Structure Database (LMSD)

Common Name
Secosterol-A
Systematic Name
3β,5-oxo-5,6-secocholestan-6-al
Synonyms
  • Atheronal-A
LM ID
LMST01010127
Formula
C27H46O3
Exact Mass
Calculate m/z
418.344695
Sum Composition
ST 27:1;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
Homo sapiens (#9606)
Mammalia (#40674)
Cholesterol, reactive oxygen species, and the formation of biologically active mediators.,
J Biol Chem, 2008
Pubmed ID: 18285330

String Representations

InChiKey (Click to copy)
YAKOGNWFSAFQBB-MCFZVKJISA-N
InChi (Click to copy)
InChI=1S/C27H46O3/c1-18(2)7-6-8-19(3)22-9-10-23-21(13-16-28)24(12-15-26(22,23)4)27(5)14-11-20(29)17-25(27)30/h16,18-24,29H,6-15,17H2,1-5H3/t19-,20+,21+,22-,23+,24+,26-,27-/m1/s1
SMILES (Click to copy)
[C@@]1([H])(CC=O)[C@]2([H])CC[C@]([H])([C@@](C)([H])CCCC(C)C)[C@@]2(C)CC[C@]1([H])[C@@]1(C)CC[C@H](O)CC1=O

Other Databases

PubChem CID
6398884

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 3
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 459.67
Topological Polar Surface Area 54.37
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 3
logP 6.50
Molar Refractivity 122.55

Admin

Created at
-
Updated at
1st Mar 2021