Structure Database (LMSD)
Common Name
3alpha,7alpha,12alpha,26-Tetrahydroxy-5beta-cholest-23E-en-27-oic acid
Systematic Name
3α,7α,12α,26-Tetrahydroxy-5β-23E-cholestan-27-oic acid
Synonyms
LM ID
LMST04030200
Formula
Exact Mass
Calculate m/z
464.31379
Sum Composition
Status
Active
3D model of 3alpha,7alpha,12alpha,26-Tetrahydroxy-5beta-cholest-23E-en-27-oic acid
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
YMJUBWSBLMHBSR-KJNWYSPNSA-N
InChi (Click to copy)
InChI=1S/C27H44O6/c1-15(5-4-6-16(14-28)25(32)33)19-7-8-20-24-21(13-23(31)27(19,20)3)26(2)10-9-18(29)11-17(26)12-22(24)30/h4,6,15-24,28-31H,5,7-14H2,1-3H3,(H,32,33)/b6-4+/t15-,16?,17+,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/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/C=C/C(C(O)=O)CO)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@]2([H])C[C@H](O)C1
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Rhinella marina
(#8386)
Amphibia
(#8292)
Bile salts of the toad, Bufo marinus: characterization of a new unsaturated higher bile acid, 3 alpha,7 alpha,12 alpha,26-tetrahydroxy-5 beta-cholest-23-en-27-oic acid.,
J Lipid Res, 1994
J Lipid Res, 1994
Pubmed ID:
7806978
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
33
Rings
4
Aromatic Rings
0
Rotatable Bonds
6
Van der Waals Molecular Volume
473.68
Topological Polar Surface Area
118.22
Hydrogen Bond Donors
5
Hydrogen Bond Acceptors
6
logP
4.37
Molar Refractivity
127.16
Admin
Created at
-
Updated at
23rd Mar 2021