CHEBI:175917 - Edultin

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 Edultin
ChEBI ID CHEBI:175917
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C21H22O7
Net Charge 0
Average Mass 386.400
Monoisotopic Mass 386.13655
InChI InChI=1S/C21H22O7/c1-6-11(2)20(24)27-18-16-14(25-19(18)21(4,5)28-12(3)22)9-7-13-8-10-15(23)26-17(13)16/h6-10,18-19H,1-5H3/b11-6-/t18-,19+/m1/s1
InChIKey FFCDTHIJWHJUQJ-JZWAJAMXSA-N
SMILES O1[C@](C(OC(=O)C)(C)C)([C@H](OC(=O)/C(/C)=C\C)C2=C1C=CC3=C2OC(=O)C=C3)[H]
ChEBI Ontology
Outgoing Edultin (CHEBI:175917) is a furanocoumarin (CHEBI:24128)
IUPAC Name
[(8S,9R)-8-(2-acetyloxypropan-2-yl)-2-oxo-8,9-dihydrouro[2,3-h]chromen-9-yl] (Z)-2-methylbut-2-enoate
Manual Xref Database
4475949 ChemSpider
View more database links