CHEBI:190914 - Spinacetin 3-(2''-feruloylgentiobioside)

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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 Spinacetin 3-(2''-feruloylgentiobioside)
ChEBI ID CHEBI:190914
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C39H42O21
Net Charge 0
Average Mass 846.744
Monoisotopic Mass 846.22186
InChI InChI=1S/C39H42O21/c1-52-20-10-15(4-7-17(20)41)5-9-25(44)59-37-32(50)27(45)23(13-40)57-39(37)55-14-24-28(46)31(49)33(51)38(58-24)60-36-30(48)26-22(12-19(43)35(54-3)29(26)47)56-34(36)16-6-8-18(42)21(11-16)53-2/h4-12,23-24,27-28,31-33,37-43,45-47,49-51H,13-14H2,1-3H3/b9-5+
InChIKey JPWBILVSQWPLAW-WEVVVXLNSA-N
SMILES O1C(OCC2OC(OC3=C(OC4=C(C3=O)C(O)=C(OC)C(O)=C4)C5=CC(OC)=C(O)C=C5)C(O)C(O)C2O)C(OC(=O)/C=C/C6=CC(OC)=C(O)C=C6)C(O)C(O)C1CO
Metabolite of Species Details
Oryza sativa (NCBI:txid4530) Found in root (BTO:0001188). See: MetaboLights Study
ChEBI Ontology
Outgoing Spinacetin 3-(2''-feruloylgentiobioside) (CHEBI:190914) is a flavonoids (CHEBI:72544)
Spinacetin 3-(2''-feruloylgentiobioside) (CHEBI:190914) is a glycoside (CHEBI:24400)
IUPAC Name
[2-[[6-[5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Manual Xref Database
HMDB0031424 HMDB
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