CHEBI:197026 - 2-Feruloyl-1-sinapoylgentiobiose

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 2-Feruloyl-1-sinapoylgentiobiose
ChEBI ID CHEBI:197026
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C33H40O18
Net Charge 0
Average Mass 724.665
Monoisotopic Mass 724.22146
InChI InChI=1S/C33H40O18/c1-44-18-10-15(4-7-17(18)35)5-8-23(36)50-31-29(42)27(40)22(14-47-32-30(43)28(41)26(39)21(13-34)48-32)49-33(31)51-24(37)9-6-16-11-19(45-2)25(38)20(12-16)46-3/h4-12,21-22,26-35,38-43H,13-14H2,1-3H3/b8-5+,9-6+
InChIKey QYKVHEQRAXPEEL-XVYDYJIPSA-N
SMILES O1C(C(O)C(O)C(OC(=O)/C=C/C2=CC(OC)=C(O)C=C2)C1OC(=O)/C=C/C3=CC(OC)=C(O)C(OC)=C3)COC4OC(C(O)C(O)C4O)CO
Metabolite of Species Details
Cannabis sativa (NCBI:txid3483) Found in inflorescence (BTO:0000628). of strain Cannabis sativa var. DMG265 See: MetaboLights Study
ChEBI Ontology
Outgoing 2-Feruloyl-1-sinapoylgentiobiose (CHEBI:197026) has functional parent hydroxycinnamic acid (CHEBI:24689)
2-Feruloyl-1-sinapoylgentiobiose (CHEBI:197026) is a glycoside (CHEBI:24400)
IUPAC Name
[4,5-dihydroxy-2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Manual Xref Database
HMDB0030334 HMDB
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