Structure Database (LMSD)
Common Name
Ximaosteroid E
Systematic Name
5α-furosta-1,20(22)-dien-3-one
Synonyms
LM ID
LMST01070027
Formula
Exact Mass
Calculate m/z
396.30283
Sum Composition
Status
Active
3D model of Ximaosteroid E
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
String Representations
InChiKey (Click to copy)
OTXVCICHLJESRP-LVXDJYSUSA-N
InChi (Click to copy)
InChI=1S/C27H40O2/c1-16(2)6-9-23-17(3)25-24(29-23)15-22-20-8-7-18-14-19(28)10-12-26(18,4)21(20)11-13-27(22,25)5/h10,12,16,18,20-22,24-25H,6-9,11,13-15H2,1-5H3/t18-,20+,21-,22-,24-,25-,26-,27-/m0/s1
SMILES (Click to copy)
C1=CC(=O)C[C@]2([H])CC[C@@]3([H])[C@]4([H])C[C@@H]5OC(CCC(C)C)=C(C)[C@@H]5[C@@]4(C)CC[C@]3([H])[C@@]12C
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
unclassified Sinularia
(#2619369)
Anthozoa
(#6101)
Structural diversity of bioactive steroid compounds isolated from soft corals in the period 2015-2020.,
J Steroid Biochem Mol Biol, 2022
J Steroid Biochem Mol Biol, 2022
Pubmed ID:
35031429
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
29
Rings
5
Aromatic Rings
Rotatable Bonds
3
Van der Waals Molecular Volume
423.52
Topological Polar Surface Area
28.37
Hydrogen Bond Donors
Hydrogen Bond Acceptors
2
logP
7.00
Molar Refractivity
117.67
Admin
Created at
8th Feb 2022
Updated at
8th Feb 2022