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4-{{O-beta-D-Glucopyranosyl-(1->4)-O-2-O-benzoyl-1-O-(1,4-phenylenecarbonyl)-beta-D-glucopyranosyl-(1->6)-O-[beta-D-glucopyranosyl-(1->4)]-2-O-benzoyl-beta-D-glucopyranosyl}oxy}benzoic AcidCyclic Inner Ester

View entire compound with spectra: 1 MS (GC)

4-{{O-beta-D-Glucopyranosyl-(1->4)-O-2-O-benzoyl-1-O-(1,4-phenylenecarbonyl)-beta-D-glucopyranosyl-(1->6)-O-[beta-D-glucopyranosyl-(1->4)]-2-O-benzoyl-beta-D-glucopyranosyl}oxy}benzoic AcidCyclic Inner Ester
SpectraBase Compound ID B5Roza2FEM0
InChI InChI=1S/C52H56O26/c53-19-29-33(55)35(57)37(59)49(71-29)77-41-31-21-67-45(63)26-13-17-28(18-14-26)70-52-44(76-48(66)24-9-5-2-6-10-24)40(62)42(78-50-38(60)36(58)34(56)30(20-54)72-50)32(74-52)22-68-46(64)25-11-15-27(16-12-25)69-51(73-31)43(39(41)61)75-47(65)23-7-3-1-4-8-23/h1-18,29-44,49-62H,19-22H2/t29-,30-,31-,32-,33-,34-,35+,36+,37-,38-,39+,40+,41-,42-,43-,44-,49+,50+,51-,52-/m1/s1
InChIKey SFSKZGVXVQCIFB-OWFJVLGUSA-N
Mol Weight 1097.0 g/mol
Molecular Formula C52H56O26
Exact Mass 1096.305982 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 29HDcuOIDoq
Name 4-{{O-beta-D-Glucopyranosyl-(1->4)-O-2-O-benzoyl-1-O-(1,4-phenylenecarbonyl)-beta-D-glucopyranosyl-(1->6)-O-[beta-D-glucopyranosyl-(1->4)]-2-O-benzoyl-beta-D-glucopyranosyl}oxy}benzoic AcidCyclic Inner Ester
Alternate Name(s) 4-{[O-beta-D-Glucopyranosyl-(1->4)-2-O-benzoyl-beta-D-glucopyranosyl]oxy}benzoic Acid Cyclic Dimeric Ester Pakistolide A (1(2)S,1(3)R,1(4)S,1(5)S,1(6)R,7(2)R,7(3)S,7(4)S,7(5)R,7(6)S)-1(4),7(4)-dihydroxy-4,10-dioxo-1(5),7(3)-bis(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)-1(3),1(4),1(5),1(6),7(3),7(4),7(5),7(6)-octahydro-1(2)H,7(2)H-2,5,8,11-tetraoxa-1,7(2,6)-dipyrana-3,9(1,4)-dibenzenacyclododecaphane-1(3),7(5)-diyl dibenzoate
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C52H56O26
InChI InChI=1S/C52H56O26/c53-19-29-33(55)35(57)37(59)49(71-29)77-41-31-21-67-45(63)26-13-17-28(18-14-26)70-52-44(76-48(66)24-9-5-2-6-10-24)40(62)42(78-50-38(60)36(58)34(56)30(20-54)72-50)32(74-52)22-68-46(64)25-11-15-27(16-12-25)69-51(73-31)43(39(41)61)75-47(65)23-7-3-1-4-8-23/h1-18,29-44,49-62H,19-22H2/t29-,30-,31-,32-,33-,34-,35+,36+,37-,38-,39+,40+,41-,42-,43-,44-,49+,50+,51-,52-/m1/s1
InChIKey SFSKZGVXVQCIFB-OWFJVLGUSA-N
Molecular Weight 1096.994 g/mol
SMILES O[C@@]1([C@]([C@@]([C@](O[C@]1(O[C@]1([C@@]([C@]([C@]2(O[C@@]1(COC(c1ccc(O[C@@]3(O[C@](COC(c4ccc(O2)cc4)=O)([C@]([C@@]([C@]3(OC(c2ccccc2)=O)[H])(O)[H])(O[C@]2([H])O[C@@]([C@]([C@@]([C@]2(O)[H])(O)[H])(O)[H])(CO)[H])[H])[H])[H])cc1)=O)[H])[H])(OC(c1ccccc1)=O)[H])(O)[H])[H])[H])(CO)[H])(O)[H])(O)[H])[H]
SPLASH splash10-0a4i-1910200000-850b9c8b51de5c626f91
Source of Spectrum H-87-423-1
Wiley ID 1785416