Structure Database (LMSD)

HO OH H H O OH OH H H H
Common Name
(23S)-methylcholic acid
Systematic Name
(23S)-methyl-3α,7α,12α-trihydroxy-5β-cholan-24-oic acid
Synonyms
LM ID
LMST04070029
Formula
C25H42O5
Exact Mass
Calculate m/z
422.303225
Sum Composition
ST 25:1;O5
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Bile acids and derivatives [ST04]
C25 bile acids, alcohols, and derivatives [ST0407]

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]

References

Other Databases

CHEBI ID
488147
PubChem CID
17756586

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

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Created at
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Updated at
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