Structure Database (LMSD)

Common Name
Alfredensinol B
Systematic Name
Synonyms
LM ID
LMPK09000040
Formula
C30H50O7
Exact Mass
Calculate m/z
522.355655
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)
OATMREKGJIUZAU-LHRQLGMFSA-N
InChi (Click to copy)
InChI=1S/C30H50O7/c1-19(18-31)20-10-14-27(4,34-20)23-12-16-28(5)22(33-23)8-9-24(36-28)29(6)17-13-25(37-29)30(7)15-11-21(35-30)26(2,3)32/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21-,22+,23+,24+,25+,27-,28-,29-,30-/m0/s1
SMILES (Click to copy)
[C@@]1(O[C@]([H])(C(=C)CO)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
163152924

Calculated Physicochemical Properties

Heavy Atoms 37
Rings 5
Aromatic Rings
Rotatable Bonds 6
Van der Waals Molecular Volume 524.65
Topological Polar Surface Area 96.96
Hydrogen Bond Donors 2
Hydrogen Bond Acceptors 7
logP 8.04
Molar Refractivity 146.59

Admin

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