Andrographolide

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

ID: Reference6152

Other Names: (S,E)-4-Hydroxy-3-{2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylenedecahydronaphthalen-1-yl]ethylidene}dihydrofuran-2(3H)-one ;
(3E,4S)-3-{2-[(1R,4aS,5R,6R,8aS)-6-Hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-decalin-1-yl]ethylidene}-4-hydroxy-tetrahydrofuran-2-one ;
(3E,4S)-3-{2-[(1R,4aS,5R,6R,8aS)-6-Hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene}-4-hydroxyoxolan-2-one ;
(3E,4S)-4-Hydroxy-3-{2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidenedecahydronaphthalen-1-yl]ethylidene}dihydrofuran-2(3H)-one;
2(3H)-Furanone, 3-{2-[(1R,4aS,5R,6R,8aS)-decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl]ethylidene}dihydro-4-hydroxy-, (3E,4S)- ; more

Formula: C20H30O5

Class: Endogenous Metabolites Natural Products/Medicines

Spectral Data

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 Orbitrap Elite
No. of Spectral Trees 1
No. of Spectra 1045
Tandem Spectra MS1, MS2, MS3
Ionization Methods NSI
Analyzers IT; FT
Last Modification 12/12/2016 7:40:23 AM
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Identificators

InChI InChI=1S/C20H30O5/c1-12-4-7-16-19(2,9-8-17(23)20(16,3)11-21)14(12)6-5-13-15(22)10-25-18(13)24/h5,14-17,21-23H,1,4,6-11H2,2-3H3/b13-5+/t14-,15-,16+,17-,19+,20+/m1/s1
InChI Key BOJKULTULYSRAS-OTESTREVSA-N
Canonical SMILES CC12CCC(C(C1CCC(=C)C2CC=C3C(COC3=O)O)(C)CO)O
CAS 5508587
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Other Names (S,E)-4-Hydroxy-3-{2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylenedecahydronaphthalen-1-yl]ethylidene}dihydrofuran-2(3H)-one ;
(3E,4S)-3-{2-[(1R,4aS,5R,6R,8aS)-6-Hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-decalin-1-yl]ethylidene}-4-hydroxy-tetrahydrofuran-2-one ;
(3E,4S)-3-{2-[(1R,4aS,5R,6R,8aS)-6-Hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene}-4-hydroxyoxolan-2-one ;
(3E,4S)-4-Hydroxy-3-{2-[(1R,4aS,5R,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidenedecahydronaphthalen-1-yl]ethylidene}dihydrofuran-2(3H)-one;
2(3H)-Furanone, 3-{2-[(1R,4aS,5R,6R,8aS)-decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylene-1-naphthalenyl]ethylidene}dihydro-4-hydroxy-, (3E,4S)- ;
3α,14,15,18-Tetrahydroxy-5b,9bH,10a-labda-8(20),12-dien-16-oic acid γ-lactone;
3-{2-[Decahydro-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylenenaphthyl]ethylidene}dihydro-4-hydroxyfuran-2(3H)-one

In Other Databases

PubChem 5318517
KEGG C20214
ChemSpider 4477067
ChEBI CHEBI:65408
ChEMBL CHEMBL186141