Structure Database (LMSD)

Common Name
16-Deoxymyxinol
Systematic Name
5α-Cholestane-3β,7α,26-triol
Synonyms
LM ID
LMST04030011
Status
Active
Exact Mass
Calculate m/z
420.360345
Formula
C27H48O3
Abbrev
ST 27:0;O3
Show lipids differing only in stereochemistry/bond geometry
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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)
OQIJRBFRXGIHMI-KZBWLCAVSA-N
InChi (Click to copy)
InChI=1S/C27H48O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h17-25,28-30H,5-16H2,1-4H3/t17?,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(C)CO)CC[C@@]4([H])[C@]3([H])[C@H](O)C[C@@]2([H])C[C@@H](O)C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Eptatretus burgeri (#7764)
Myxini (#117565)
Comparative studies of bile salts. 16-Deoxymyxinol, a second bile alcohol from hagfish.,
Biochem J, 1969
Pubmed ID: 5821731

Other Databases

CHEBI ID
181196
LIPIDBANK ID
BBA0313
PubChem CID
5284190

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 452.59
Topological Polar Surface Area 60.69
Hydrogen Bond Donors 3
Hydrogen Bond Acceptors 3
logP 6.27
Molar Refractivity 123.39

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Created at
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Updated at
5th Apr 2022