CHEBI:167794 - Scutellarioside ii

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 Scutellarioside ii
ChEBI ID CHEBI:167794
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
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Formula C24H28O12
Net Charge 0
Average Mass 508.476
Monoisotopic Mass 508.15808
InChI InChI=1S/C24H28O12/c25-9-14-18(29)19(30)20(31)23(34-14)35-22-16-13(7-8-32-22)17(28)21-24(16,36-21)10-33-15(27)6-3-11-1-4-12(26)5-2-11/h1-8,13-14,16-23,25-26,28-31H,9-10H2/b6-3+/t13-,14-,16-,17+,18-,19+,20-,21+,22+,23+,24-/m1/s1
InChIKey MVTLXFDHKDVAIC-LQQBYVAQSA-N
SMILES O1[C@]2([C@@]1([C@@H](O)[C@]3([C@@]2([C@@H](OC=C3)O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)[H])[H])[H])COC(=O)/C=C/C5=CC=C(O)C=C5
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) Found in blood serum (BTO:0000133). See: MetaboLights Study
ChEBI Ontology
Outgoing Scutellarioside ii (CHEBI:167794) is a cinnamate ester (CHEBI:36087)
IUPAC Name
[(1S,2S,4S,5S,6R,10S)-5-hydroxy-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
Manual Xref Database
4947076 ChemSpider
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Registry Number Type Source
58286-53-6 CAS Registry Number ChemIDplus