Veratramine

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Systematic / IUPAC Name: (3β,23R)-14,15,16,17-Tetradehydroveratraman-3,23-diol

ID: Reference5841

Other Names: (2S,3R,5S)-2-{(S)-1-[(3S,6aR,11aS,11bR)-3-Hydroxy-10,11b-dimethyl-2,3,4,6,6a,11,11a,11b-octahydro-1H-benzo[a]fluoren-9-yl]ethyl}-5-methylpiperidin-3-ol ;
(2S,3R,5S)-2-{(1S)-1-[(3S,6aR,11aS,11bR)-3-Hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-9-yl]ethyl}-5-methylpiperidin-3-ol ;
5S-Methyl-2S-{1S-[2,3S,4,6,6aR,11,11aS,11bR-octahydro-3R-hydroxy-10,11b-dimethyl-1H-benzo[a]fluoren-9-yl]ethyl}-3-piperidinol

Formula: C27H39NO2

Class: Endogenous Metabolites

Spectral Data

Veratramine 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 Orbitrap
No. of Spectral Trees 1
No. of Spectra 119
Tandem Spectra MS1, MS2
Ionization Methods ESI
Analyzers FT
Last Modification 10/27/2016 6:25:47 AM
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Identificators

InChI InChI=1S/C27H39NO2/c1-15-11-25(30)26(28-14-15)17(3)20-7-8-21-22-6-5-18-12-19(29)9-10-27(18,4)24(22)13-23(21)16(20)2/h5,7-8,15,17,19,22,24-26,28-30H,6,9-14H2,1-4H3/t15-,17-,19-,22-,24-,25+,26-,27-/m0/s1
InChI Key MALFODICFSIXPO-KFKQDBFTSA-N
Canonical SMILES CC1CC(C(NC1)C(C)C2=C(C3=C(C=C2)C4CC=C5CC(CCC5(C4C3)C)O)C)O
CAS 60708
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Other Names (2S,3R,5S)-2-{(S)-1-[(3S,6aR,11aS,11bR)-3-Hydroxy-10,11b-dimethyl-2,3,4,6,6a,11,11a,11b-octahydro-1H-benzo[a]fluoren-9-yl]ethyl}-5-methylpiperidin-3-ol ;
(2S,3R,5S)-2-{(1S)-1-[(3S,6aR,11aS,11bR)-3-Hydroxy-10,11b-dimethyl-1,2,3,4,6,6a,11,11a-octahydrobenzo[a]fluoren-9-yl]ethyl}-5-methylpiperidin-3-ol ;
5S-Methyl-2S-{1S-[2,3S,4,6,6aR,11,11aS,11bR-octahydro-3R-hydroxy-10,11b-dimethyl-1H-benzo[a]fluoren-9-yl]ethyl}-3-piperidinol

In Other Databases

PubChem 6070
ChemSpider 5845
ChEBI CHEBI:9951
ChEMBL CHEMBL464724
Wikipedia Veratramine
ChemIDPlus 000060708
KEGG C10829