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Cylindrol A3

View entire compound with spectra: 1 MS (GC)

Cylindrol A3
SpectraBase Compound ID 1AcQy6fHn4L
InChI InChI=1S/C28H40O6/c1-16(2)12-26(32)34-25(14-28(7)19(5)9-11-23(30)20(28)6)17(3)8-10-21-24(31)13-18(4)22(15-29)27(21)33/h8,13,15-16,19-20,25,31,33H,9-12,14H2,1-7H3/b17-8+/t19-,20+,25-,28+/m1/s1
InChIKey DIYZHFWGNBYBAL-VLEPHYJKSA-N
Mol Weight 472.6 g/mol
Molecular Formula C28H40O6
Exact Mass 472.282489 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID BfKQJZKSTy2
Name Cylindrol A3
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C28H40O6
InChI InChI=1S/C28H40O6/c1-16(2)12-26(32)34-25(14-28(7)19(5)9-11-23(30)20(28)6)17(3)8-10-21-24(31)13-18(4)22(15-29)27(21)33/h8,13,15-16,19-20,25,31,33H,9-12,14H2,1-7H3/b17-8+/t19-,20+,25-,28+/m1/s1
InChIKey DIYZHFWGNBYBAL-VLEPHYJKSA-N
Molecular Weight 472.622 g/mol
SMILES Oc1c(C\C=C\([C@@](C[C@@]2([C@](C(=O)CC[C@]2(C)[H])(C)[H])C)(OC(=O)CC(C)C)[H])C)c(c(C=O)c(c1)C)O
SPLASH splash10-016a-3591000000-3b19965fee7dc1d62c46
Source of Spectrum J-61-7734-1
Synonyms (1R,2E)-4-(3-formyl-2,6-dihydroxy-4-methylphenyl)-2-methyl-1-{[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]methyl}-2-butenyl 3-methylbutanoate 3-Methylbutanoic acid[(E,2R)-5-(3-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-3-en-2-yl]ester 3-Methylbutyric acid[(E,1R)-4-(3-formyl-2,6-dihydroxy-4-methyl-phenyl)-1-[[(1S,2R,6R)-3-keto-1,2,6-trimethyl-cyclohexyl]methyl]-2-methyl-but-2-enyl]ester [(E,1R)-4-(3-formyl-2,6-dihydroxy-4-methyl-phenyl)-2-methyl-1-[[(1S,2R,6R)-1,2,6-trimethyl-3-oxo-cyclohexyl]methyl]but-2-enyl]3-methylbutanoate [(E,2R)-5-(3-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-3-en-2-yl]3-methylbutanoate [(E,2R)-5-[3-methanoyl-4-methyl-2,6-bis(oxidanyl)phenyl]-3-methyl-1-[(1S,2R,6R)-1,2,6-trimethyl-3-oxidanylidene-cyclohexyl]pent-3-en-2-yl]3-methylbutanoate 3-Methylbutanoic acid [(E,2R)-5-(3-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-3-en-2-yl] ester [(E,2R)-5-(3-formyl-2,6-dihydroxy-4-methylphenyl)-3-methyl-1-[(1S,2R,6R)-1,2,6-trimethyl-3-oxocyclohexyl]pent-3-en-2-yl] 3-methylbutanoate [(E,1R)-4-(3-formyl-2,6-dihydroxy-4-methyl-phenyl)-2-methyl-1-[[(1S,2R,6R)-1,2,6-trimethyl-3-oxo-cyclohexyl]methyl]but-2-enyl] 3-methylbutanoate [(E,2R)-5-[3-methanoyl-4-methyl-2,6-bis(oxidanyl)phenyl]-3-methyl-1-[(1S,2R,6R)-1,2,6-trimethyl-3-oxidanylidene-cyclohexyl]pent-3-en-2-yl] 3-methylbutanoate
Wiley ID 1393430