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Cynarin

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For Research Use Only | Not For Clinical Use
CATAPS30964137
CAS30964-13-7
Structure
MDL NumberMFCD11112054
SynonymsCynarine, 3,4-Dihydroxycinnamic Acid 1-Xarboxy-4,5-dihydroxy-1,3-cyclohexylene Ester, (1R,3R,4S,5R)-1,3-Bis[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-4,5-dihydroxy-Cyclohexanecarboxylic Acid,
IUPAC Name(1R,3R,4S,5R)-1,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4,5-dihydroxycyclohexane-1-carboxylic acid
Molecular Weight516.45
Molecular FormulaC25H24O12
Canonical SMILESO[C@@H]1C[C@](C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@H]1O)(OC(=O)\C=C\c3ccc(O)c(O)c3)C(=O)O
InChIInChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(24(34)35,11-19(30)23(20)33)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,33H,11-12H2,(H,34,35)/b7-3+,8-4+/t19-,20-,23+,25-/m1/s1
InChI KeyYDDUMTOHNYZQPO-RVXRWRFUSA-N
Accurate Mass516.1268
FormatNeat
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