Structure Database (LMSD)

Common Name
7-Ketodeoxycholic acid
Systematic Name
3α,12α-Dihydroxy-7-oxo-5β-cholan-24-oic Acid
Synonyms
  • 7-ketoDCA
  • 7-oxodeoxycholic acid
LM ID
LMST04010184
Formula
C24H38O5
Exact Mass
Calculate m/z
406.271925
Sum Composition
ST 24:2;O5
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Classification

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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Homo sapiens (#9606)
Mammalia (#40674)
Urinary and fecal keto bile acids in liver cirrhosis.,
Clin Chim Acta, 1981
Pubmed ID: 7285341

String Representations

InChiKey (Click to copy)
RHCPKKNRWFXMAT-RRWYKFPJSA-N
InChi (Click to copy)
InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-18,20,22,25,27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,20+,22+,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])C(=O)C[C@]2([H])C[C@H](O)C1

Other Databases

HMDB ID
HMDB0000391
CHEBI ID
16390
LIPIDBANK ID
BBA0184
PubChem CID
188292
SwissLipids ID
SLM:000001061
Cayman ID
35264

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 412.99
Topological Polar Surface Area 94.83
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 5
logP 4.23
Molar Refractivity 110.06

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Created at
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Updated at
28th Feb 2024