CHEBI:192004 - Patuletin 3-gentiobioside

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 Patuletin 3-gentiobioside
ChEBI ID CHEBI:192004
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C28H32O18
Net Charge 0
Average Mass 656.546
Monoisotopic Mass 656.15886
InChI InChI=1S/C28H32O18/c1-41-25-11(32)5-12-15(18(25)35)19(36)26(24(43-12)8-2-3-9(30)10(31)4-8)46-28-23(40)21(38)17(34)14(45-28)7-42-27-22(39)20(37)16(33)13(6-29)44-27/h2-5,13-14,16-17,20-23,27-35,37-40H,6-7H2,1H3/t13?,14?,16-,17-,20+,21?,22?,23?,27-,28-/m1/s1
InChIKey WRDDFOFFQDOVRV-PYZAJPOXSA-N
SMILES O1C([C@@H](O)C(O)C(O)[C@H]1OC2=C(OC3=C(C2=O)C(O)=C(OC)C(O)=C3)C4=CC(O)=C(O)C=C4)CO[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO
Metabolite of Species Details
Populus trichocarpa (NCBI:txid3694) Found in root (BTO:0001188). See: MetaboLights Study
ChEBI Ontology
Outgoing Patuletin 3-gentiobioside (CHEBI:192004) is a flavonoids (CHEBI:72544)
Patuletin 3-gentiobioside (CHEBI:192004) is a glycoside (CHEBI:24400)
IUPAC Name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-3-[(2R,5S)-3,4,5-trihydroxy-6-[[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Manual Xrefs Databases
24845490 ChemSpider
LMPK12112893 LIPID MAPS
View more database links