[(2S)-3-hydroxy-2-[(3S,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]-6-methyl-5-methylideneheptan-4-yl] acetate (CHEBI:208398)

EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:208398 - [(2S)-3-hydroxy-2-[(3S,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]-6-methyl-5-methylideneheptan-4-yl] acetate

Default Structure

Take structure to advanced search

ChEBI ID	CHEBI:208398
ChEBI Name	[(2S)-3-hydroxy-2-[(3S,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]-6-methyl-5-methylideneheptan-4-yl] acetate
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C33H54O4
Net Charge	0
Average Mass	514.791
Monoisotopic Mass	514.40221
SMILES	C=C(C(C)C)C(OC(C)=O)C(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/C33H54O4/c1-19(2)20(3)29(37-22(5)34)28(36)21(4)23-13-17-33(10)25-11-12-26-30(6,7)27(35)15-16-31(26,8)24(25)14-18-32(23,33)9/h19,21,23,26-29,35-36H,3,11-18H2,1-2,4-10H3/t21-,23+,26-,27-,28?,29?,31+,32+,33-/m0/s1
InChIKey	LQROSGGKMLZZQV-PWBVKXAVSA-N

Species of Metabolite	Component	Source	Comments
Pisolithus tinctorius (ncbitaxon:37468)	-	DOI (10.1590/s0103-50532005000500028)

ChEBI Ontology

Outgoing Relation(s)
	[(2S)-3-hydroxy-2-[(3S,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]-6-methyl-5-methylideneheptan-4-yl] acetate (CHEBI:208398) is a triterpenoid (CHEBI:36615)

IUPAC Name
[(2S)-3-hydroxy-2-[(3S,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]-6-methyl-5-methylideneheptan-4-yl] acetate

Manual Xrefs	Databases
78441909	ChemSpider