Oregonin

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Systematic / IUPAC Name: (5S)-1,7-Bis(3,4-dihydroxyphenyl)-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyheptan-3-one

ID: Reference8201

Other Names: 3-Heptanone, 1,7-bis(3,4-dihydroxyphenyl)-5-(β-D-xylopyranosyloxy)-, (5S)-;
(3S)-1,7-Bis(3,4-dihydroxyphenyl)-5-oxo-3-heptanyl β-D-xylopyranoside

Formula: C24H30O10

Spectral Data

Oregonin mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

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Available MS Data

Used Instruments Orbitrap Fusion Lumos with ETD LBP FAIMS
No. of Spectral Trees 1
No. of Spectra 155
Tandem Spectra MS1, MS2
Ionization Methods NSI
Analyzers FT
Last Modification 9/11/2018 10:52:09 AM
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Identificators

InChI InChI=1S/C24H30O10/c25-15(5-1-13-3-7-17(26)19(28)9-13)11-16(6-2-14-4-8-18(27)20(29)10-14)34-24-23(32)22(31)21(30)12-33-24/h3-4,7-10,16,21-24,26-32H,1-2,5-6,11-12H2/t16-,21+,22-,23+,24-/m0/s1
InChI Key AQRNEKDRSXYJIN-IRFILORWSA-N
Canonical SMILES C1C(C(C(C(O1)OC(CCC2=CC(=C(C=C2)O)O)CC(=O)CCC3=CC(=C(C=C3)O)O)O)O)O
CAS
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Other Names 3-Heptanone, 1,7-bis(3,4-dihydroxyphenyl)-5-(β-D-xylopyranosyloxy)-, (5S)-;
(3S)-1,7-Bis(3,4-dihydroxyphenyl)-5-oxo-3-heptanyl β-D-xylopyranoside

In Other Databases

ChemSpider 22913739
ChEMBL CHEMBL464570
PubChem 14707658