Structure Database (LMSD)

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
Status
Active
Exact Mass
Calculate m/z
450.334525
Formula
Abbrev


Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

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
HMDB ID
CHEBI ID
LIPIDBANK ID
BBA0368
PubChem CID
Cayman ID

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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