Structure Database (LMSD)

Common Name
Sinulasterol D
Systematic Name
24-methylene-cholest-5-en-3β,18-diol
Synonyms
  • ergost-5,24(28)-diene-3beta,18-diol
LM ID
LMST01031308
Formula
C28H46O2
Exact Mass
Calculate m/z
414.34978
Sum Composition
ST 28:2;O2
Status
Curated
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)
UDXYZGSSSVXURD-RWDDWGKHSA-N
InChi (Click to copy)
InChI=1S/C28H46O2/c1-18(2)19(3)6-7-20(4)24-10-11-26-23-9-8-21-16-22(30)12-14-27(21,5)25(23)13-15-28(24,26)17-29/h8,18,20,22-26,29-30H,3,6-7,9-17H2,1-2,4-5H3/t20-,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])CC[C@]1(CO)[C@@]([H])([C@@](C)([H])CCC(=C)C(C)C)CC[C@@]21[H])[H]

Other Databases

PubChem CID
171116452

Calculated Physicochemical Properties

Heavy Atoms 30
Rings 4
Aromatic Rings
Rotatable Bonds 6
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

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