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CHEBI:192891 - Sexangularetin 3-sophoroside

ChEBI IDCHEBI:192891
ChEBI NameSexangularetin 3-sophoroside
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC28H32O17
Net Charge0
Average Mass640.547
Monoisotopic Mass640.16395
SMILESCOc1c(O)cc(O)c2c(=O)c(O[C@@H]3OC(CO)[C@@H](O)C(O)C3O[C@@H]3OC(CO)[C@@H](O)C(O)[C@H]3O)c(-c3ccc(O)cc3)oc12
InChIInChI=1S/C28H32O17/c1-40-23-12(33)6-11(32)15-18(36)25(22(43-24(15)23)9-2-4-10(31)5-3-9)44-28-26(20(38)17(35)14(8-30)42-28)45-27-21(39)19(37)16(34)13(7-29)41-27/h2-6,13-14,16-17,19-21,26-35,37-39H,7-8H2,1H3/t13?,14?,16-,17-,19?,20?,21-,26?,27+,28+/m1/s1
InChIKeyMFWGLPLRRMATKY-NZMIIWMXSA-N
Species of MetaboliteComponentSourceComments
Cryptomeria (ncbitaxon:3368) needle (BTO:0000917) MetaboLights (MTBLS4099) Strain: Cryptomeria fortunei Hooibrenk
ChEBI Ontology
Outgoing Relation(s)
Sexangularetin 3-sophoroside (CHEBI:192891) is a flavonoids (CHEBI:72544)
Sexangularetin 3-sophoroside (CHEBI:192891) is a glycoside (CHEBI:24400)
IUPAC Name 
3-[(2S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(4-hydroxyphenyl)-8-methoxychromen-4-one
Manual XrefsDatabases
LMPK12113108LIPID MAPS
24845652ChemSpider