Structure Database (LMSD)
Common Name
Dihomolithocholic acid
Systematic Name
24-dihomo-3α-hydroxy-5β-cholan-26-oic acid
Synonyms
LM ID
LMST04020035
Formula
Exact Mass
Calculate m/z
404.329045
Sum Composition
Status
Active
No other lipid differing only in stereochemistry/bond geometry found
3D model of Dihomolithocholic 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)
FFEXYSPMUAOYQN-GBURMNQMSA-N
InChi (Click to copy)
InChI=1S/C26H44O3/c1-17(6-4-5-7-24(28)29)21-10-11-22-20-9-8-18-16-19(27)12-14-25(18,2)23(20)13-15-26(21,22)3/h17-23,27H,4-16H2,1-3H3,(H,28,29)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCCCC(=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
29
Rings
4
Aromatic Rings
0
Rotatable Bonds
6
Van der Waals Molecular Volume
432.65
Topological Polar Surface Area
57.53
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
3
logP
6.57
Molar Refractivity
117.00
Admin
Created at
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Updated at
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