Structure Database (LMSD)
Common Name
Homodeoxycholic acid
Systematic Name
24-homo-3α,12α-dihydroxy-5β-cholan-25-oic acid
Synonyms
LM ID
LMST04070031
Formula
Exact Mass
Calculate m/z
420.287575
Sum Composition
Status
Active
3D model of Homodeoxycholic acid
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
NTGHGWPWDFOUIA-SVBWUSGOSA-N
InChi (Click to copy)
InChI=1S/C25H40O5/c1-14(21(27)8-9-23(29)30)18-6-7-19-17-5-4-15-12-16(26)10-11-24(15,2)20(17)13-22(28)25(18,19)3/h14-20,22,26,28H,4-13H2,1-3H3,(H,29,30)/t14-,15+,16+,17-,18+,19-,20-,22-,24-,25+/m0/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])C[C@H](O)[C@]4(C)[C@@]([H])([C@]([H])(C)C(=O)CCC(O)=O)CC[C@@]4([H])[C@]3([H])CC[C@]2([H])C[C@H](O)C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
30
Rings
4
Aromatic Rings
0
Rotatable Bonds
5
Van der Waals Molecular Volume
430.29
Topological Polar Surface Area
94.83
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
5
logP
4.62
Molar Refractivity
114.68
Admin
Created at
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Updated at
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