Proscillaridin A

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Systematic / IUPAC Name: 5-[(3S,8R,9S,10R,13R,14S,17R)-14-Hydroxy-10,13-dimethyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one

ID: Reference2338

Other Names: (3β)-3-[(6-Deoxy-α-L-mannopyranosyl)oxy]-14-hydroxybufa-4,20,22-trienolide;
Proscillaridin

Formula: C30H42O8

Class: Therapeutics/Prescription Drugs Natural Products/Medicines Endogenous Metabolites

Spectral Data

Proscillaridin A 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 Plus Orbitrap
No. of Spectral Trees 1
No. of Spectra 45
Tandem Spectra MS1, MS2
Ionization Methods ESI
Analyzers FT
Last Modification 2/26/2015 11:01:18 AM
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Identificators

InChI InChI=1S/C30H42O8/c1-16-24(32)25(33)26(34)27(37-16)38-19-8-11-28(2)18(14-19)5-6-22-21(28)9-12-29(3)20(10-13-30(22,29)35)17-4-7-23(31)36-15-17/h4,7,14-16,19-22,24-27,32-35H,5-6,8-13H2,1-3H3/t16-,19-,20+,21-,22+,24-,25+,26+,27-,28-,29+,30-/m0/s1
InChI Key MYEJFUXQJGHEQK-ALRJYLEOSA-N
Canonical SMILES CC1C(C(C(C(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3=C2)O)C6=COC(=O)C=C6)C)C)O)O)O
CAS 466068
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Other Names (3β)-3-[(6-Deoxy-α-L-mannopyranosyl)oxy]-14-hydroxybufa-4,20,22-trienolide;
Proscillaridin

In Other Databases

KEGG D01379; C12816
ChEMBL CHEMBL600325
Wikipedia Proscillaridin
PubChem 5284613
ChemSpider 4447658