Structure Database (LMSD)
Common Name
(23S)-methylcholic acid
Systematic Name
(23S)-methyl-3α,7α,12α-trihydroxy-5β-cholan-24-oic acid
Synonyms
LM ID
LMST04070029
Formula
Exact Mass
Calculate m/z
422.303225
Sum Composition
Status
Curated
3D model of (23S)-methylcholic acid
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
XKZHNFLHDHLLRG-WKZZHUGKSA-N
InChi (Click to copy)
InChI=1S/C25H42O5/c1-13(9-14(2)23(29)30)17-5-6-18-22-19(12-21(28)25(17,18)4)24(3)8-7-16(26)10-15(24)11-20(22)27/h13-22,26-28H,5-12H2,1-4H3,(H,29,30)/t13-,14+,15+,16-,17-,18+,19+,20-,21+,22+,24+,25-/m1/s1
SMILES (Click to copy)
C1C[C@@H](O)C[C@@]2([H])C[C@@H](O)[C@]3([H])[C@@]([H])([C@]21C)C[C@H](O)[C@]1(C)[C@]([C@H](C)C[C@H](C)C(=O)O)([H])CC[C@]13[H]
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
30
Rings
4
Aromatic Rings
0
Rotatable Bonds
4
Van der Waals Molecular Volume
432.93
Topological Polar Surface Area
97.99
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
5
logP
4.55
Molar Refractivity
116.12
Admin
Created at
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Updated at
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