Structure Database (LMSD)

Common Name
27-Norcholestanehexol
Systematic Name
5β-27-norcholestane-3α,7α,12α,24,25,26-hexol
Synonyms
LM ID
LMST04020029
Status
Active
Exact Mass
Calculate m/z
454.32944
Formula
C26H46O6
Abbrev
ST 26:0;O6
Show lipids differing only in stereochemistry/bond geometry
Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Bile acids and derivatives [ST04]
C26 bile acids, alcohols, and derivatives [ST0402]

String Representations

InChiKey (Click to copy)
PYLPANOYZCSFOX-UCIVWCSPSA-N
InChi (Click to copy)
InChI=1S/C26H46O6/c1-14(4-7-20(29)22(31)13-27)17-5-6-18-24-19(12-23(32)26(17,18)3)25(2)9-8-16(28)10-15(25)11-21(24)30/h14-24,27-32H,4-13H2,1-3H3/t14-,15+,16-,17-,18+,19+,20?,21-,22?,23+,24+,25+,26-/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])CCC(O)C(O)CO)CC[C@@]21[H])[H]

References

Other Databases

HMDB ID
HMDB0002157
CHEBI ID
172134
PubChem CID
196302

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 461.66
Topological Polar Surface Area 121.38
Hydrogen Bond Donors 6
Hydrogen Bond Acceptors 6
logP 3.79
Molar Refractivity 124.55

Admin

Created at
-
Updated at
-