Structure Database (LMSD)

Systematic Name
3α-Hydroxy-5β-cholest-24-en-26-oic acid
Synonyms
LM ID
LMST04030145
Formula
C27H44O3
Exact Mass
Calculate m/z
416.329045
Sum Composition
ST 27:2;O3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Bile acids and derivatives [ST04]
C27 bile acids, alcohols, and derivatives [ST0403]

String Representations

InChiKey (Click to copy)
SNPWCSWYZDJTND-CXNKPBRXSA-N
InChi (Click to copy)
InChI=1S/C27H44O3/c1-17(6-5-7-18(2)25(29)30)22-10-11-23-21-9-8-19-16-20(28)12-14-26(19,3)24(21)13-15-27(22,23)4/h7,17,19-24,28H,5-6,8-16H2,1-4H3,(H,29,30)/b18-7+/t17-,19-,20-,21+,22-,23+,24+,26+,27-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CC/C=C(\C)/C(O)=O)CC[C@@]4([H])[C@]3([H])CC[C@]2([H])C[C@H](O)C1

Other Databases

CHEBI ID
186752
LIPIDBANK ID
BBA0531
PubChem CID
5284293

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 447.31
Topological Polar Surface Area 57.53
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 6.74
Molar Refractivity 121.53

Admin

Created at
-
Updated at
-