Echinodol (CHEBI:200621)

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CHEBI:200621 - Echinodol

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ChEBI ID	CHEBI:200621
ChEBI Name	Echinodol
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C32H50O4
Net Charge	0
Average Mass	498.748
Monoisotopic Mass	498.37091
SMILES	CC(=O)O[C@@H]1[C@@H](C)[C@H]2[C@@H](C[C@@]3(C)C4=C(CC[C@]23C)[C@@]2(C)CC[C@H](O)C(C)(C)C2CC4)O[C@H]1C=C(C)C
InChI	InChI=1S/C32H50O4/c1-18(2)16-23-28(35-20(4)33)19(3)27-24(36-23)17-32(9)22-10-11-25-29(5,6)26(34)13-14-30(25,7)21(22)12-15-31(27,32)8/h16,19,23-28,34H,10-15,17H2,1-9H3/t19-,23-,24+,25?,26-,27-,28+,30+,31+,32-/m0/s1
InChIKey	CPTYJLQLCCZXEV-VHHSCEHSSA-N

Species of Metabolite	Component	Source	Comments
Echinodontium tinctorium (ncbitaxon:40440)	-	PubMed (5916380)

ChEBI Ontology

Outgoing Relation(s)
	Echinodol (CHEBI:200621) is a triterpenoid (CHEBI:36615)

IUPAC Name
[(2R,4R,6S,7R,8S,9R,10R,14S,17S)-17-hydroxy-2,8,10,14,18,18-hexamethyl-6-(2-methylprop-1-enyl)-5-oxapentacyclo[11.8.0.02,10.04,9.014,19]henicos-1(13)-en-7-yl] acetate

Manual Xrefs	Databases
78436640	ChemSpider