Structure Database (LMSD)

Common Name
Sibogol E
Systematic Name
24Z-ethylidene-cholest-1,4-dien-3-one
Synonyms
LM ID
LMST01040287
Formula
C29H44O
Exact Mass
Calculate m/z
408.339215
Sum Composition
ST 29:4;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Muricella (#991083)
Anthozoa (#6101)
Structural diversity of bioactive steroid compounds isolated from soft corals in the period 2015-2020.,
J Steroid Biochem Mol Biol, 2022
Pubmed ID: 35031429

String Representations

InChiKey (Click to copy)
VGJTXGHBABVZAB-SHONWSSPSA-N
InChi (Click to copy)
InChI=1S/C29H44O/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/h7,14,16,18-20,24-27H,8-13,15,17H2,1-6H3/b21-7-/t20-,24+,25-,26+,27+,28+,29-/m1/s1
SMILES (Click to copy)
C1=CC(=O)C=C2CC[C@@]3([H])[C@]4([H])CC[C@@]([C@@H](CC/C(=C/C)/C(C)C)C)([H])[C@@]4(C)CC[C@]3([H])[C@@]12C

Other Databases

PubChem CID
163114367

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings
Rotatable Bonds 5
Van der Waals Molecular Volume 459.05
Topological Polar Surface Area 17.07
Hydrogen Bond Donors
Hydrogen Bond Acceptors 1
logP 7.93
Molar Refractivity 127.10

Admin

Created at
8th Feb 2022
Updated at
8th Feb 2022