Tomophagusin C (CHEBI:223615)

EMBL-EBI | Chemical Biology | ChEBI

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

CHEBI:223615 - Tomophagusin C

Default Structure

Take structure to advanced search

ChEBI ID	CHEBI:223615
ChEBI Name	Tomophagusin C
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C32H44O7
Net Charge	0
Average Mass	540.697
Monoisotopic Mass	540.30870
SMILES	CC(=O)OC(C)(C)[C@@H]1CC=C2C(=CC[C@]3(C)[C@@H]([C@H](C)[C@H]4OC(=O)C(C)=C[C@@H]4O)CC[C@@]23C)[C@@]12CCC(=O)OC2
InChI	InChI=1S/C32H44O7/c1-18-16-24(34)27(38-28(18)36)19(2)21-10-13-31(7)22-8-9-25(29(4,5)39-20(3)33)32(15-12-26(35)37-17-32)23(22)11-14-30(21,31)6/h8,11,16,19,21,24-25,27,34H,9-10,12-15,17H2,1-7H3/t19-,21+,24-,25-,27+,30+,31-,32-/m0/s1
InChIKey	VFGDKMBGLWJXBN-WJGWNSPVSA-N

Species of Metabolite	Component	Source	Comments
Tomophagusspecies (ncbitaxon:2782489)	-	PubMed (30983350)

ChEBI Ontology

Outgoing Relation(s)
	Tomophagusin C (CHEBI:223615) is a triterpenoid (CHEBI:36615)

IUPAC Name
2-[(3R,3aR,6R,7R,9bR)-3-[(1S)-1-[(2R,3S)-3-hydroxy-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-3a,9b-dimethyl-2'-oxospiro[1,2,3,4,7,8-hexahydrocyclopenta[a]naphthalene-6,5'-oxane]-7-yl]propan-2-yl acetate

Manual Xrefs	Databases
128444329	ChemSpider