Structure Database (LMSD)

H H HO H H
Systematic Name
24-ethylcholesta-5,7,23Z-trien-3β-ol
Synonyms
LM ID
LMST01040166
Formula
C29H46O
Exact Mass
Calculate m/z
410.354865
Sum Composition
ST 29:3;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Stigmasterols and C24-ethyl derivatives [ST0104]

String Representations

InChiKey (Click to copy)
ZTQJBFUXLOAEBX-RBRVFCGISA-N
InChi (Click to copy)
InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h9-11,19-20,23,25-27,30H,7-8,12-18H2,1-6H3/b21-9-/t20-,23+,25-,26+,27+,28+,29-/m1/s1
SMILES (Click to copy)
C1[C@]2(C)[C@@]3([H])CC[C@]4(C)[C@@]([H])([C@]([H])(C)C/C=C(\C(C)C)/CC)CC[C@@]4([H])C3=CC=C2C[C@@H](O)C1

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Eutreptia viridis (#96908)
Euglenida (#3035)
Marine Sterols,
Nat Prod Rep, 1991

Other Databases

PubChem CID
6439697

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 461.69
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 8.15
Molar Refractivity 128.68

Admin

Created at
-
Updated at
25th May 2021