Astrasiate (CHEBI:199950)

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CHEBI:199950 - Astrasiate

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ChEBI ID	CHEBI:199950
ChEBI Name	Astrasiate
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C31H52O4
Net Charge	0
Average Mass	488.753
Monoisotopic Mass	488.38656
SMILES	COC(=O)[C@H](C)CC[C@H](O)[C@@H](C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@@H](O)C(C)(C)[C@@H]1CC3
InChI	InChI=1S/C31H52O4/c1-19(27(34)35-8)9-11-24(32)20(2)21-13-17-31(7)23-10-12-25-28(3,4)26(33)15-16-29(25,5)22(23)14-18-30(21,31)6/h19-21,24-26,32-33H,9-18H2,1-8H3/t19-,20+,21-,24+,25+,26-,29-,30-,31+/m1/s1
InChIKey	VRNFHYHHKZYJHI-FZUFJPLHSA-N

Species of Metabolite	Component	Source	Comments
Astraeus asiaticus (ncbitaxon:554049)	-	DOI (10.1016/j.phytol.2015.09.009)

ChEBI Ontology

Outgoing Relation(s)
	Astrasiate (CHEBI:199950) is a triterpenoid (CHEBI:36615)

IUPAC Name
methyl (2R,5S,6S)-5-hydroxy-6-[(3R,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoate

Manual Xrefs	Databases
78441982	ChemSpider