Structure Database (LMSD)

Systematic Name
5β-Cholane-3α,6α,24-triol
Synonyms
LM ID
LMST04010310
Status
Active
Exact Mass
Calculate m/z
378.313395
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)
QURUUUBBQMXRPI-KUEYJUPNSA-N
InChi (Click to copy)
InChI=1S/C24H42O3/c1-15(5-4-12-25)18-6-7-19-17-14-22(27)21-13-16(26)8-10-24(21,3)20(17)9-11-23(18,19)2/h15-22,25-27H,4-14H2,1-3H3/t15-,16-,17+,18-,19+,20+,21+,22+,23-,24-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCCO)CC[C@@]4([H])[C@]3([H])C[C@H](O)[C@]2([H])C[C@H](O)C1

References

Other Databases

CHEBI ID
LIPIDBANK ID
BBA0486
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 27
Rings 4
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 400.69
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 5.24
Molar Refractivity 109.61

Admin

Created at
-
Updated at
-