CHEBI:186394 - (-)-Asbestinine 2

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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 (-)-Asbestinine 2
ChEBI ID CHEBI:186394
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C28H44O6
Net Charge 0
Average Mass 476.654
Monoisotopic Mass 476.31379
InChI InChI=1S/C28H44O6/c1-7-9-22(29)33-21-12-11-16(3)13-20-25-24-19(14-17(4)26(25)34-23(30)10-8-2)18(5)15-31-28(21,6)27(24)32-20/h11,17-21,24-27H,7-10,12-15H2,1-6H3/b16-11-/t17-,18+,19+,20+,21?,24+,25+,26-,27+,28+/m1/s1
InChIKey CCQWAVHYCCPOEQ-CCRBKCMOSA-N
SMILES O1[C@]2([C@@]3([C@@]4([C@@]1(CC(=CCC(OC(=O)CCC)[C@@]2(OC[C@@H]([C@@]3(C[C@H]([C@H]4OC(=O)CCC)C)[H])C)C)C)[H])[H])[H])[H]
Metabolite of Species Details
Mus musculus (NCBI:txid10090) Found in feces (BTO:0000440). of strain C57BL/6 Mouse [NCIT:C14424] See: MetaboLights Study
ChEBI Ontology
Outgoing (-)-Asbestinine 2 (CHEBI:186394) is a oxacycle (CHEBI:38104)
IUPAC Name
[(1S,2S,3R,4R,5R,7S,8R,11S,14Z,17S)-4-butanoyloxy-5,8,11,15-tetramethyl-10,18-dioxatetracyclo[9.7.0.02,7.03,17]octadec-14-en-12-yl] butanoate
Manual Xref Database
113385737 ChemSpider
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