Tomatidine

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Systematic / IUPAC Name: (3β,5α,25S)-Spirosolan-3-ol

ID: Reference6236

Other Names: (22S,25S)-5α-Spirosolan-3β-ol;
(3β,5α,22β,25S)-Spirosolan-3-ol;
5α-Tomatidan-3β-ol;
Tomatidin

Formula: C27H45NO2

Class: Endogenous Metabolites

Spectral Data

Tomatidine 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 Elite
No. of Spectral Trees 1
No. of Spectra 2914
Tandem Spectra MS1, MS2, MS3, MS4, MS5, MS6
Ionization Methods NSI
Analyzers IT; FT
Last Modification 1/20/2017 10:25:54 AM
View Mass Spec Data > >

Identificators

InChI InChI=1S/C27H45NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28-29H,5-15H2,1-4H3/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27-/m0/s1
InChI Key XYNPYHXGMWJBLV-VXPJTDKGSA-N
Canonical SMILES CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)O)C)C)C)NC1
CAS
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Other Names (22S,25S)-5α-Spirosolan-3β-ol;
(3β,5α,22β,25S)-Spirosolan-3-ol;
5α-Tomatidan-3β-ol;
Tomatidin

In Other Databases

PubChem 65576
KEGG C10826
ChEBI CHEBI:9629
ChemSpider 59019
ChemIDPlus 000077598
ChEMBL CHEMBL2165711