Cryptocin (CHEBI:208909)

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CHEBI:208909 - Cryptocin

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ChEBI ID	CHEBI:208909
ChEBI Name	Cryptocin
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C21H31NO4
Net Charge	0
Average Mass	361.482
Monoisotopic Mass	361.22531
SMILES	C[C@H]1CC[C@H]2[C@@H](C=C[C@H](C)[C@]2(C)C(=O)C2C(=O)[C@H]([C@@H](C)O)N(C)C2=O)C1
InChI	InChI=1S/C21H31NO4/c1-11-6-9-15-14(10-11)8-7-12(2)21(15,4)19(25)16-18(24)17(13(3)23)22(5)20(16)26/h7-8,11-17,23H,6,9-10H2,1-5H3/t11-,12-,13+,14-,15-,16?,17-,21-/m0/s1
InChIKey	MQFIBLPYJVBNLZ-ALGQCLKLSA-N

Species of Metabolite	Component	Source	Comments
Cryptosporiopsisspecies (ncbitaxon:1756097)	-	PubMed (10754679)

ChEBI Ontology

Outgoing Relation(s)
	Cryptocin (CHEBI:208909) is a β-diketone (CHEBI:67265)

IUPAC Name
(5S)-3-[(1S,2S,4aR,6S,8aS)-1,2,6-trimethyl-4a,5,6,7,8,8a-hexahydro-2H-naphthalene-1-carbonyl]-5-[(1R)-1-hydroxyethyl]-1-methylpyrrolidine-2,4-dione

Manual Xrefs	Databases
78437377	ChemSpider