LIPID MAPS

Structure Database (LMSD)

Systematic Name

12α-Hydroxy-5β-cholan-24-oic Acid

Synonyms

LM ID

LMST04010015

Status

Active

Exact Mass

Calculate m/z

376.297745

Formula

C₂₄H₄₀O₃

Abbrev

ST 24:1;O3

Show lipids differing only in stereochemistry/bond geometry

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MDLMOL SDF CSV TSV

MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)

OBUOWZOYJNAMCZ-VSRDABHLSA-N

InChi (Click to copy)

InChI=1S/C24H40O3/c1-15(7-12-22(26)27)18-10-11-19-17-9-8-16-6-4-5-13-23(16,2)20(17)14-21(25)24(18,19)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16+,17+,18-,19+,20+,21+,23+,24-/m1/s1

SMILES (Click to copy)

C1[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])CC[C@]2([H])CCC1

References

Other Databases

LIPIDBANK ID

BBA0015

PubChem CID

5283811

Calculated Physicochemical Properties

Heavy Atoms 27

Rings 4

Aromatic Rings 0

Rotatable Bonds 4

Van der Waals Molecular Volume 398.05

Topological Polar Surface Area 57.53

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 3

logP 5.79

Molar Refractivity 107.77

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