For citations & permissions, please see: Citations & Permissions - Wiley Science Solutions*

*Links on SpectraBase are not permalinks.

3-Deoxy-5,8-bis{O-[(2E)-3-8(3,4-dihydroxyphenyl)-1-oxoprop-2-en-1yl]}-beta-D-gluco-oct-2-ulopyranosonosyl 3-Deoxy-4,8-bis{O-[(2E)-3-(3,4-dihydroxyphenyl)1-oxoprop-2-en-1-yl]}-beta-D-gluco-oct-2-ulopyranosidonic Acid

View entire compound with spectra: 1 MS (GC)

3-Deoxy-5,8-bis{O-[(2E)-3-8(3,4-dihydroxyphenyl)-1-oxoprop-2-en-1yl]}-beta-D-gluco-oct-2-ulopyranosonosyl 3-Deoxy-4,8-bis{O-[(2E)-3-(3,4-dihydroxyphenyl)1-oxoprop-2-en-1-yl]}-beta-D-gluco-oct-2-ulopyranosidonic Acid
SpectraBase Compound ID A0UQb3QRHh7
InChI InChI=1S/C52H50O27/c53-29-9-1-25(17-33(29)57)5-13-41(64)73-23-38(62)46-45(68)40(75-43(66)15-7-27-3-11-31(55)35(59)19-27)22-52(77-46,50(71)72)79-51(49(69)70)21-37(61)47(76-44(67)16-8-28-4-12-32(56)36(60)20-28)48(78-51)39(63)24-74-42(65)14-6-26-2-10-30(54)34(58)18-26/h1-20,37-40,45-48,53-63,68H,21-24H2,(H,69,70)(H,71,72)/b13-5+,14-6+,15-7+,16-8+/t37-,38?,39?,40-,45+,46-,47+,48-,51-,52-/m1/s1
InChIKey GSOGCNCGDBJIJX-IHJXHNPVSA-N
Mol Weight 1106.9 g/mol
Molecular Formula C52H50O27
Exact Mass 1106.253946 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

View the Full Spectrum for FREE!

The full spectrum can only be viewed using a FREE account.

SpectraBase Spectrum ID B2uzOkBUsds
Name 3-Deoxy-5,8-bis{O-[(2E)-3-8(3,4-dihydroxyphenyl)-1-oxoprop-2-en-1yl]}-beta-D-gluco-oct-2-ulopyranosonosyl 3-Deoxy-4,8-bis{O-[(2E)-3-(3,4-dihydroxyphenyl)1-oxoprop-2-en-1-yl]}-beta-D-gluco-oct-2-ulopyranosidonic Acid
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C52H50O27
InChI InChI=1S/C52H50O27/c53-29-9-1-25(17-33(29)57)5-13-41(64)73-23-38(62)46-45(68)40(75-43(66)15-7-27-3-11-31(55)35(59)19-27)22-52(77-46,50(71)72)79-51(49(69)70)21-37(61)47(76-44(67)16-8-28-4-12-32(56)36(60)20-28)48(78-51)39(63)24-74-42(65)14-6-26-2-10-30(54)34(58)18-26/h1-20,37-40,45-48,53-63,68H,21-24H2,(H,69,70)(H,71,72)/b13-5+,14-6+,15-7+,16-8+/t37-,38?,39?,40-,45+,46-,47+,48-,51-,52-/m1/s1
InChIKey GSOGCNCGDBJIJX-IHJXHNPVSA-N
Molecular Weight 1106.945 g/mol
SMILES Oc1ccc(\C=C\C(O[C@]2([C@@](C[C@](O[C@@]3(O[C@](C(COC(=O)\C=C\c4cc(c(cc4)O)O)O)([C@]([C@@](C3)(OC(=O)\C=C\c3cc(c(cc3)O)O)[H])(O)[H])[H])C(=O)O)(O[C@@]2(C(O)COC(=O)\C=C\c2ccc(c(c2)O)O)[H])C(O)=O)(O)[H])[H])=O)cc1O
SPLASH splash10-03dj-0100090000-bd5b3e77af8f7d0d47ed
Source of Spectrum H-95-1621-2
Synonyms (2R,4R,5S,6R)-2-(((2R,4R,5S,6R)-2-carboxy-4-(((E)-3-(3,4-dihydroxyphenyl)acryloyl)oxy)-6-((R)-2-(((E)-3-(3,4-dihydroxyphenyl)acryloyl)oxy)-1-hydroxyethyl)-5-hydroxytetrahydro-2H-pyran-2-yl)oxy)-5-(((E)-3-(3,4-dihydroxyphenyl)acryloyl)oxy)-6-((S)-2-(((E)-3-(3,4-dihydroxyphenyl)acryloyl)oxy)-1-hydroxyethyl)-4-hydroxytetrahydro-2H-pyran-2-carboxylic acid (2RS,4RS,5SR,6RS)-2-(((2RS,4RS,5SR,6RS)-2-carboxy-4-(((E)-3-(3,4-dihydroxyphenyl)acryloyl)oxy)-6-((R)-2-(((E)-3-(3,4-dihydroxyphenyl)acryloyl)oxy)-1-hydroxyethyl)-5-hydroxytetrahydro-2H-pyran-2-yl)oxy)-5-(((E)-3-(3,4-dihydroxyphenyl)acryloyl)oxy)-6-((S)-2-(((E)-3-(3,4-dihydroxyphenyl)acryloyl)oxy)-1-hydroxyethyl)-4-hydroxytetrahydro-2H-pyran-2-carboxylic acid
Wiley ID 1784468