CHEBI:203517 - RK-95113

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name RK-95113
ChEBI ID CHEBI:203517
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C19H28ClNO6
Net Charge 0
Average Mass 401.880
Monoisotopic Mass 401.16052
InChI InChI=1S/C19H28ClNO6/c1-11(2)5-6-13-18(3,27-13)16-15(24-4)12(7-8-19(16)10-25-19)26-17(23)21-14(22)9-20/h5,12-13,15-16H,6-10H2,1-4H3,(H,21,22,23)/t12-,13-,15-,16-,18?,19+/m1/s1
InChIKey MSHZHSPISPJWHW-DWYAXKQASA-N
SMILES ClCC(=O)NC(=O)O[C@H]1[C@@H](OC)[C@@H]([C@]2(OC2)CC1)C3(O[C@@H]3CC=C(C)C)C
Metabolite of Species Details
Aspergillus (NCBI:txid5052) See: PubMed
ChEBI Ontology
Outgoing RK-95113 (CHEBI:203517) is a carbamate ester (CHEBI:23003)
IUPAC Name
[(3R,4S,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(2-chloroacetyl)carbamate
Manual Xref Database
8106563 ChemSpider
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