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CHEBI:179276 - Aciculatin

ChEBI IDCHEBI:179276
ChEBI NameAciculatin
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SubmitterMetaboLights
DownloadsMolfile
FormulaC22H22O8
Net Charge0
Average Mass414.410
Monoisotopic Mass414.13147
SMILES[H][C@@]1(c2c(OC)cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc23)C[C@H](O)[C@H](O)[C@@H](C)O1
InChIInChI=1S/C22H22O8/c1-10-21(27)15(26)9-18(29-10)20-17(28-2)8-14(25)19-13(24)7-16(30-22(19)20)11-3-5-12(23)6-4-11/h3-8,10,15,18,21,23,25-27H,9H2,1-2H3/t10-,15+,18+,21-/m1/s1
InChIKeyRUTGHCUXABPJTJ-VAXHSPNUSA-N
ChEBI Ontology
Outgoing Relation(s)
Aciculatin (CHEBI:179276) is a C-glycosyl compound (CHEBI:20857)
Aciculatin (CHEBI:179276) is a flavonoids (CHEBI:72544)
IUPAC Name 
8-[(2S,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-5-hydroxy-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
Manual XrefsDatabases
116365ChemSpider
Registry NumbersSources
CAS:134044-97-6ChemIDplus