Structure Database (LMSD)

Common Name
Echissaposterol
Systematic Name
27-nor-23,26,26-trimethyl-cholest-5-en-3β-ol
Synonyms
LM ID
LMST01010306
Formula
C29H50O
Exact Mass
Calculate m/z
414.386165
Sum Composition
ST 29:1;O
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
Echinogorgia (#328230)
Anthozoa (#6101)
Marine Sterols,
Nat Prod Rep, 1991

String Representations

InChiKey (Click to copy)
DISDDEOWDPJFQP-JZPCTHSZSA-N
InChi (Click to copy)
InChI=1S/C29H50O/c1-19(2)7-8-20(3)17-21(4)25-11-12-26-24-10-9-22-18-23(30)13-15-28(22,5)27(24)14-16-29(25,26)6/h9,19-21,23-27,30H,7-8,10-18H2,1-6H3/t20?,21-,23+,24+,25-,26+,27+,28+,29-/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])CC(C)CCC(C)C)CC[C@@]21[H])[H]

Other Databases

CHEBI ID
172976
PubChem CID
52931326

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 466.97
Topological Polar Surface Area 20.23
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 1
logP 8.31
Molar Refractivity 128.73

Admin

Created at
-
Updated at
-