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
C22H30O6
Exact Mass
Calculate m/z
390.20424
Sum Composition
ST 22:4;O6
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)
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

Other Databases

PubChem CID
171119314

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