Structure Database (LMSD)

Common Name
beta-Trichechol
Systematic Name
5β-Cholestane-3α,6β,7β,25,26-pentol
Synonyms
LM ID
LMST04030026
Status
Active
Exact Mass
Calculate m/z
452.350175
Formula
C27H48O5
Abbrev
ST 27:0;O5
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]
C27 bile acids, alcohols, and derivatives [ST0403]

String Representations

InChiKey (Click to copy)
WLAXYIXLDQTVJE-BHABDBMCSA-N
InChi (Click to copy)
InChI=1S/C27H48O5/c1-16(6-5-11-25(2,32)15-28)18-7-8-19-22-20(10-13-26(18,19)3)27(4)12-9-17(29)14-21(27)23(30)24(22)31/h16-24,28-32H,5-15H2,1-4H3/t16-,17-,18-,19+,20+,21+,22+,23+,24-,25?,26-,27-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)CCCC(O)(C)CO)CC[C@@]4([H])[C@]3([H])[C@@H](O)[C@@H](O)[C@]2([H])C[C@H](O)C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Trichechus manatus latirostris (#127582)
Mammalia (#40674)
Bile salts of the West Indian manatee, Trichechus manatus latirostris: novel bile alcohol sulfates and absence of bile acids.,
J Lipid Res, 1988
Pubmed ID: 3392467

Other Databases

LIPIDBANK ID
BBA0334
PubChem CID
5284201

Calculated Physicochemical Properties

Heavy Atoms 32
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 470.17
Topological Polar Surface Area 101.15
Hydrogen Bond Donors 5
Hydrogen Bond Acceptors 5
logP 4.93
Molar Refractivity 127.27

Admin

Created at
-
Updated at
31st May 2022