Structure Database (LMSD)

Systematic Name
12α-Hydroxy-5β-cholestan-3-one
Synonyms
LM ID
LMST04030125
Formula
C27H46O2
Exact Mass
Calculate m/z
402.34978
Sum Composition
ST 27:1;O2
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)
PYSPHEIDGAOOHX-YYHBMGPISA-N
InChi (Click to copy)
InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)22-11-12-23-21-10-9-19-15-20(28)13-14-26(19,4)24(21)16-25(29)27(22,23)5/h17-19,21-25,29H,6-16H2,1-5H3/t18-,19-,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)CCCC(C)C)CC[C@@]4([H])[C@]3([H])CC[C@]2([H])CC(=O)C1

References

Other Databases

CHEBI ID
186816
LIPIDBANK ID
BBA0451
PubChem CID
5284279

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 441.16
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 6.93
Molar Refractivity 119.98

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Created at
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Updated at
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