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4-{{O-2-O-Benzoyl-4-O-[(4Z)-1,6-dioxohept-4-enyl]-1-O-(1,4-phenylenecarbonyl)-beta-D-glucopyranosyl-(1->6)-2-O-benzoyl-4-O-[(4Z)-1,6-dioxohept-4-enyl]-beta-D-glucopyranosyl}oxy}benzoic AcidInner Ester

View entire compound with spectra: 1 MS (GC)

4-{{O-2-O-Benzoyl-4-O-[(4Z)-1,6-dioxohept-4-enyl]-1-O-(1,4-phenylenecarbonyl)-beta-D-glucopyranosyl-(1->6)-2-O-benzoyl-4-O-[(4Z)-1,6-dioxohept-4-enyl]-beta-D-glucopyranosyl}oxy}benzoic AcidInner Ester
SpectraBase Compound ID LRHZkqfVPft
InChI InChI=1S/C54H52O20/c1-31(55)13-9-11-19-41(57)71-45-39-29-65-49(61)35-21-27-38(28-22-35)68-54-48(74-52(64)34-17-7-4-8-18-34)44(60)46(72-42(58)20-12-10-14-32(2)56)40(70-54)30-66-50(62)36-23-25-37(26-24-36)67-53(69-39)47(43(45)59)73-51(63)33-15-5-3-6-16-33/h3-10,13-18,21-28,39-40,43-48,53-54,59-60H,11-12,19-20,29-30H2,1-2H3/b13-9-,14-10-/t39-,40-,43+,44+,45-,46-,47-,48-,53-,54-/m1/s1
InChIKey AIGORYPSCVSQEA-JTZKECLPSA-N
Mol Weight 1021.0 g/mol
Molecular Formula C54H52O20
Exact Mass 1020.305194 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 8IqMhr1NPcV
Name 4-{{O-2-O-Benzoyl-4-O-[(4Z)-1,6-dioxohept-4-enyl]-1-O-(1,4-phenylenecarbonyl)-beta-D-glucopyranosyl-(1->6)-2-O-benzoyl-4-O-[(4Z)-1,6-dioxohept-4-enyl]-beta-D-glucopyranosyl}oxy}benzoic AcidInner Ester
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C54H52O20
InChI InChI=1S/C54H52O20/c1-31(55)13-9-11-19-41(57)71-45-39-29-65-49(61)35-21-27-38(28-22-35)68-54-48(74-52(64)34-17-7-4-8-18-34)44(60)46(72-42(58)20-12-10-14-32(2)56)40(70-54)30-66-50(62)36-23-25-37(26-24-36)67-53(69-39)47(43(45)59)73-51(63)33-15-5-3-6-16-33/h3-10,13-18,21-28,39-40,43-48,53-54,59-60H,11-12,19-20,29-30H2,1-2H3/b13-9-,14-10-/t39-,40-,43+,44+,45-,46-,47-,48-,53-,54-/m1/s1
InChIKey AIGORYPSCVSQEA-JTZKECLPSA-N
Molecular Weight 1020.990 g/mol
SMILES O[C@]1([C@@]([C@@]2(O[C@@](Oc3ccc(C(OC[C@@]4([C@]([C@@]([C@]([C@](Oc5ccc(C(OC2)=O)cc5)(O4)[H])(OC(c2ccccc2)=O)[H])(O)[H])(OC(CC\C=C/C(C)=O)=O)[H])[H])=O)cc3)([C@@]1(OC(c1ccccc1)=O)[H])[H])[H])(OC(CC\C=C/C(C)=O)=O)[H])[H]
SPLASH splash10-0a4i-1901000000-782565b7a9882e76e150
Source of Spectrum H-87-424-2
Synonyms Pakistolide B 4-{{2-O-Benzoyl-4-O-[(4Z)-1,6-dioxohept-4-enyl]-beta-D-glucopyranosyl}oxy}benzoic Acid Cyclic Dimeric Ester (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(((Z)-6-oxohept-4-enoyl)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
Wiley ID 1785417