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(Q105256162)
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English
methyl 5-ethenyl-6-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-4-[2-(3,4,5-trihydroxybenzoyloxy)ethyl]-5,6-dihydro-4H-pyran-3-carboxylate
group of stereoisomers with the chemical formula C₂₄H₃₀O₁₄
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Statements
instance of
group of stereoisomers
0 references
subclass of
secoiridoid monoterpenoid
1 reference
inferred from
secoiridoid monoterpenoid
mass
542.4876
dalton
1 reference
based on heuristic
inferred from SMILES
chemical formula
C₂₄H₃₀O₁₄
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canonical SMILES
O=C(OC)C1=COC(OC2OC(CO)C(O)C(O)C2O)C(C=C)C1CCOC(=O)C3=CC(O)=C(O)C(O)=C3
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Identifiers
InChI
InChI=1S/C24H30O14/c1-3-11-12(4-5-35-21(32)10-6-14(26)17(28)15(27)7-10)13(22(33)34-2)9-36-23(11)38-24-20(31)19(30)18(29)16(8-25)37-24/h3,6-7,9,11-12,16,18-20,23-31H,1,4-5,8H2,2H3
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InChIKey
SMTKSCGLXONVGL-UHFFFAOYSA-N
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CAS Registry Number
131189-57-6
1 reference
stated in
CAS (formerly Chemical Abstracts Service)
retrieved
25 January 2022
PubChem CID
5196231
1 reference
matched by identifier from
InChIKey
InChIKey
SMTKSCGLXONVGL-UHFFFAOYSA-N
Human Metabolome Database ID
HMDB0250428
2 references
based on heuristic
inferred from InChIKey
matched by identifier from
InChIKey
InChIKey
SMTKSCGLXONVGL-UHFFFAOYSA-N
Probes And Drugs ID
PD099036
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