14-Deoxy-11,12-didehydro andrographolide

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Systematic / IUPAC Name: 3-{(E)-2-[(1R,4aS,5R,6R,8aR)-6-Hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylenedecahydro-1-naphthalenyl]vinyl}-2(5H)-furanone

ID: Reference5834

Other Names: 14-Deoxy-11,12-dehydroandrographolide;
3-{(E)-2-[(1R,4aS,5R,6R,8aR)-6-Hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidenedecahydronaphthalen-1-yl]ethenyl}furan-2(5H)-one;
4-{(E)-2-[(1R,4aS,5R,6R,8aR)-6-Hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl}-2H-furan-5-one ;
14-Dehydro andrographolide

Formula: C20H28O4

Class: Endogenous Metabolites

Spectral Data

14-Deoxy-11,12-didehydro andrographolide 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 119
Tandem Spectra MS1, MS2
Ionization Methods ESI
Analyzers FT
Last Modification 10/26/2016 12:18:25 PM
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Identificators

InChI InChI=1S/C20H28O4/c1-13-4-7-16-19(2,10-8-17(22)20(16,3)12-21)15(13)6-5-14-9-11-24-18(14)23/h5-6,9,15-17,21-22H,1,4,7-8,10-12H2,2-3H3/b6-5+/t15-,16+,17-,19+,20+/m1/s1
InChI Key XMJAJFVLHDIEHF-CRBRZBHVSA-N
Canonical SMILES CC12CCC(C(C1CCC(=C)C2C=CC3=CCOC3=O)(C)CO)O
CAS 42895589
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Other Names 14-Deoxy-11,12-dehydroandrographolide;
3-{(E)-2-[(1R,4aS,5R,6R,8aR)-6-Hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidenedecahydronaphthalen-1-yl]ethenyl}furan-2(5H)-one;
4-{(E)-2-[(1R,4aS,5R,6R,8aR)-6-Hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethenyl}-2H-furan-5-one ;
14-Dehydro andrographolide

In Other Databases

ChEMBL CHEMBL361568
ChEBI CHEBI:69808
PubChem 5708351
ChemSpider 4647111