Structure Database (LMSD)

Systematic Name
5β-Cholane-3α,7α,12α,24-tetrol
Synonyms
LM ID
LMST04010302
Formula
C24H42O4
Exact Mass
Calculate m/z
394.30831
Sum Composition
ST 24:0;O4
Status
Active
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)
BMSROUVLRAQRBY-YHEMGIGTSA-N
InChi (Click to copy)
InChI=1S/C24H42O4/c1-14(5-4-10-25)17-6-7-18-22-19(13-21(28)24(17,18)3)23(2)9-8-16(26)11-15(23)12-20(22)27/h14-22,25-28H,4-13H2,1-3H3/t14-,15+,16-,17-,18+,19+,20-,21+,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)CCCO)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@]2([H])C[C@H](O)C1

Other Databases

CHEBI ID
168625
LIPIDBANK ID
BBA0319
PubChem CID
5284055

Calculated Physicochemical Properties

Heavy Atoms 28
Rings 4
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 409.48
Topological Polar Surface Area 80.92
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 4
logP 4.50
Molar Refractivity 111.51

Admin

Created at
-
Updated at
-