Structure Database (LMSD)

H H H HO OH OH OH OH H H H
Systematic Name
5β-Cholestane-3α,7α,12α,23,26-pentol
Synonyms
LM ID
LMST04030092
Formula
C27H48O5
Exact Mass
Calculate m/z
452.350175
Sum Composition
ST 27:0;O5
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

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)
IUDLTALIVYVWDS-HWXYYDAWSA-N
InChi (Click to copy)
InChI=1S/C27H48O5/c1-15(14-28)9-19(30)10-16(2)20-5-6-21-25-22(13-24(32)27(20,21)4)26(3)8-7-18(29)11-17(26)12-23(25)31/h15-25,28-32H,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)CC(O)CC(C)CO)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@]2([H])C[C@H](O)C1

References

Other Databases

LIPIDBANK ID
BBA0418
PubChem CID
5284255

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 470.17
Topological Polar Surface Area 101.15
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 5
logP 4.78
Molar Refractivity 127.20

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Created at
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Updated at
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