CHEBI:182277 - 5-Methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]hexanoic acid

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ChEBI Name 5-Methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]hexanoic acid
ChEBI ID CHEBI:182277
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C27H40O16
Net Charge 0
Average Mass 620.601
Monoisotopic Mass 620.23164
InChI InChI=1S/C27H40O16/c1-12(2)7-27(8-17(30)31,43-25-23(37)21(35)19(33)16(10-29)42-25)26(38)39-11-13-3-5-14(6-4-13)40-24-22(36)20(34)18(32)15(9-28)41-24/h3-6,12,15-16,18-25,28-29,32-37H,7-11H2,1-2H3,(H,30,31)
InChIKey ZGNUJHGCJSHIQU-UHFFFAOYSA-N
SMILES O1C(OC(CC(C)C)(CC(O)=O)C(OCC2=CC=C(OC3OC(C(O)C(O)C3O)CO)C=C2)=O)C(O)C(O)C(O)C1CO
ChEBI Ontology
Outgoing 5-Methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]hexanoic acid (CHEBI:182277) is a glycoside (CHEBI:24400)
IUPAC Name
5-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methoxycarbonyl]hexanoic acid
Manual Xref Database
8161952 ChemSpider
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