Structure Database (LMSD)

Common Name
Arthriniumsteroid B
Systematic Name
9β,11β-epoxy-21-acetoxy,6α,17α-dihydroxy-16α-methylpregn-4-ene-3,20-dione
Synonyms
LM ID
LMST02030236
Formula
C24H32O7
Exact Mass
Calculate m/z
432.214805
Sum Composition
ST 24:5;O7
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Steroids [ST02]
C21 steroids (gluco/mineralocorticoids, progestogins) and derivatives [ST0203]

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
Pubmed ID: 33836206

String Representations

InChiKey (Click to copy)
YVYJVBAUVGMWLF-JRNNXUHZSA-N
InChi (Click to copy)
InChI=1S/C24H32O7/c1-12-7-15-16-9-18(27)17-8-14(26)5-6-21(17,3)24(16)20(31-24)10-22(15,4)23(12,29)19(28)11-30-13(2)25/h8,12,15-16,18,20,27,29H,5-7,9-11H2,1-4H3/t12-,15+,16+,18+,20+,21+,22+,23+,24-/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)COC(=O)C)C)CCC(=O)C=2

Other Databases

PubChem CID
171119315

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 5
Aromatic Rings 0
Rotatable Bonds 4
Van der Waals Molecular Volume 412.93
Topological Polar Surface Area 113.43
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 3.16
Molar Refractivity 111.27

Admin

Created at
20th Apr 2021
Updated at
20th Oct 2021