Astraodoric acid A (CHEBI:221945)

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CHEBI:221945 - Astraodoric acid A

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ChEBI ID	CHEBI:221945
ChEBI Name	Astraodoric acid A
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C32H48O5
Net Charge	0
Average Mass	512.731
Monoisotopic Mass	512.35017
SMILES	CC(=O)O[C@@H](C/C=C(\C)C(=O)O)[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3
InChI	InChI=1S/C32H48O5/c1-19(28(35)36)9-11-25(37-21(3)33)20(2)22-13-17-32(8)24-10-12-26-29(4,5)27(34)15-16-30(26,6)23(24)14-18-31(22,32)7/h9,20,22,25-26H,10-18H2,1-8H3,(H,35,36)/b19-9+/t20-,22+,25-,26-,30+,31+,32-/m0/s1
InChIKey	GEVSLAUNZNQKOU-KDWUTSDDSA-N

Species of Metabolite	Component	Source	Comments
Astraeus odoratus (ncbitaxon:265491)	-	PubMed (22957940)

ChEBI Ontology

Outgoing Relation(s)
	Astraodoric acid A (CHEBI:221945) is a triterpenoid (CHEBI:36615)

IUPAC Name
(E,5S,6S)-5-acetyloxy-2-methyl-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]hept-2-enoic acid

Manual Xrefs	Databases
58914779	ChemSpider