Ouabain

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Systematic / IUPAC Name: 3-[(1R,3S,5S,8R,9S,10R,11R,13R,14S,17R)-1,5,11,14-Tetrahydroxy-10-(hydroxymethyl)-13-methyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

ID: Reference2478

Other Names: G-Strophanthin;
Ouabaine;
Strodival;
Acocantherin;
Purostrophan ; more

Formula: C29H44O12

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

Spectral Data

Ouabain 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 8/6/2015 9:44:43 AM
View Mass Spec Data > >

Identificators

InChI InChI=1S/C29H44O12/c1-13-22(34)23(35)24(36)25(40-13)41-15-8-19(32)28(12-30)21-17(3-5-27(28,37)9-15)29(38)6-4-16(14-7-20(33)39-11-14)26(29,2)10-18(21)31/h7,13,15-19,21-25,30-32,34-38H,3-6,8-12H2,1-2H3/t13-,15-,16+,17+,18+,19+,21+,22-,23+,24+,25-,26+,27-,28+,29-/m0/s1
InChI Key LPMXVESGRSUGHW-HBYQJFLCSA-N
Canonical SMILES CC1C(C(C(C(O1)OC2CC(C3(C4C(CCC3(C2)O)C5(CCC(C5(CC4O)C)C6=CC(=O)OC6)O)CO)O)O)O)O
CAS 630604
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Other Names G-Strophanthin;
Ouabaine;
Strodival;
Acocantherin;
Purostrophan;
Astrobain;
Gratibain;
Acocantherine;
Solufantina;
Strophoperm;
Kombetin;
Rectobaina;
Strophalen;
Strophosan;
Uabaina;
Uabanin;
Oubain;
G-Strophicor;
Gratus strophanthin;
Strophanthin-G;
OBN;
3-(α-L-Rhamnopyranosyloxy)-1β,5β,11α,14,19-pentahydroxy-5β-card-20(22)-enolide;
Card-20(22)-enolide, 3-((6-deoxy-α-L-mannopyranosyl)oxy)-1,5,11,14,19-pentahydroxy-, (1β,3β,5β,11α)-;
1β,3β,5β,11α,14,19-Hexahydroxycard-20(22)-enolide 3-(6-deoxy-α-L-mannopyranoside)

In Other Databases

ChEBI CHEBI:472805
HMDb HMDB15224
PubChem 439501
Wikipedia Ouabain
DrugBank DB01092
ChemSpider 388599
ChEMBL CHEMBL222863
KEGG C01443; D00112