CHEBI:172828 - 6'''-O-Sinapoylsaponarin

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 6'''-O-Sinapoylsaponarin
ChEBI ID CHEBI:172828
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C38H40O19
Net Charge 0
Average Mass 800.719
Monoisotopic Mass 800.21638
InChI InChI=1S/C38H40O19/c1-51-22-9-15(10-23(52-2)29(22)43)3-8-26(42)53-14-25-31(45)34(48)36(50)38(57-25)56-21-12-20-27(18(41)11-19(54-20)16-4-6-17(40)7-5-16)32(46)28(21)37-35(49)33(47)30(44)24(13-39)55-37/h3-12,24-25,30-31,33-40,43-50H,13-14H2,1-2H3/b8-3+
InChIKey AGLOWEFNIHNCIZ-FPYGCLRLSA-N
SMILES O1C(C(O)C(O)C(O)C1CO)C2=C(OC3OC(C(O)C(O)C3O)COC(=O)/C=C/C4=CC(OC)=C(O)C(OC)=C4)C=C5OC(=CC(=O)C5=C2O)C6=CC=C(O)C=C6
Metabolite of Species Details
Homo sapiens (NCBI:txid9606) Found in blood plasma (BTO:0000131). See: MetaboLights Study
ChEBI Ontology
Outgoing 6'''-O-Sinapoylsaponarin (CHEBI:172828) is a flavonoids (CHEBI:72544)
6'''-O-Sinapoylsaponarin (CHEBI:172828) is a glycoside (CHEBI:24400)
IUPAC Name
[3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-7-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoate
Manual Xref Database
HMDB0035005 HMDB
View more database links