LIPID MAPS

Structure Database (LMSD)

Download as... MDLMOL SDF CSV TSV PNG

Common Name

6,7-Diketolithocholic acid

Systematic Name

3α-hydroxy-6,7-dioxo-5β-cholan-24-oic acid

Synonyms

6,7-Dioxolithocholic acid
6,7-diketoLCA

LM ID

LMST04010474

Formula

C₂₄H₃₆O₅

Exact Mass

Calculate m/z

404.256275

Sum Composition

ST 24:3;O5

Status

Active

Show lipids differing only in stereochemistry/bond geometry

Main

Classification

String Representations

InChiKey (Click to copy)

FRIRHJVKXFYECW-ZTERCDMUSA-N

InChi (Click to copy)

InChI=1S/C24H36O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20,25H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18+,20+,23-,24-/m1/s1

SMILES (Click to copy)

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

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Mus musculus (#10090)

Mammalia (#40674)

Quantification of bile acids: a mass spectrometry platform for studying gut microbe connection to metabolic diseases.,
J Lipid Res, 2020

Pubmed ID: 31818878

Other Databases

CHEBI ID

139135

PubChem CID

137333800

Calculated Physicochemical Properties

Heavy Atoms 29

Rings 4

Aromatic Rings

Rotatable Bonds 4

Van der Waals Molecular Volume 410.35

Topological Polar Surface Area 91.67

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 5

logP 4.15

Molar Refractivity 108.55

Admin

Created at

28th Feb 2024

Updated at