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1-Hydroxy-3-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]-8-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-10H-anthracen-9-one

View entire compound with spectra: 1 MS (GC)

1-Hydroxy-3-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]-8-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-10H-anthracen-9-one
SpectraBase Compound ID KPEURMBjwj
InChI InChI=1S/C27H32O14/c28-6-9-4-11-16(26-24(37)22(35)19(32)14(7-29)39-26)10-2-1-3-13(18(10)21(34)17(11)12(31)5-9)40-27-25(38)23(36)20(33)15(8-30)41-27/h1-5,14-16,19-20,22-33,35-38H,6-8H2/t14-,15-,16?,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1
InChIKey MNAYRSRTNMVAPR-JTPSZFOFSA-N
Mol Weight 580.5 g/mol
Molecular Formula C27H32O14
Exact Mass 580.179206 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID HTC488h5nPg
Name 1-Hydroxy-3-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]-8-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-10H-anthracen-9-one
CAS Registry Number 50814-04-5
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C27H32O14
InChI InChI=1S/C27H32O14/c28-6-9-4-11-16(26-24(37)22(35)19(32)14(7-29)39-26)10-2-1-3-13(18(10)21(34)17(11)12(31)5-9)40-27-25(38)23(36)20(33)15(8-30)41-27/h1-5,14-16,19-20,22-33,35-38H,6-8H2/t14-,15-,16?,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1
InChIKey MNAYRSRTNMVAPR-JTPSZFOFSA-N
Molecular Weight 580.539 g/mol
SMILES Oc1cc(cc2c1C(c1c(O[C@]3([C@@]([C@]([C@@]([C@](O3)(CO)[H])(O)[H])(O)[H])(O)[H])[H])cccc1C2[C@@]1(O[C@](CO)([C@]([C@@]([C@]1(O)[H])(O)[H])(O)[H])[H])[H])=O)CO
SPLASH splash10-0a4i-0490000000-da6d319ea855b7df8c97
Source of Spectrum KO-6-379-11
Synonyms 1-Hydroxy-3-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10H-anthracen-9-one 1-Hydroxy-3-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-10H-anthracen-9-one 1-Hydroxy-3-methylol-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-10H-anthracen-9-one 3-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]-8-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-1-oxidanyl-10H-anthracen-9-one Cascaroside
Wiley ID 1408475