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CHEBI:176252 - Fasciculic acid A

Default Structure
ChEBI IDCHEBI:176252
ChEBI NameFasciculic acid A
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC36H60O8
Net Charge0
Average Mass620.868
Monoisotopic Mass620.42882
SMILES[H][C@@]12CCC3=C(CC[C@@]4(C)[C@@]3(C)CC[C@]4([H])[C@H](C)CC[C@@H](O)C(C)(C)O)[C@@]1(C)C[C@@H](OC(=O)CC(C)(O)CC(=O)O)[C@H](O)C2(C)C
InChIInChI=1S/C36H60O8/c1-21(10-13-27(37)32(4,5)42)22-14-16-36(9)24-11-12-26-31(2,3)30(41)25(44-29(40)20-33(6,43)19-28(38)39)18-34(26,7)23(24)15-17-35(22,36)8/h21-22,25-27,30,37,41-43H,10-20H2,1-9H3,(H,38,39)/t21-,22-,25-,26+,27-,30+,33?,34-,35-,36+/m1/s1
InChIKeyVOAJMYUEWCGJID-VIEGMHJXSA-N
ChEBI Ontology
Outgoing Relation(s)
Fasciculic acid A (CHEBI:176252) is a triterpenoid (CHEBI:36615)
IUPAC Name 
5-[[(2R,3R,5R,10S,13R,14R,17R)-17-[(2R,5R)-5,6-dihydroxy-6-methylheptan-2-yl]-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl]oxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
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