Structure Database (LMSD)
Systematic Name
3β,7α,12α-Trihydroxychol-5-en-24-oic Acid
Synonyms
LM ID
LMST04010227
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
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
NKRVAQNWPRPQDK-SZHOAPCDSA-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/h11,13,15-20,22,25-27H,4-10,12H2,1-3H3,(H,28,29)/t13-,15+,16-,17+,18+,19-,20+,22+,23+,24-/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)CCC(O)=O)CC[C@@]4([H])[C@]3([H])[C@H](O)C=C2C[C@@H](O)C1
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Homo sapiens
(#9606)
Mammalia
(#40674)
Familial giant cell hepatitis associated with synthesis of 3 beta, 7 alpha-dihydroxy-and 3 beta,7 alpha, 12 alpha-trihydroxy-5-cholenoic acids.,
J Clin Invest, 1987
J Clin Invest, 1987
Pubmed ID:
3470305
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
-
Updated at
16th Feb 2024