Structure Database (LMSD)
Common Name
Arthriniumsteroid A
Systematic Name
9β,11β-epoxy-6α,17α,21-trihydroxy-16α-methylpregn-4-ene-3,20-dione
Synonyms
LM ID
LMST02030235
Formula
Exact Mass
Calculate m/z
390.20424
Sum Composition
Status
Active
3D model of Arthriniumsteroid A
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)
PGYFXSDKVXFFAN-LWQOSQCCSA-N
InChi (Click to copy)
InChI=1S/C22H30O6/c1-11-6-13-14-8-16(25)15-7-12(24)4-5-19(15,2)22(14)18(28-22)9-20(13,3)21(11,27)17(26)10-23/h7,11,13-14,16,18,23,25,27H,4-6,8-10H2,1-3H3/t11-,13+,14+,16+,18+,19+,20+,21+,22-/m1/s1
SMILES (Click to copy)
C1[C@H](O)C2[C@@](C)([C@]34O[C@H]3C[C@@]3([C@](O)([C@H](C)C[C@@]3([H])[C@]14[H])C(=O)CO)C)CCC(=O)C=2
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Simplicillium lanosoniveum
(#132112)
Sordariomycetes
(#147550)
Arthriniumsteroids A-D, four new steroids from the soft coral-derived fungus Simplicillium lanosoniveum SCSIO41212.,
Steroids, 2021
Steroids, 2021
Pubmed ID:
33836206
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
28
Rings
5
Aromatic Rings
0
Rotatable Bonds
2
Van der Waals Molecular Volume
372.18
Topological Polar Surface Area
107.36
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
6
logP
2.59
Molar Refractivity
101.72
Admin
Created at
20th Apr 2021
Updated at
20th Oct 2021