CHEBI:174293 - Samin

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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 Samin
ChEBI ID CHEBI:174293
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C13H14O5
Net Charge 0
Average Mass 250.250
Monoisotopic Mass 250.08412
InChI InChI=1S/C13H14O5/c14-13-9-5-15-12(8(9)4-16-13)7-1-2-10-11(3-7)18-6-17-10/h1-3,8-9,12-14H,4-6H2/t8-,9-,12+,13-/m0/s1
InChIKey DRUQKRWRXOUEGS-NGERZBJRSA-N
SMILES O1[C@@H]([C@@]2([C@](C1)([C@H](OC2)O)[H])[H])C3=CC=4OCOC4C=C3
ChEBI Ontology
Outgoing Samin (CHEBI:174293) is a benzodioxoles (CHEBI:38298)
IUPAC Name
(3S,3aR,6S,6aR)-3-(1,3-benzodioxol-5-yl)-1,3,3a,4,6,6a-hexahydrouro[3,4-c]uran-6-ol
Manual Xref Database
9239965 ChemSpider
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Registry Number Type Source
166239-82-3 CAS Registry Number ChemIDplus