8,13-deoxynargenicin (CHEBI:216078)

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CHEBI:216078 - 8,13-deoxynargenicin

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ChEBI ID	CHEBI:216078
ChEBI Name	8,13-deoxynargenicin
Stars
Submitter	MetaboLights
Downloads	Molfile

Formula	C28H39NO7
Net Charge	0
Average Mass	501.620
Monoisotopic Mass	501.27265
SMILES	CO[C@H]1C[C@H]2C=C[C@H]3C[C@H](OC(=O)c4cccn4)[C@H](C)[C@@H](O)[C@H]3C2/C(C)=C/[C@@H](C)[C@@H]([C@@H](C)O)OC1=O
InChI	InChI=1S/C28H39NO7/c1-14-11-15(2)26(17(4)30)36-28(33)22(34-5)13-18-8-9-19-12-21(16(3)25(31)24(19)23(14)18)35-27(32)20-7-6-10-29-20/h6-11,15-19,21-26,29-31H,12-13H2,1-5H3/b14-11+/t15-,16+,17-,18-,19+,21+,22+,23?,24-,25-,26+/m1/s1
InChIKey	RCMCCAJMCGPVKN-BLIOXOOUSA-N

Species of Metabolite	Component	Source	Comments
Nocardiaspecies CS682 (ncbitaxon:1047172)	-	PubMed (32208643)

ChEBI Ontology

Outgoing Relation(s)
	8,13-deoxynargenicin (CHEBI:216078) is a oxacycle (CHEBI:38104)

IUPAC Name
[(2R,3S,4R,5S,7R,10S,12S,15S,16R,17E)-3-hydroxy-15-[(1R)-1-hydroxyethyl]-12-methoxy-4,16,18-trimethyl-13-oxo-14-oxatricyclo[8.8.0.02,7]octadeca-8,17-dien-5-yl] 1H-pyrrole-2-carboxylate