Structure Database (LMSD)
Common Name
3beta,5alpha,6beta-Trihydroxycholestan-(25R)26-oic acid
Systematic Name
3β,5α,6β-Trihydroxycholestan-(25R)26-oic acid
Synonyms
LM ID
LMST04030238
Formula
Exact Mass
Calculate m/z
450.334525
Sum Composition
Status
Active
3D model of 3beta,5alpha,6beta-Trihydroxycholestan-(25R)26-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)
LMWUOMGULHFSQR-HDEGCWFHSA-N
InChi (Click to copy)
InChI=1S/C27H46O5/c1-16(6-5-7-17(2)24(30)31)20-8-9-21-19-14-23(29)27(32)15-18(28)10-13-26(27,4)22(19)11-12-25(20,21)3/h16-23,28-29,32H,5-15H2,1-4H3,(H,30,31)/t16-,17-,18+,19+,20-,21+,22+,23-,25-,26-,27+/m1/s1
SMILES (Click to copy)
[C@]12(C[C@@H](O)[C@@]3(O)C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CCC[C@@H](C)C(=O)O)CC[C@@]21[H])[H]
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Homo sapiens
(#9606)
Mammalia
(#40674)
Bile acid biosynthesis in Smith-Lemli-Opitz syndrome bypassing cholesterol: Potential importance of pathway intermediates.,
J Steroid Biochem Mol Biol, 2020
J Steroid Biochem Mol Biol, 2020
Pubmed ID:
33246156
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
32
Rings
4
Aromatic Rings
0
Rotatable Bonds
6
Van der Waals Molecular Volume
467.53
Topological Polar Surface Area
97.99
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
5
logP
5.48
Molar Refractivity
125.42
Admin
Created at
20th Jan 2021
Updated at
21st Jan 2021