CHEBI:176252 - Fasciculic acid A

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name Fasciculic acid A
ChEBI ID CHEBI:176252
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C36H60O8
Net Charge 0
Average Mass 620.868
Monoisotopic Mass 620.42882
InChI InChI=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
InChIKey VOAJMYUEWCGJID-VIEGMHJXSA-N
SMILES O([C@@H]1C[C@]2([C@](C([C@H]1O)(C)C)(CCC=3[C@]4([C@@]([C@](CC4)([C@@H](CC[C@@H](O)C(O)(C)C)C)[H])(CCC23)C)C)[H])C)C(=O)CC(O)(CC(O)=O)C
ChEBI Ontology
Outgoing 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
Manual Xref Database
78437532 ChemSpider
View more database links