Structure Database (LMSD)

Systematic Name
5β-Cholestane-3α,7α,12α,24,25,26-hexol
Synonyms
LM ID
LMST04030030
Formula
C27H48O6
Exact Mass
Calculate m/z
468.34509
Sum Composition
ST 27:0;O6
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)
BUVRTWKYVCCTJS-XZDMGHEHSA-N
InChi (Click to copy)
InChI=1S/C27H48O6/c1-15(5-8-22(31)26(3,33)14-28)18-6-7-19-24-20(13-23(32)27(18,19)4)25(2)10-9-17(29)11-16(25)12-21(24)30/h15-24,28-33H,5-14H2,1-4H3/t15-,16+,17-,18-,19+,20+,21-,22?,23+,24+,25+,26?,27-/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)CCC(O)C(O)(C)CO)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@]2([H])C[C@H](O)C1

Other Databases

LIPIDBANK ID
BBA0338
PubChem CID
5284205

Calculated Physicochemical Properties

Heavy Atoms 33
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 478.96
Topological Polar Surface Area 121.38
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 6
logP 4.19
Molar Refractivity 129.17

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Created at
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Updated at
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