Structure Database (LMSD)

Common Name
Alfredensinol A
Systematic Name
Synonyms
LM ID
LMPK09000039
Formula
C30H50O6
Exact Mass
Calculate m/z
506.36074
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Polyketides [PK]
Polyether antibiotics [PK09]

References

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Laurencia alfredensis (#1982689)
Florideophyceae (#2806)
Isolation, Characterization and Antiproliferative Activity of New Metabolites from the South African Endemic Red Algal Species Laurencia alfredensis.,
Molecules, 2017
Pubmed ID: 28333106

String Representations

InChiKey (Click to copy)
FGNLERWTWZCDIL-LHRQLGMFSA-N
InChi (Click to copy)
InChI=1S/C30H50O6/c1-19(2)20-11-15-27(5,33-20)23-13-17-28(6)22(32-23)9-10-24(35-28)29(7)18-14-25(36-29)30(8)16-12-21(34-30)26(3,4)31/h20-25,31H,1,9-18H2,2-8H3/t20-,21-,22+,23+,24+,25+,27-,28-,29-,30-/m0/s1
SMILES (Click to copy)
[C@@]1(O[C@]([H])(C(=C)C)CC1)(C)[C@]1([H])O[C@]2([H])CC[C@]([H])([C@]3(C)CC[C@]([H])([C@]4(C)CC[C@@]([H])(C(O)(C)C)O4)O3)O[C@@]2(C)CC1

Other Databases

PubChem CID
163108547

Calculated Physicochemical Properties

Heavy Atoms 36
Rings 5
Aromatic Rings
Rotatable Bonds 5
Van der Waals Molecular Volume 515.86
Topological Polar Surface Area 76.73
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 6
logP 8.78
Molar Refractivity 144.69

Admin

Created at
11th Jan 2024
Updated at
11th Jan 2024