Structure Database (LMSD)
Systematic Name
3α,7α,12β-Trihydroxy-5β-chol-9(11)-en-24-oic Acid
Synonyms
LM ID
LMST04010403
Formula
Exact Mass
Calculate m/z
406.271925
Sum Composition
Status
Active
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)
MLERECQLXZEBRY-DVOCEFGKSA-N
InChi (Click to copy)
InChI=1S/C24H38O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h12-17,19-20,22,25-27H,4-11H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,19-,20-,22+,23+,24-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)C3=C[C@@H](O)[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
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
29
Rings
4
Aromatic Rings
0
Rotatable Bonds
4
Van der Waals Molecular Volume
412.99
Topological Polar Surface Area
97.99
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
5
logP
4.23
Molar Refractivity
111.55
Admin
Created at
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Updated at
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