Structure Database (LMSD)
Systematic Name
3α,5β,7β-Trihydroxycholan-24-oic Acid
Synonyms
LM ID
LMST04010247
Status
Active
Exact Mass
Calculate m/z
408.287575
Formula
Abbrev
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
FRIBRXMIZUPTCV-QGRYLMOLSA-N
InChi (Click to copy)
InChI=1S/C24H40O5/c1-14(4-7-20(27)28)16-5-6-17-21-18(9-10-22(16,17)2)23(3)11-8-15(25)12-24(23,29)13-19(21)26/h14-19,21,25-26,29H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18+,19+,21+,22-,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@@H](O)C[C@]2(O)C[C@H](O)C1
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
Biochim Biophys Acta, 1987
Pubmed ID:
3801500
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
29
Rings
4
Aromatic Rings
0
Rotatable Bonds
4
Van der Waals Molecular Volume
415.63
Topological Polar Surface Area
97.99
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
5
logP
4.45
Molar Refractivity
111.64
Admin
Created at
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Updated at
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