Structure Database (LMSD)

Common Name
Lagodeoxycholic acid
Systematic Name
3α,12β-Dihydroxy-5β-cholan-24-oic Acid
Synonyms
LM ID
LMST04010041
Status
Active
Exact Mass
Calculate m/z
392.29266
Formula
C24H40O4
Abbrev
ST 24:1;O4
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MDLMOL SDF CSV TSV
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Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Bile acids and derivatives [ST04]
C24 bile acids, alcohols, and derivatives [ST0401]

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

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Created at
-
Updated at
4th Feb 2021