LIPID MAPS

Structure Database (LMSD)

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Systematic Name

11β-Hydroxy-5β-cholan-24-oic Acid

Synonyms

LM ID

LMST04010397

Formula

C₂₄H₄₀O₃

Exact Mass

Calculate m/z

376.297745

Sum Composition

ST 24:1;O3

Status

Active

Show lipids differing only in stereochemistry/bond geometry

No other lipid differing only in stereochemistry/bond geometry found

Classification

String Representations

InChiKey (Click to copy)

UQMYSCPTGQUMHJ-LWSZMBQKSA-N

InChi (Click to copy)

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

SMILES (Click to copy)

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

Other Databases

LIPIDBANK ID

BBA0681

PubChem CID

5284141

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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