Cymarin

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Systematic / IUPAC Name: (3S,5S,8R,9S,10S,13R,14S,17R)-5,14-Dihydroxy-3-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-10-carbaldehyde

ID: Reference2009

Other Names: k-Strophanthin-α;
Strophanthidin 3-O-β-D-cymaroside

Formula: C30H44O9

Class: Endogenous Metabolites

Spectral Data

Cymarin 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 ; Q Exactive Plus Orbitrap
No. of Spectral Trees 2
No. of Spectra 206
Tandem Spectra MS1, MS2
Ionization Methods ESI; NSI
Analyzers FT
Last Modification 4/17/2018 10:25:29 AM
View Mass Spec Data > >

Identificators

InChI InChI=1S/C30H44O9/c1-17-26(33)23(36-3)13-25(38-17)39-19-4-9-28(16-31)21-5-8-27(2)20(18-12-24(32)37-15-18)7-11-30(27,35)22(21)6-10-29(28,34)14-19/h12,16-17,19-23,25-26,33-35H,4-11,13-15H2,1-3H3/t17-,19+,20-,21+,22-,23+,25+,26-,27-,28+,29+,30+/m1/s1
InChI Key XQCGNURMLWFQJR-ZNDDOCHDSA-N
Canonical SMILES CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C=O)OC)O
CAS 508770
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Other Names k-Strophanthin-α;
Strophanthidin 3-O-β-D-cymaroside

In Other Databases

KEGG C08859
Wikipedia Cymarin
ChemSpider 390429
PubChem 441853