Structure Database (LMSD)

Common Name
omega-Trichechol
Systematic Name
5β-Cholestane-3α,6α,7β,25,26-pentol
Synonyms
LM ID
LMST04030027
Formula
C27H48O5
Exact Mass
Calculate m/z
452.350175
Sum Composition
ST 27:0;O5
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Bile acids and derivatives [ST04]
C27 bile acids, alcohols, and derivatives [ST0403]

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

String Representations

InChiKey (Click to copy)
WLAXYIXLDQTVJE-MWRZOGPESA-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

Other Databases

LIPIDBANK ID
BBA0335
PubChem CID
5284202

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

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Created at
-
Updated at
31st May 2022