Cynaropicrin

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Systematic / IUPAC Name: (3aR,4S,6aR,8S,9aR,9bR)-8-Hydroxy-3,6,9-tris(methylene)-2-oxododecahydroazuleno[4,5-b]furan-4-yl 2-(hydroxymethyl)acrylate

ID: Reference7909

Other Names: Aguerin;
[(3aR,4S,6aR,8S,9aR,9bR)-8-Hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-(hydroxymethyl)prop-2-enoate ;
2-Propenoic acid, 2-(hydroxymethyl)-, (3aR,4S,6aR,8S,9aR,9bR)-dodecahydro-8-hydroxy-3,6,9-tris(methylene)-2-oxoazuleno[4,5-b]furan-4-yl ester

Formula: C19H22O6

Spectral Data

Cynaropicrin mass spectral data can be found in a separate interface. The data are manually curated and of the highest quality.

View Mass Spectra

Available MS Data

Used Instruments Orbitrap Fusion Lumos with ETD LBP FAIMS
No. of Spectral Trees 3
No. of Spectra 4753
Tandem Spectra MS1, MS2, MS3, MS4
Ionization Methods NSI
Analyzers FT
Last Modification 5/9/2018 1:02:33 PM
View Mass Spec Data > >

Identificators

InChI InChI=1S/C19H22O6/c1-8-5-14(24-18(22)9(2)7-20)16-11(4)19(23)25-17(16)15-10(3)13(21)6-12(8)15/h12-17,20-21H,1-7H2/t12-,13-,14-,15-,16+,17+/m0/s1
InChI Key KHSCYOFDKADJDJ-NQLMQOPMSA-N
Canonical SMILES C=C1CC(C2C(C3C1CC(C3=C)O)OC(=O)C2=C)OC(=O)C(=C)CO
CAS
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Other Names Aguerin;
[(3aR,4S,6aR,8S,9aR,9bR)-8-Hydroxy-3,6,9-trimethylidene-2-oxo-3a,4,5,6a,7,8,9a,9b-octahydroazuleno[4,5-b]furan-4-yl] 2-(hydroxymethyl)prop-2-enoate ;
2-Propenoic acid, 2-(hydroxymethyl)-, (3aR,4S,6aR,8S,9aR,9bR)-dodecahydro-8-hydroxy-3,6,9-tris(methylene)-2-oxoazuleno[4,5-b]furan-4-yl ester

In Other Databases

PubChem 119093
Wikipedia Cynaropicrin
ChemIDPlus 035730780
KEGG C09385
ChemSpider 106409
ChEMBL CHEMBL374146
ChEBI CHEBI:4038