Structure Database (LMSD)

O H H H O OH O O
Systematic Name
(22E,24R)-11α-acetoxy-25-hydroxy,5α-ergosta-7,22-diene-3,6-dione
Synonyms
LM ID
LMST01031340
Formula
C30H44O5
Exact Mass
Calculate m/z
484.318875
Sum Composition
ST 30:5;O5
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Sterol Lipids [ST]
Sterols [ST01]
Ergosterols and C24-methyl derivatives [ST0103]

String Representations

InChiKey (Click to copy)
UBUHDBUDXLYTAK-NYVVHXDASA-N
InChi (Click to copy)
InChI=1S/C30H44O5/c1-17(8-9-18(2)28(4,5)34)22-10-11-23-21-15-25(33)24-14-20(32)12-13-29(24,6)27(21)26(35-19(3)31)16-30(22,23)7/h8-9,15,17-18,22-24,26-27,34H,10-14,16H2,1-7H3/b9-8+/t17-,18+,22-,23+,24-,26-,27?,29+,30-/m1/s1
SMILES (Click to copy)
C1CC(=O)C[C@]2([H])C(=O)C=C3[C@]4([H])CC[C@]([H])([C@H](C)/C=C/[C@H](C)C(O)(C)C)[C@@]4(C)C[C@@H](OC(=O)C)C3[C@@]12C

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Talaromyces adpressus (#1974180)
Eurotiomycetes (#147545)
Cytotoxic Ergosteroids from a Strain of the Fungus Talaromyces adpressus.,
J Nat Prod, 2023
Pubmed ID: 37676247

Other Databases

PubChem CID
171117813

Calculated Physicochemical Properties

Heavy Atoms 35
Rings 4
Aromatic Rings
Rotatable Bonds 6
Van der Waals Molecular Volume 508.87
Topological Polar Surface Area 80.67
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 5
logP 6.03
Molar Refractivity 136.32

Admin

Created at
10th Nov 2023
Updated at
10th Nov 2023