16-O-propionyl-16-O-deacetylhelvolic acid (CHEBI:210157)

EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:210157 - 16-O-propionyl-16-O-deacetylhelvolic acid

Take structure to advanced search

ChEBI ID	CHEBI:210157
ChEBI Name	16-O-propionyl-16-O-deacetylhelvolic acid
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C34H48O8
Net Charge	0
Average Mass	584.750
Monoisotopic Mass	584.33492
SMILES	CCC(=O)O[C@H]1C[C@@]2(C)[C@@H](CC[C@H]3[C@@]4(C)CCC(=O)[C@@H](C)[C@@H]4[C@H](OC(C)=O)C(=O)[C@@]32C)/C1=C(\CCC=C(C)C)C(=O)O
InChI	InChI=1S/C34H48O8/c1-9-26(37)42-24-17-33(7)22(27(24)21(31(39)40)12-10-11-18(2)3)13-14-25-32(6)16-15-23(36)19(4)28(32)29(41-20(5)35)30(38)34(25,33)8/h11,19,22,24-25,28-29H,9-10,12-17H2,1-8H3,(H,39,40)/b27-21-/t19-,22+,24+,25+,28-,29+,32-,33+,34-/m1/s1
InChIKey	KNJIRJDHNZZHGT-XARGSBJLSA-N

Species of Metabolite	Component	Source	Comments
Aspergillus (ncbitaxon:5052)	-	PubMed (30070829)

ChEBI Ontology

Outgoing Relation(s)
	16-O-propionyl-16-O-deacetylhelvolic acid (CHEBI:210157) is a steroid ester (CHEBI:47880)

IUPAC Name
(2Z)-2-[(4S,5S,6S,8S,9S,10R,13R,14S,16S)-6-acetyloxy-4,8,10,14-tetramethyl-3,7-dioxo-16-propanoyloxy-2,4,5,6,9,11,12,13,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-ylidene]-6-methylhept-5-enoic acid

Manual Xrefs	Databases
78441693	ChemSpider