Structure Database (LMSD)
Common Name
Subergosterone A
Systematic Name
9α-hydroxy-5α-cholest-1,22E-dien-3-one
Synonyms
LM ID
LMST01010503
Formula
Exact Mass
Calculate m/z
398.31848
Sum Composition
Status
Curated
3D model of Subergosterone A
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Subergorgia rubra
(#1440973)
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
String Representations
InChiKey (Click to copy)
JKDSHICTFIWHOM-ZKSHBBJZSA-N
InChi (Click to copy)
InChI=1S/C27H42O2/c1-18(2)7-6-8-19(3)22-11-12-23-24-10-9-20-17-21(28)13-14-26(20,5)27(24,29)16-15-25(22,23)4/h6,8,13-14,18-20,22-24,29H,7,9-12,15-17H2,1-5H3/b8-6+/t19-,20+,22-,23+,24+,25-,26+,27-/m1/s1
SMILES (Click to copy)
C1=CC(=O)C[C@]2([H])CC[C@@]3([H])[C@]4([H])CC[C@@]([C@@H](/C=C/CC(C)C)C)([H])[C@@]4(C)CC[C@]3(O)[C@@]12C
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
29
Rings
4
Aromatic Rings
Rotatable Bonds
4
Van der Waals Molecular Volume
435.88
Topological Polar Surface Area
37.30
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
2
logP
6.63
Molar Refractivity
119.86
Admin
Created at
8th Feb 2022
Updated at
8th Feb 2022