Structure Database (LMSD)

Common Name
5alpha-Cholanoic acid
Systematic Name
5α-Cholan-24-oic Acid
Synonyms
  • Cholanic acid
LM ID
LMST04010002
Status
Active
Exact Mass
Calculate m/z
360.30283
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)
RPKLZQLYODPWTM-NIRKWIOJSA-N
InChi (Click to copy)
InChI=1S/C24H40O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h16-21H,4-15H2,1-3H3,(H,25,26)/t16-,17-,18+,19-,20+,21+,23+,24-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCC(O)=O)CC[C@@]4([H])[C@]3([H])CC[C@@]2([H])CCC1

References

Other Databases

CHEBI ID
LIPIDBANK ID
BBA0002
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 26
Rings 4
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 389.26
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 6.54
Molar Refractivity 105.87

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Updated at
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