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3-Furanpropanoic acid, 5-(1,2-dihydroxyethyl)tetrahydro-3,4-dihydroxy-.beta.-(4-hydroxyphenyl)-2-oxo-, methyl ester, [3S-[3.alpha.,3(R*),4.beta.,5.alpha.(R*)]]-
SpectraBase Compound ID IMsI1jtELMi
InChI InChI=1S/C16H20O9/c1-24-12(20)6-10(8-2-4-9(18)5-3-8)16(23)14(21)13(11(19)7-17)25-15(16)22/h2-5,10-11,13-14,17-19,21,23H,6-7H2,1H3/t10-,11?,13+,14+,16-/m0/s1
InChIKey KIELUSQRYMCWIK-TYQITMOWSA-N
Mol Weight 356.33 g/mol
Molecular Formula C16H20O9
Exact Mass 356.110732 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID D4CEBIRBjzU
Name 3-Furanpropanoic acid, 5-(1,2-dihydroxyethyl)tetrahydro-3,4-dihydroxy-.beta.-(4-hydroxyphenyl)-2-oxo-, methyl ester, [3S-[3.alpha.,3(R*),4.beta.,5.alpha.(R*)]]-
CAS Registry Number 38971-88-9
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C16H20O9
InChI InChI=1S/C16H20O9/c1-24-12(20)6-10(8-2-4-9(18)5-3-8)16(23)14(21)13(11(19)7-17)25-15(16)22/h2-5,10-11,13-14,17-19,21,23H,6-7H2,1H3/t10-,11?,13+,14+,16-/m0/s1
InChIKey KIELUSQRYMCWIK-TYQITMOWSA-N
Molecular Weight 356.327 g/mol
SMILES O[C@@]1([C@](OC([C@@]1([C@@](CC(=O)OC)(c1ccc(cc1)O)[H])O)=O)(C(O)CO)[H])[H]
SPLASH splash10-00di-0901000000-835121d5f910ebb52b65
Source of Spectrum J-53-1539-7
Synonyms Methyl (3S)-3-[(3S,4R,5R)-5-(1,2-dihydroxyethyl)-3,4-dihydroxy-2-oxooxolan-3-yl]-3-(4-hydroxyphenyl)propanoate Reflexin
Wiley ID 1345578