Myrotheol B (CHEBI:207643)

EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:207643 - Myrotheol B

Default Structure

Take structure to advanced search

ChEBI ID	CHEBI:207643
ChEBI Name	Myrotheol B
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C30H50O4
Net Charge	0
Average Mass	474.726
Monoisotopic Mass	474.37091
SMILES	CC(C)[C@@H]1C[C@@H](O)[C@H]2[C@@]1(C)CC[C@@]1(C)[C@H]3C(=CC[C@]21C)[C@@]1(CO)CC[C@H](O)C(C)(C)[C@@H]1C[C@@H]3O
InChI	InChI=1S/C30H50O4/c1-17(2)19-14-21(33)25-27(19,5)12-13-28(6)24-18(8-10-29(25,28)7)30(16-31)11-9-23(34)26(3,4)22(30)15-20(24)32/h8,17,19-25,31-34H,9-16H2,1-7H3/t19-,20-,21+,22-,23-,24-,25-,27-,28-,29+,30-/m0/s1
InChIKey	DSIFCBFKFVCNNU-CEQGPVIASA-N

Species of Metabolite	Component	Source	Comments
Myrothecium inundatum (ncbitaxon:110576)	-	PubMed (30780164)

ChEBI Ontology

Outgoing Relation(s)
	Myrotheol B (CHEBI:207643) is a triterpenoid (CHEBI:36615)

IUPAC Name
(1R,3S,3aS,5aS,5bS,6S,7aR,9S,11aR,13aR,13bS)-11a-(hydroxymethyl)-3a,5a,8,8,13a-pentamethyl-3-propan-2-yl-1,2,3,4,5,5b,6,7,7a,9,10,11,13,13b-tetradecahydrocyclopenta[a]chrysene-1,6,9-triol