Structure Database (LMSD)

Systematic Name
7α,12α,26-Trihydroxy-5β-cholestan-3-one
Synonyms
LM ID
LMST04030100
Formula
C27H46O4
Exact Mass
Calculate m/z
434.33961
Sum Composition
ST 27:1;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)
UCVRZTRGVBWBPR-SSGCBCEYSA-N
InChi (Click to copy)
InChI=1S/C27H46O4/c1-16(15-28)6-5-7-17(2)20-8-9-21-25-22(14-24(31)27(20,21)4)26(3)11-10-19(29)12-18(26)13-23(25)30/h16-18,20-25,28,30-31H,5-15H2,1-4H3/t16?,17-,18+,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)CCCC(C)CO)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@]2([H])CC(=O)C1

Other Databases

CHEBI ID
48834
LIPIDBANK ID
BBA0426
PubChem CID
196065

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 458.74
Topological Polar Surface Area 77.76
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 4
logP 5.45
Molar Refractivity 123.78

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Created at
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Updated at
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