CHEBI:228905 - Rehmannioside D

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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 Rehmannioside D
ChEBI ID CHEBI:228905
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H42O20
Net Charge 0
Average Mass 686.613
Monoisotopic Mass 686.22694
InChI InChI=1S/C27H42O20/c28-4-8-3-12(32)27(1-2-41-23(13(8)27)46-25-21(40)18(37)15(34)10(6-30)43-25)47-26-22(19(38)16(35)11(7-31)44-26)45-24-20(39)17(36)14(33)9(5-29)42-24/h1-3,9-26,28-40H,4-7H2/t9-,10-,11-,12-,13+,14-,15-,16-,17+,18+,19+,20-,21-,22-,23+,24+,25+,26+,27-/m1/s1
InChIKey JQEFRKPLHFKTFL-SNQOEBIKSA-N
SMILES O([C@]12[C@]([C@@H](OC=C1)O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO)(C(=C[C@H]2O)CO)[H])[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)CO
Metabolite of Species Details
Zea mays (NCBI:txid4577) Found in exometabolome See: MetaboLights Study
ChEBI Ontology
Outgoing Rehmannioside D (CHEBI:228905) is a glycoside (CHEBI:24400)
Rehmannioside D (CHEBI:228905) is a iridoid monoterpenoid (CHEBI:50563)
IUPAC Name
(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[[(1S,4aS,5R,7aR)-5-hydroxy-7-(hydroxymethyl)-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,7a-dihydro-1H-cyclopenta[c]pyran-4a-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Manual Xref Database
35308424 ChemSpider
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