Neoandrographolide

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Systematic / IUPAC Name: {(1R,4aS,5R,8aS)-1,4a-Dimethyl-6-methylene-5-[2-(2-oxo-2,5-dihydro-3-furanyl)ethyl]decahydro-1-naphthalenyl}methyl β-D-glucopyranoside

ID: Reference5884

Other Names:

Formula: C26H40O8

Class: Endogenous Metabolites

Spectral Data

Neoandrographolide 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 Q Exactive Orbitrap
No. of Spectral Trees 1
No. of Spectra 117
Tandem Spectra MS1, MS2
Ionization Methods ESI
Analyzers FT
Last Modification 11/2/2016 2:44:14 PM
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Identificators

InChI InChI=1S/C26H40O8/c1-15-5-8-19-25(2,14-33-24-22(30)21(29)20(28)18(13-27)34-24)10-4-11-26(19,3)17(15)7-6-16-9-12-32-23(16)31/h9,17-22,24,27-30H,1,4-8,10-14H2,2-3H3/t17-,18-,19-,20-,21+,22-,24-,25+,26+/m1/s1
InChI Key YGCYRQKJYWQXHG-RDNQFMDVSA-N
Canonical SMILES CC1(CCCC2(C1CCC(=C)C2CCC3=CCOC3=O)C)COC4C(C(C(C(O4)CO)O)O)O
CAS 27215141
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Other Names

In Other Databases

ChEMBL CHEMBL480853
PubChem 9848024
ChemSpider 8023737