CHEBI:181734 - MEGxp0_000538

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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 MEGxp0_000538
ChEBI ID CHEBI:181734
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C25H32O12
Net Charge 0
Average Mass 524.519
Monoisotopic Mass 524.18938
InChI InChI=1S/C25H32O12/c1-24(31)11-16(36-17(27)8-5-13-3-6-14(33-2)7-4-13)25(32)9-10-34-23(21(24)25)37-22-20(30)19(29)18(28)15(12-26)35-22/h3-10,15-16,18-23,26,28-32H,11-12H2,1-2H3/b8-5+
InChIKey LGFYNKGLEKBLDA-VMPITWQZSA-N
SMILES OC12C(C(O)(CC1OC(=O)/C=C/C3=CC=C(OC)C=C3)C)C(OC=C2)OC4OC(C(O)C(O)C4O)CO
ChEBI Ontology
Outgoing MEGxp0_000538 (CHEBI:181734) is a glycoside (CHEBI:24400)
MEGxp0_000538 (CHEBI:181734) is a iridoid monoterpenoid (CHEBI:50563)
IUPAC Name
[4a,7-dihydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-5-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
Manual Xref Database
22912958 ChemSpider
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