CHEBI:169816 - soladulcidine

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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 soladulcidine
ChEBI ID CHEBI:169816
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H45NO2
Net Charge 0
Average Mass 415.662
Monoisotopic Mass 415.34503
InChI InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17+,18+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1
InChIKey XYNPYHXGMWJBLV-MFRNJXNGSA-N
SMILES O1[C@@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@@]5([C@@](CC4)(C[C@@H](O)CC5)[H])C)(CC3)[H])[H])(C2)[H])C)([C@@H]([C@]16NC[C@@H](CC6)C)C)[H])[H]
Metabolite of Species Details
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
ChEBI Ontology
Outgoing soladulcidine (CHEBI:169816) is a azaspiro compound (CHEBI:35624)
soladulcidine (CHEBI:169816) is a oxaspiro compound (CHEBI:37948)
soladulcidine (CHEBI:169816) is a steroid (CHEBI:35341)
IUPAC Name
(1R,2S,4S,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-piperidine]-16-ol
Manual Xref Database
224494 ChemSpider
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