYLLAGZPABJS-JNCQZVGLSA-N
Species of MetaboliteComponentSourceComments
Fomitopsisspecies (ncbitaxon:1905291) - DOI (10.1016/j.phytol.2018.12.006)
ChEBI Ontology
Outgoing Relation(s)
Fomitopsin I (CHEBI:227967) is a triterpenoid (CHEBI:36615)
IUPAC Name 
(2S,6R)-6-[(3R,5R,10S,13R,14S,17R)-3-[(3S)-4-carboxy-3-hydroxy-3-methylbutanoyl]oxy-4,4,10,13,14-pentamethyl-12-oxo-1,2,3,5,6,7,11,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-3-methylideneheptanoic acid