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Fucoxanthin hemiketal
SpectraBase Compound ID 4esGQOJFOB
InChI InChI=1S/C42H58O6/c1-29(18-14-19-31(3)22-23-36-39(8,9)26-35(47-33(5)43)27-40(36,10)45)16-12-13-17-30(2)20-15-21-32(4)42(46)28-37-38(6,7)24-34(44)25-41(37,11)48-42/h12-22,28,34-35,44-46H,24-27H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+/t23?,34?,35-,40+,41+,42?/m0/s1
InChIKey KJMSHSJWYQDBJN-MVHSNVFYSA-N
Mol Weight 658.9 g/mol
Molecular Formula C42H58O6
Exact Mass 658.42334 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 5QFOn8CrwUd
Name Fucoxanthin hemiketal
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C42H58O6
InChI InChI=1S/C42H58O6/c1-29(18-14-19-31(3)22-23-36-39(8,9)26-35(47-33(5)43)27-40(36,10)45)16-12-13-17-30(2)20-15-21-32(4)42(46)28-37-38(6,7)24-34(44)25-41(37,11)48-42/h12-22,28,34-35,44-46H,24-27H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+/t23?,34?,35-,40+,41+,42?/m0/s1
InChIKey KJMSHSJWYQDBJN-MVHSNVFYSA-N
Molecular Weight 658.920 g/mol
SMILES O[C@]1(C(=C=C\C(=C\C=C\C(=C\C=C\C=C\(\C=C\C=C\(C2(O[C@]3(C(=C2)C(C)(C)CC(C3)O)C)O)C)C)C)C)C(C[C@@](C1)(OC(=O)C)[H])(C)C)C
SPLASH splash10-007k-0950014000-a47d17e60a19e90f8725
Source of Spectrum SB-48-73-3
Synonyms (1S,3R)-4-{(3E,5E,7E,9E,11E,13E,15E)-16-[(7aR)-2,6-dihydroxy-4,4,7a-trimethyl-2,4,5,6,7,7a-hexahydro-1-benzofuran-2-yl]-3,7,12-trimethyl-1,3,5,7,9,11,13,15-heptadecaoctaenylidene}-3-hydroxy-3,5,5-trimethylcyclohexyl acetate
Wiley ID 1413498