Structure Database (LMSD)

HO H OH O H OH OH H H H H
Systematic Name
3α,7α,12α-trihydroxy-5β-cholestan-26-oic acid
Synonyms
  • 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanoic acid
  • 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestanoate
LM ID
LMST04030001
Formula
C27H46O5
Exact Mass
Calculate m/z
450.334525
Sum Composition
ST 27:1;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)
CNWPIIOQKZNXBB-VCVMUKOKSA-N
InChi (Click to copy)
InChI=1S/C27H46O5/c1-15(6-5-7-16(2)25(31)32)19-8-9-20-24-21(14-23(30)27(19,20)4)26(3)11-10-18(28)12-17(26)13-22(24)29/h15-24,28-30H,5-14H2,1-4H3,(H,31,32)/t15-,16?,17+,18-,19-,20+,21+,22-,23+,24+,26+,27-/m1/s1
SMILES (Click to copy)
[C@]12([C@H](O)C[C@]3([H])C[C@H](O)CC[C@]3(C)[C@@]1([H])C[C@H](O)[C@]1(C)[C@@]([H])([C@@](C)([H])CCCC(C)C(=O)O)CC[C@@]21[H])[H]

References

Other Databases

KEGG ID
C04722
HMDB ID
HMDB0000601
CHEBI ID
18402
LIPIDBANK ID
BBA0368
PubChem CID
122312
Cayman ID
26098

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 467.53
Topological Polar Surface Area 97.99
Hydrogen Bond Donors 4
Hydrogen Bond Acceptors 5
logP 5.33
Molar Refractivity 125.35

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Created at
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Updated at
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