CHEBI:168979 - Epimedoside E

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 Epimedoside E
ChEBI ID CHEBI:168979
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C37H46O19
Net Charge 0
Average Mass 794.756
Monoisotopic Mass 794.26333
InChI InChI=1S/C37H46O19/c1-13(2)4-9-17-20(52-36-30(49)27(46)25(44)21(11-38)53-36)10-18(40)22-26(45)33(31(54-32(17)22)15-5-7-16(39)8-6-15)55-37-34(28(47)23(42)14(3)51-37)56-35-29(48)24(43)19(41)12-50-35/h4-8,10,14,19,21,23-25,27-30,34-44,46-49H,9,11-12H2,1-3H3/t14?,19-,21?,23+,24?,25-,27+,28+,29?,30?,34?,35+,36-,37+/m1/s1
InChIKey XDBZJWHRPCMWOO-CLLDRPRKSA-N
SMILES O(C1[C@@H](O)[C@@H](O)C(O[C@H]1OC=2C(=O)C3=C(OC2C4=CC=C(O)C=C4)C(=C(O[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO)C=C3O)CC=C(C)C)C)[C@@H]6OC[C@@H](O)C(O)C6O
Metabolite of Species Details
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
ChEBI Ontology
Outgoing Epimedoside E (CHEBI:168979) is a flavonoids (CHEBI:72544)
Epimedoside E (CHEBI:168979) is a glycoside (CHEBI:24400)
IUPAC Name
3-[(2S,4S,5R)-4,5-dihydroxy-6-methyl-3-[(2S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Manual Xrefs Databases
24844462 ChemSpider
LMPK12111718 LIPID MAPS
View more database links