Structure Database (LMSD)
Systematic Name
3α,7α-Dihydroxy-5β-cholest-23-en-26-oic acid
Synonyms
LM ID
LMST04030060
Formula
Exact Mass
Calculate m/z
432.32396
Sum Composition
Status
Active
No other lipid differing only in stereochemistry/bond geometry found
3D model of
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)
HTHIXBFFDWLAFX-FGQCIORFSA-N
InChi (Click to copy)
InChI=1S/C27H44O4/c1-16(6-5-7-17(2)25(30)31)20-8-9-21-24-22(11-13-27(20,21)4)26(3)12-10-19(28)14-18(26)15-23(24)29/h5,7,16-24,28-29H,6,8-15H2,1-4H3,(H,30,31)/b7-5+/t16-,17?,18+,19-,20-,21+,22+,23-,24+,26+,27-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)C/C=C/C(C)C(O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@]2([H])C[C@H](O)C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
31
Rings
4
Aromatic Rings
0
Rotatable Bonds
5
Van der Waals Molecular Volume
456.10
Topological Polar Surface Area
77.76
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
4
logP
5.85
Molar Refractivity
123.36
Admin
Created at
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Updated at
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