Structure Database (LMSD)
Systematic Name
3α-Hydroxy-5β-chola-8(14),11-dien-24-oic Acid
Synonyms
LM ID
LMST04010329
Formula
Exact Mass
Calculate m/z
372.266445
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)
YBJJCKIGXYAVGR-XRFOOGGDSA-N
InChi (Click to copy)
InChI=1S/C24H36O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h11,13,15-17,19,21,25H,4-10,12,14H2,1-3H3,(H,26,27)/t15-,16-,17-,19-,21+,23+,24-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])C=C[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(O)=O)CCC4=C3CC[C@]2([H])C[C@H](O)C1
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
27
Rings
4
Aromatic Rings
0
Rotatable Bonds
4
Van der Waals Molecular Volume
392.77
Topological Polar Surface Area
57.53
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
3
logP
5.63
Molar Refractivity
107.72
Admin
Created at
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Updated at
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