Simamycin (CHEBI:226099)

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CHEBI:226099 - Simamycin

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ChEBI ID	CHEBI:226099
ChEBI Name	Simamycin
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C19H28N2O6
Net Charge	0
Average Mass	380.441
Monoisotopic Mass	380.19474
SMILES	CC(C)=CCC/C(C)=C/COC[C@H]1O[C@@H](n2ccc(=O)nc2=O)[C@H](O)[C@@H]1O
InChI	InChI=1S/C19H28N2O6/c1-12(2)5-4-6-13(3)8-10-26-11-14-16(23)17(24)18(27-14)21-9-7-15(22)20-19(21)25/h5,7-9,14,16-18,23-24H,4,6,10-11H2,1-3H3,(H,20,22,25)/b13-8+/t14-,16-,17-,18-/m1/s1
InChIKey	AXWLJQKHNCEKHK-ZGFVZBPKSA-N

Species of Metabolite	Component	Source	Comments
Streptomycesspecies (ncbitaxon:1931)	-	PubMed (28096544)

ChEBI Ontology

Outgoing Relation(s)
	Simamycin (CHEBI:226099) is a pyrimidine nucleoside (CHEBI:26440)

IUPAC Name
1-[(2R,3R,4S,5R)-5-[[(2E)-3,7-dimethylocta-2,6-dienoxy]methyl]-3,4-dihydroxyoxolan-2-yl]pyrimidine-2,4-dione

Manual Xrefs	Databases
78438806	ChemSpider