CHEBI:197201 - isorhamnetin 3-rutinoside-7-glucoside

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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 isorhamnetin 3-rutinoside-7-glucoside
ChEBI ID CHEBI:197201
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C34H42O21
Net Charge 0
Average Mass 786.689
Monoisotopic Mass 786.22186
InChI InChI=1S/C34H42O21/c1-10-20(38)24(42)27(45)32(50-10)49-9-18-22(40)26(44)29(47)34(54-18)55-31-23(41)19-14(37)6-12(51-33-28(46)25(43)21(39)17(8-35)53-33)7-16(19)52-30(31)11-3-4-13(36)15(5-11)48-2/h3-7,10,17-18,20-22,24-29,32-40,42-47H,8-9H2,1-2H3/t10?,17?,18?,20-,21+,22+,24-,25-,26?,27?,28?,29?,32+,33+,34-/m0/s1
InChIKey VLDJCNQOIAEWHD-WYYJSHOTSA-N
SMILES O1C([C@@H](O)C(O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O[C@@H]4OC([C@@H](O)[C@H](O)C4O)CO)C3)C5=CC(OC)=C(O)C=C5)CO[C@@H]6OC([C@H](O)[C@H](O)C6O)C
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 isorhamnetin 3-rutinoside-7-glucoside (CHEBI:197201) is a flavonoids (CHEBI:72544)
isorhamnetin 3-rutinoside-7-glucoside (CHEBI:197201) is a glycoside (CHEBI:24400)
IUPAC Name
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,5S)-3,4,5-trihydroxy-6-[[(2R,4S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Manual Xrefs Databases
24845050 ChemSpider
LMPK12112355 LIPID MAPS
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