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2-Butenoic acid, 3-methyl-4-[tetrahydro-3,4-dihydroxy-5-[[3-(2-hydroxy-1-methylpropyl)oxiranyl]methyl]-2H-pyran-2-yl]-, ethyl ester, [2S-[2.alpha.(Z),3.beta.,4.beta.,5.alpha.[2R*,3R*(1R*,2R*)]]]-
SpectraBase Compound ID J21G4kQODXO
InChI InChI=1S/C19H32O7/c1-5-24-16(21)7-10(2)6-14-18(23)17(22)13(9-25-14)8-15-19(26-15)11(3)12(4)20/h7,11-15,17-20,22-23H,5-6,8-9H2,1-4H3/b10-7-/t11-,12?,13+,14-,15?,17-,18+,19?/m0/s1
InChIKey KVSTXNJARPQHCO-QWFDKUFISA-N
Mol Weight 372.5 g/mol
Molecular Formula C19H32O7
Exact Mass 372.214803 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID Io5fVTKxi7h
Name 2-Butenoic acid, 3-methyl-4-[tetrahydro-3,4-dihydroxy-5-[[3-(2-hydroxy-1-methylpropyl)oxiranyl]methyl]-2H-pyran-2-yl]-, ethyl ester, [2S-[2.alpha.(Z),3.beta.,4.beta.,5.alpha.[2R*,3R*(1R*,2R*)]]]-
CAS Registry Number 66289-98-3
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C19H32O7
InChI InChI=1S/C19H32O7/c1-5-24-16(21)7-10(2)6-14-18(23)17(22)13(9-25-14)8-15-19(26-15)11(3)12(4)20/h7,11-15,17-20,22-23H,5-6,8-9H2,1-4H3/b10-7-/t11-,12?,13+,14-,15?,17-,18+,19?/m0/s1
InChIKey KVSTXNJARPQHCO-QWFDKUFISA-N
Molecular Weight 372.458 g/mol
SMILES OC([C@@](C1OC1C[C@@]1(CO[C@]([C@]([C@]1(O)[H])(O)[H])(C\C(=C/C(=O)OCC)C)[H])[H])(C)[H])C
SPLASH splash10-00b9-0090000000-07a5f80835b3ab19834f
Source of Spectrum KC-1979-311-0
Synonyms Ethyl (2Z)-4-[(2S,3S,4S,5R)-3,4-dihydroxy-5-({3-[(2S)-3-hydroxybutan-2-yl]oxiran-2-yl}methyl)oxan-2-yl]-3-methylbut-2-enoate Ethyl isomonate Ethyl isomonate A Isomonic acid ethyl ester
Wiley ID 1355364