Structure Database (LMSD)

Systematic Name
3β,5α,6β-Trihydroxycholan-24-oic Acid
Synonyms
LM ID
LMST04010339
Formula
C24H40O5
Exact Mass
Calculate m/z
408.287575
Sum Composition
ST 24:1;O5
Status
Curated
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Bile acids and derivatives [ST04]
C24 bile acids, alcohols, and derivatives [ST0401]

String Representations

InChiKey (Click to copy)
NMKAZCXSXYNCFW-DWQVTILUSA-N
InChi (Click to copy)
InChI=1S/C24H40O5/c1-14(4-7-21(27)28)17-5-6-18-16-12-20(26)24(29)13-15(25)8-11-23(24,3)19(16)9-10-22(17,18)2/h14-20,25-26,29H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16+,17-,18+,19+,20-,22-,23-,24+/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])C[C@@H](O)[C@@]2(O)C[C@@H](O)C1

Other Databases

CHEBI ID
187658
LIPIDBANK ID
BBA0623
PubChem CID
5284086
Cayman ID
19636

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 415.63
Topological Polar Surface Area 97.99
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 4.45
Molar Refractivity 111.64

Admin

Created at
-
Updated at
9th Jun 2022