Neriifolin

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Systematic / IUPAC Name: 3-[(3S,5R,8R,9S,10S,13R,14S,17R)-3-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

ID: Reference2438

Other Names: Neriifolin;
Digitoxigenin 3-(α-L-thevetoside);
3β-(6-Deoxy-3-O-methyl-α-L-glucopyranosyloxy)-14-hydroxy-5β-card-20(22)-enolide

Formula: C30H46O8

Class: Endogenous Metabolites Steroids/Vitamins/Hormones Natural Toxins

Spectral Data

Neriifolin 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 3/12/2015 3:20:24 PM
View Mass Spec Data > >

Identificators

InChI InChI=1S/C30H46O8/c1-16-24(32)26(35-4)25(33)27(37-16)38-19-7-10-28(2)18(14-19)5-6-22-21(28)8-11-29(3)20(9-12-30(22,29)34)17-13-23(31)36-15-17/h13,16,18-22,24-27,32-34H,5-12,14-15H2,1-4H3/t16-,18+,19-,20+,21-,22+,24-,25-,26+,27-,28-,29+,30-/m0/s1
InChI Key VPUNMTHWNSJUOG-BAOINKAISA-N
Canonical SMILES CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)O)C)C)O)OC)O
CAS 466079
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Other Names Neriifolin;
Digitoxigenin 3-(α-L-thevetoside);
3β-(6-Deoxy-3-O-methyl-α-L-glucopyranosyloxy)-14-hydroxy-5β-card-20(22)-enolide

In Other Databases

PubChem 441867
KEGG C08876
ChEBI CHEBI:7522
ChemSpider 390443