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Salvianolic acid B

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For Research Use Only | Not For Clinical Use
CATAPS121521902
CAS121521-90-2
Structure
MDL NumberMFCD23115783
SynonymsLithospermic acid B,(2S,3S)-4-[(1E)-3-[(1R)-1-Carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxo-1-propen-1-yl]-2-(3,4-dihydroxyphenyl)-2,3-dihydro-7-hydroxy-3-benzofurancarboxylic acid 3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethyl] ester, Danfensuan B, Dan Shen Suan B, Salvianolic acid B, [2S-[2α,3β(S*),4[E(S*)]]]-4-[3-[1-Carboxy-2-(3,4-dihydroxyphenyl)ethoxy]-3-oxo-1-propenyl]-2-(3,4-dihydroxyphenyl)-2,3-dihydro-7-hydroxy-3-benzofurancarboxylic acid 3-[1-carboxy-2-(3,4-dihydroxyphenyl)ethyl] ester, Lithospermate B, ZINC 49538628
IUPAC Name(2R)-2-[(E)-3-[(2S,3S)-3-[(1R)-1-carboxy-2-(3,4-dihydroxyphenyl)ethoxy]carbonyl-2-(3,4-dihydroxyphenyl)-7-hydroxy-2,3-dihydro-1-benzofuran-4-yl]prop-2-enoyl]oxy-3-(3,4-dihydroxyphenyl)propanoic acid
Molecular Weight718.61
Molecular FormulaC36H30O16
Canonical SMILESOC(=O)[C@@H](Cc1ccc(O)c(O)c1)OC(=O)\C=C\c2ccc(O)c3O[C@@H]([C@@H](C(=O)O[C@H](Cc4ccc(O)c(O)c4)C(=O)O)c23)c5ccc(O)c(O)c5
InChIInChI=1S/C36H30O16/c37-20-6-1-16(11-24(20)41)13-27(34(45)46)50-29(44)10-5-18-3-9-23(40)33-30(18)31(32(52-33)19-4-8-22(39)26(43)15-19)36(49)51-28(35(47)48)14-17-2-7-21(38)25(42)12-17/h1-12,15,27-28,31-32,37-43H,13-14H2,(H,45,46)(H,47,48)/b10-5+/t27-,28-,31+,32-/m1/s1
InChI KeySNKFFCBZYFGCQN-VWUOOIFGSA-N
Accurate Mass718.1534
FormatNeat
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