Structure Database (LMSD)

Systematic Name
3α,7β,21chi-Trihydroxy-5β-cholan-24-oic Acid
Synonyms
LM ID
LMST04010248
Formula
C24H40O5
Exact Mass
Calculate m/z
408.287575
Sum Composition
ST 24:1;O5
Status
Active
Show lipids differing only in stereochemistry/bond geometry

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)
Abnormal urinary bile acids in a patient suffering from cerebrotendinous xanthomatosis during oral administration of ursodeoxycholic acid.,
Biochim Biophys Acta, 1987
Pubmed ID: 3801500

String Representations

InChiKey (Click to copy)
TWCXLQXSLBRURL-ASYSNUCISA-N
InChi (Click to copy)
InChI=1S/C24H40O5/c1-23-9-7-16(26)11-15(23)12-20(27)22-18-5-4-17(14(13-25)3-6-21(28)29)24(18,2)10-8-19(22)23/h14-20,22,25-27H,3-13H2,1-2H3,(H,28,29)/t14-,15-,16+,17+,18-,19-,20-,22-,23-,24+/m0/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(CO)CCC(O)=O)CC[C@@]4([H])[C@]3([H])[C@@H](O)C[C@]2([H])C[C@H](O)C1

Other Databases

CHEBI ID
187989
LIPIDBANK ID
BBA0248
PubChem CID
5284002

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 415.63
Topological Polar Surface Area 97.99
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 4.31
Molar Refractivity 111.57

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Updated at
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