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CHEBI:186554 - Diphylloside C

ChEBI IDCHEBI:186554
ChEBI NameDiphylloside C
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC44H58O25
Net Charge0
Average Mass986.923
Monoisotopic Mass986.32672
SMILESCC(C)=CCc1c(O[C@@H]2OC(CO)[C@@H](O)[C@H](O)C2O[C@@H]2OC(CO)[C@@H](O)C(O)C2O)cc(O)c2c(=O)c(O[C@@H]3OC(C)[C@H](O)[C@H](O)C3O[C@@H]3OC(CO)[C@@H](O)C(O)C3O)c(-c3ccc(O)cc3)oc12
InChIInChI=1S/C44H58O25/c1-14(2)4-9-18-20(62-44-40(33(58)28(53)23(13-47)65-44)69-42-35(60)31(56)27(52)22(12-46)64-42)10-19(49)24-29(54)38(36(66-37(18)24)16-5-7-17(48)8-6-16)67-43-39(32(57)25(50)15(3)61-43)68-41-34(59)30(55)26(51)21(11-45)63-41/h4-8,10,15,21-23,25-28,30-35,39-53,55-60H,9,11-13H2,1-3H3/t15?,21?,22?,23?,25-,26+,27+,28+,30?,31?,32-,33-,34?,35?,39?,40?,41-,42-,43-,44+/m0/s1
InChIKeyAASIAAVALAOIOH-UCXLLNHOSA-N
Species of MetaboliteComponentSourceComments
Mus musculus (ncbitaxon:10090) feces (BTO:0000440) MetaboLights (MTBLS3750) Strain: C57BL/6 Mouse [NCIT:C14424]
ChEBI Ontology
Outgoing Relation(s)
Diphylloside C (CHEBI:186554) is a flavonoids (CHEBI:72544)
Diphylloside C (CHEBI:186554) is a glycoside (CHEBI:24400)
IUPAC Name 
7-[(2S,4S,5S)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-[(2S,4S,5R)-4,5-dihydroxy-6-methyl-3-[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one
Manual XrefsDatabases
24844466ChemSpider
LMPK12111722LIPID MAPS