Structure Database (LMSD)

HO H H H O H N H
Common Name
tomatidine
Systematic Name
(22S,25S)-spirosolan-3β-ol
Synonyms
LM ID
LMST01150003
Formula
C27H45NO2
Exact Mass
Calculate m/z
415.345029
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Solanidines and alkaloid derivatives [ST0115]

String Representations

InChiKey (Click to copy)
XYNPYHXGMWJBLV-NYAPYGRYSA-N
InChi (Click to copy)
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
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@H]5[C@H](C)[C@]6(CCC(CN6)C)O[C@H]5C[C@@]4([H])[C@]3([H])CC[C@@]2([H])C[C@@H](O)C1

References

Other Databases

CHEBI ID
95189
PubChem CID
6713949

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 6
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 430.08
Topological Polar Surface Area 43.56
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 6.51
Molar Refractivity 121.80

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Updated at
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