3-O-β-D-Glucopyranosylandrographolide

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Systematic / IUPAC Name: (3E,4S)-3-[2-[(1R,4aS,5R,6R,8aS)-5-(Hydroxymethyl)-5,8a-dimethyl-2-methylidene-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-4-hydroxyoxolan-2-one

ID: Reference8211

Other Names: 2(3H)-Furanone, 3-[2-[(1R,4aS,5R,6R,8aS)-6-(β-D-glucopyranosyloxy)decahydro-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl]ethylidene]dihydro-4-hydroxy-, (3E,4S)-;
(1R,2R,4aS,5R,8aS)-1-(Hydroxymethyl)-5-{(2E)-2-[(4S)-4-hydroxy-2-oxodihydro-3(2H)-furanylidene]ethyl}-1,4a-dimethyl-6-methylenedecahydro-2-naphthalenyl β-D-glucopyranoside

Formula: C26H40O10

Spectral Data

3-O-β-D-Glucopyranosylandrographolide 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 4
No. of Spectra 6322
Tandem Spectra MS1, MS2, MS3, MS4
Ionization Methods NSI
Analyzers FT
Last Modification 9/24/2018 7:20:01 AM
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Identificators

InChI InChI=1S/C26H40O10/c1-13-4-7-18-25(2,15(13)6-5-14-16(29)11-34-23(14)33)9-8-19(26(18,3)12-28)36-24-22(32)21(31)20(30)17(10-27)35-24/h5,15-22,24,27-32H,1,4,6-12H2,2-3H3/b14-5+/t15-,16-,17-,18+,19-,20-,21+,22-,24+,25+,26+/m1/s1
InChI Key ZWUABKNXVCUVCG-HHPBHMTBSA-N
Canonical SMILES CC12CCC(C(C1CCC(=C)C2CC=C3C(COC3=O)O)(C)CO)OC4C(C(C(C(O4)CO)O)O)O
CAS
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Other Names 2(3H)-Furanone, 3-[2-[(1R,4aS,5R,6R,8aS)-6-(β-D-glucopyranosyloxy)decahydro-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl]ethylidene]dihydro-4-hydroxy-, (3E,4S)-;
(1R,2R,4aS,5R,8aS)-1-(Hydroxymethyl)-5-{(2E)-2-[(4S)-4-hydroxy-2-oxodihydro-3(2H)-furanylidene]ethyl}-1,4a-dimethyl-6-methylenedecahydro-2-naphthalenyl β-D-glucopyranoside

In Other Databases

ChEMBL CHEMBL472835
PubChem 11519131
ChemSpider 9693919