LIPID MAPS

Structure Database (LMSD)

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Common Name

Lagodeoxycholic acid

Systematic Name

3α,12β-Dihydroxy-5β-cholan-24-oic Acid

Synonyms

LM ID

LMST04010041

Formula

C₂₄H₄₀O₄

Exact Mass

Calculate m/z

392.29266

Sum Composition

ST 24:1;O4

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

KXGVEGMKQFWNSR-MFSKYVBHSA-N

InChi (Click to copy)

InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,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])C[C@H](O)C1

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Homo sapiens (#9606)

Mammalia (#40674)

Identification of mono- and dihydroxy bile acids in human feces by gas-liquid chromatography and mass spectrometry.,
J Lipid Res, 1966

Pubmed ID: 5966634

Other Databases

KEGG ID

C17646

HMDB ID

HMDB0000411

CHEBI ID

81242

LIPIDBANK ID

BBA0041

PubChem CID

5283831

Calculated Physicochemical Properties

Heavy Atoms 28

Rings 4

Aromatic Rings 0

Rotatable Bonds 4

Van der Waals Molecular Volume 406.84

Topological Polar Surface Area 77.76

Hydrogen Bond Donors 3

Hydrogen Bond Acceptors 4

logP 5.05

Molar Refractivity 109.67

Admin

Created at

Updated at

4th Feb 2021