Structure Database (LMSD)

Common Name
Sinulasterol F
Systematic Name
24-methylene-cholest-5-en-3β,11α-diol
Synonyms
  • ergost-5,24(28)-diene-3beta,11alpha-diol
LM ID
LMST01031310
Formula
C28H46O2
Exact Mass
Calculate m/z
414.34978
Sum Composition
ST 28:2;O2
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
Sinularia depressa (#668409)
Anthozoa (#6101)
Sinulasterols D-G, four new antibacterial steroids from the South China sea soft coral Sinularia depressa,
Steroids, 2023
Pubmed ID: 36642107

String Representations

InChiKey (Click to copy)
WUMYWDCUSZMUFB-PHFLERCTSA-N
InChi (Click to copy)
InChI=1S/C28H46O2/c1-17(2)18(3)7-8-19(4)23-11-12-24-22-10-9-20-15-21(29)13-14-27(20,5)26(22)25(30)16-28(23,24)6/h9,17,19,21-26,29-30H,3,7-8,10-16H2,1-2,4-6H3/t19-,21+,22+,23-,24+,25-,26-,27+,28-/m1/s1
SMILES (Click to copy)
[C@]12(CC=C3C[C@@H](O)CC[C@]3(C)[C@@]1([H])[C@H](O)C[C@]1(C)[C@@]([H])([C@@](C)([H])CCC(=C)C(C)C)CC[C@@]21[H])[H]

Other Databases

PubChem CID
171116454

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings
Rotatable Bonds 5
Van der Waals Molecular Volume 455.82
Topological Polar Surface Area 40.46
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 2
logP 7.10
Molar Refractivity 125.99

Admin

Created at
20th Jan 2023
Updated at
20th Jan 2023