Isotaxiresinol

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Systematic / IUPAC Name: 4-[(1S,2R,3R)-7-Hydroxy-2,3-bis(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydro-1-naphthalenyl]-1,2-benzenediol

ID: Reference7857

Other Names: 4-[(1S,2R,3R)-7-Hydroxy-2,3-bis(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]benzene-1,2-diol

Formula: C19H22O6

Spectral Data

Isotaxiresinol 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 162
Tandem Spectra MS1, MS2
Ionization Methods NSI
Analyzers FT
Last Modification 4/26/2018 6:42:00 AM
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Identificators

InChI InChI=1S/C19H22O6/c1-25-18-6-11-4-12(8-20)14(9-21)19(13(11)7-17(18)24)10-2-3-15(22)16(23)5-10/h2-3,5-7,12,14,19-24H,4,8-9H2,1H3/t12-,14-,19-/m0/s1
InChI Key GQLVRVYXAHDDLB-PJFSTRORSA-N
Canonical SMILES COC1=C(C=C2C(C(C(CC2=C1)CO)CO)C3=CC(=C(C=C3)O)O)O
CAS
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Other Names 4-[(1S,2R,3R)-7-Hydroxy-2,3-bis(hydroxymethyl)-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]benzene-1,2-diol

In Other Databases

PubChem 9841162
ChEBI CHEBI:70194
ChEMBL CHEMBL1668111
ChemSpider 8016877