Astraodoric acid B (CHEBI:198967)

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CHEBI:198967 - Astraodoric acid B

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ChEBI ID	CHEBI:198967
ChEBI Name	Astraodoric acid B
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C30H46O4
Net Charge	0
Average Mass	470.694
Monoisotopic Mass	470.33961
SMILES	C/C(=C\CC(O)[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)C1CC3)C(=O)O
InChI	InChI=1S/C30H46O4/c1-18(26(33)34)8-10-23(31)19(2)20-12-16-30(7)22-9-11-24-27(3,4)25(32)14-15-28(24,5)21(22)13-17-29(20,30)6/h8,19-20,23-24,31H,9-17H2,1-7H3,(H,33,34)/b18-8+/t19-,20+,23?,24?,28+,29+,30-/m0/s1
InChIKey	DAWUBVGAAHCLBD-GRDZBGGZSA-N

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

ChEBI Ontology

Outgoing Relation(s)
	Astraodoric acid B (CHEBI:198967) is a triterpenoid (CHEBI:36615)

IUPAC Name
(E,6S)-5-hydroxy-2-methyl-6-[(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
78436436	ChemSpider