CHEBI:185861 - (-)-Solenolide A

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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 (-)-Solenolide A
ChEBI ID CHEBI:185861
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C28H39ClO9
Net Charge 0
Average Mass 555.060
Monoisotopic Mass 554.22826
InChI InChI=1S/C28H39ClO9/c1-7-8-9-10-18(31)36-21-14(3)19-23(32)28(34)15(4)26(33)38-24(28)20(29)13(2)11-12-17(35-16(5)30)27(19,6)25-22(21)37-25/h11-12,14-15,17,19-25,32,34H,2,7-10H2,1,3-6H3/b12-11-/t14-,15+,17+,19-,20+,21+,22+,23?,24+,25+,27-,28-/m1/s1
InChIKey ZHRQZDUCHNCZES-HEPSTBCJSA-N
SMILES Cl[C@@H]1[C@@]2(OC(=O)[C@@H]([C@@]2(O)C(O)[C@@]3([C@]([C@H]4O[C@H]4[C@@H](OC(=O)CCCCC)[C@@H]3C)([C@@H](OC(=O)C)C=CC1=C)C)[H])C)[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 (-)-Solenolide A (CHEBI:185861) is a carbonyl compound (CHEBI:36586)
IUPAC Name
[(1S,2S,3R,4R,7R,8S,10Z,12S,13S,14R,16S,17S,18R)-12-acetyloxy-8-chloro-2,3-dihydroxy-4,13,18-trimethyl-9-methylidene-5-oxo-6,15-dioxatetracyclo[11.5.0.03,7.014,16]octadec-10-en-17-yl] hexanoate
Manual Xref Database
24531935 ChemSpider
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