Structure Database (LMSD)
Common Name
Isochenodeoxycholic acid
Systematic Name
3β,7α-Dihydroxy-5β-cholan-24-oic Acid
Synonyms
LM ID
LMST04010034
Formula
Exact Mass
Calculate m/z
392.29266
Sum Composition
Status
Active
3D model of Isochenodeoxycholic acid
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
RUDATBOHQWOJDD-JGFDLHJZSA-N
InChi (Click to copy)
InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,20-,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([H])C[C@@H](O)C1
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Homo sapiens
(#9606)
Mammalia
(#40674)
Identification of bile acids in the serum and urine in cholestasis. Evidence for 6alpha-hydroxylation of bile acids in man.,
Biochem J, 1976
Biochem J, 1976
Pubmed ID:
938463
Other Databases
KEGG ID
HMDB ID
CHEBI ID
LIPIDBANK ID
BBA0034
PubChem CID
SwissLipids ID
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
Admin
Created at
-
Updated at
6th Feb 2024