Structure Database (LMSD)

Systematic Name
5,6α-epoxy-cholest-7-en-3β,9α-diol
Synonyms
LM ID
LMST01010249
Formula
C27H44O3
Exact Mass
Calculate m/z
416.329045
Sum Composition
ST 27:2;O3
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Cholesterol and derivatives [ST0101]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
synthetic construct (#32630)
Oxysterols from free radical chain oxidation of 7-dehydrocholesterol: product and mechanistic studies.,
J Am Chem Soc, 2010
Pubmed ID: 20121089

String Representations

InChiKey (Click to copy)
QIPMNTFZFUFTDE-BCBAPGJRSA-N
InChi (Click to copy)
InChI=1S/C27H44O3/c1-17(2)7-6-8-18(3)20-9-10-21-22-15-23-27(30-23)16-19(28)11-12-25(27,5)26(22,29)14-13-24(20,21)4/h15,17-21,23,28-29H,6-14,16H2,1-5H3/t18-,19+,20-,21+,23+,24-,25-,26-,27+/m1/s1
SMILES (Click to copy)
C12=C[C@@H]3O[C@]43C[C@@H](O)CC[C@]4(C)[C@@]1(O)CC[C@]1(C)[C@@]([H])([C@@](C)([H])CCCC(C)C)CC[C@@]21[H]

Other Databases

PubChem CID
52931297

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 5
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 437.59
Topological Polar Surface Area 52.99
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 3
logP 6.78
Molar Refractivity 122.06

Admin

Created at
-
Updated at
-