Structure Database (LMSD)

Common Name
Testusterol
Systematic Name
24-methylene-26,27-dimethyl-cholest-4-en-3-one
Synonyms
  • 26,27-dimethyl-24-methylenecholest-4-en-3-one
LM ID
LMST01031367
Formula
C30H48O
Exact Mass
Calculate m/z
424.370515
Sum Composition
ST 30:3;O
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

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

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Xestospongia testudinaria (#178554)
Demospongiae (#6042)
Testusterol, a new sterol of the sponge species Xestospongia testudinaria from Phu Quoc island, Vietnam.,
Nat Prod Res, 2024
Pubmed ID: 38600838

String Representations

InChiKey (Click to copy)
NQMXTXLGOKIEGK-RERNGABDSA-N
InChi (Click to copy)
InChI=1S/C30H48O/c1-7-22(8-2)20(3)9-10-21(4)26-13-14-27-25-12-11-23-19-24(31)15-17-29(23,5)28(25)16-18-30(26,27)6/h19,21-22,25-28H,3,7-18H2,1-2,4-6H3/t21-,25+,26-,27+,28+,29+,30-/m1/s1
SMILES (Click to copy)
C1CC(=O)C=C2CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=C)C(CC)CC)[C@@]4(C)CC[C@]3([H])[C@@]12C

Calculated Physicochemical Properties

Heavy Atoms 31
Rings 4
Aromatic Rings
Rotatable Bonds 7
Van der Waals Molecular Volume 478.99
Topological Polar Surface Area 17.07
Hydrogen Bond Donors
Hydrogen Bond Acceptors 1
logP 8.54
Molar Refractivity 131.81

Admin

Created at
7th Aug 2024
Updated at
7th Aug 2024