L681512-2 (CHEBI:204512)

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CHEBI:204512 - L681512-2

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ChEBI ID	CHEBI:204512
ChEBI Name	L681512-2
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C32H52O8S
Net Charge	0
Average Mass	596.827
Monoisotopic Mass	596.33829
SMILES	C=C(CCC(C)[C@H]1CCC2C3=C([C@@H](O)[C@H](OC(C)=O)[C@@]21C)[C@@]1(C)C[C@@H](O)[C@H](OS(=O)(=O)O)C(C)(C)[C@@H]1CC3)C(C)C
InChI	InChI=1S/C32H52O8S/c1-17(2)18(3)10-11-19(4)22-13-14-23-21-12-15-25-30(6,7)28(40-41(36,37)38)24(34)16-31(25,8)26(21)27(35)29(32(22,23)9)39-20(5)33/h17,19,22-25,27-29,34-35H,3,10-16H2,1-2,4-9H3,(H,36,37,38)/t19?,22-,23?,24-,25+,27-,28+,29+,31+,32-/m1/s1
InChIKey	QJFKUMZUKRAOFV-DFUORFJESA-N

Species of Metabolite	Component	Source	Comments
Fusarium (ncbitaxon:5506)	-	PubMed (10656577)

ChEBI Ontology

Outgoing Relation(s)
	L681512-2 (CHEBI:204512) is a triterpenoid (CHEBI:36615)

IUPAC Name
[(2R,3R,5R,10S,11R,12R,13R,17R)-2,11-dihydroxy-4,4,10,13-tetramethyl-17-(6-methyl-5-methylideneheptan-2-yl)-3-sulooxy-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate

Manual Xrefs	Databases
8501650	ChemSpider