Structure Database (LMSD)

Common Name
Xestosteryl palmitate
Systematic Name
24-methylene-26,27-dimethyl-cholest-5-en-3β-yl hexadecanoate
Synonyms
  • Xestosterol palmitate
LM ID
LMST01031368
Formula
C46H80O2
Exact Mass
Calculate m/z
664.61583
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)
AMCUFXUZRAFRCK-CUPOWPQWSA-N
InChi (Click to copy)
InChI=1S/C46H80O2/c1-8-11-12-13-14-15-16-17-18-19-20-21-22-23-44(47)48-39-30-32-45(6)38(34-39)26-27-40-42-29-28-41(46(42,7)33-31-43(40)45)36(5)25-24-35(4)37(9-2)10-3/h26,36-37,39-43H,4,8-25,27-34H2,1-3,5-7H3/t36-,39+,40+,41-,42+,43+,45+,46-/m1/s1
SMILES (Click to copy)
C1C[C@H](OC(=O)CCCCCCCCCCCCCCC)CC2=CC[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

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

Calculated Physicochemical Properties

Heavy Atoms 48
Rings 4
Aromatic Rings
Rotatable Bonds 23
Van der Waals Molecular Volume 764.58
Topological Polar Surface Area 26.30
Hydrogen Bond Donors
Hydrogen Bond Acceptors 2
logP 14.65
Molar Refractivity 207.51

Admin

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