Structure Database (LMSD)

Systematic Name
5β-Cholestane-3α,6β,7α,26-tetrol
Synonyms
LM ID
LMST04030028
Formula
C27H48O4
Exact Mass
Calculate m/z
436.35526
Sum Composition
ST 27:0;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]
C27 bile acids, alcohols, and derivatives [ST0403]

String Representations

InChiKey (Click to copy)
GTTMGQQNXYTAKB-ARZRLSSQSA-N
InChi (Click to copy)
InChI=1S/C27H48O4/c1-16(15-28)6-5-7-17(2)19-8-9-20-23-21(11-13-26(19,20)3)27(4)12-10-18(29)14-22(27)24(30)25(23)31/h16-25,28-31H,5-15H2,1-4H3/t16?,17-,18-,19-,20+,21+,22+,23+,24+,25+,26-,27-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCCC(C)CO)CC[C@@]4([H])[C@]3([H])[C@H](O)[C@@H](O)[C@]2([H])C[C@H](O)C1

Other Databases

LIPIDBANK ID
BBA0336
PubChem CID
5284203

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 461.38
Topological Polar Surface Area 80.92
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 4
logP 5.53
Molar Refractivity 125.29

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Created at
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Updated at
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