Structure Database (LMSD)

H HO H H H H
Systematic Name
cholesta-5,24(28),25-trien-3β-ol
Synonyms
LM ID
LMST01031057
Formula
C28H44O
Exact Mass
Calculate m/z
396.339215
Sum Composition
ST 28:3;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Ergosterols and C24-methyl derivatives [ST0103]

String Representations

InChiKey (Click to copy)
ALRMOHDSPKRMGT-PXBBAZSNSA-N
InChi (Click to copy)
InChI=1S/C28H44O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h9,20,22-26,29H,1,3,7-8,10-17H2,2,4-6H3/t20-,22+,23+,24-,25+,26+,27+,28-/m1/s1
SMILES (Click to copy)
[C@]12(CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@@](C)([H])CCC(=C)C(C)=C)CC[C@@]21[H])[H]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Sinularia (#51814)
Anthozoa (#6101)
Marine Sterols,
Nat Prod Rep, 1991

Other Databases

PubChem CID
128131

Calculated Physicochemical Properties

Heavy Atoms 29
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 444.39
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 7.76
Molar Refractivity 124.06

Admin

Created at
-
Updated at
27th May 2021