CHEBI:192459 - Spinacetin 3-rutinoside

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 Spinacetin 3-rutinoside
ChEBI ID CHEBI:192459
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C29H34O17
Net Charge 0
Average Mass 654.574
Monoisotopic Mass 654.17960
InChI InChI=1S/C29H34O17/c1-9-17(32)21(36)23(38)28(43-9)42-8-15-18(33)22(37)24(39)29(45-15)46-27-20(35)16-14(7-12(31)26(41-3)19(16)34)44-25(27)10-4-5-11(30)13(6-10)40-2/h4-7,9,15,17-18,21-24,28-34,36-39H,8H2,1-3H3
InChIKey GYMVARJSAYZGSZ-UHFFFAOYSA-N
SMILES O1C(C(O)C(O)C(O)C1OC2=C(OC3=C(C2=O)C(O)=C(OC)C(O)=C3)C4=CC(OC)=C(O)C=C4)COC5OC(C(O)C(O)C5O)C
Metabolite of Species Details
Pinus radiata (NCBI:txid3347) Found in leaf (BTO:0000713). See: MetaboLights Study
ChEBI Ontology
Outgoing Spinacetin 3-rutinoside (CHEBI:192459) is a flavonoids (CHEBI:72544)
Spinacetin 3-rutinoside (CHEBI:192459) is a glycoside (CHEBI:24400)
IUPAC Name
5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6-methoxy-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one
Manual Xref Database
HMDB0037470 HMDB
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