Structure Database (LMSD)
Common Name
Saiyacenol B
Systematic Name
Synonyms
LM ID
LMPK09000038
Formula
C30H51O6Br
Exact Mass
Calculate m/z
586.286901
Status
Curated
3D model of Saiyacenol B
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
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
Molecules, 2017
Pubmed ID:
28333106
String Representations
InChiKey (Click to copy)
HDXGHOIIDFPNSF-WJMDIBATSA-N
InChi (Click to copy)
InChI=1S/C30H51BrO6/c1-25(2,32)20-12-16-29(7,34-20)24-14-18-28(6,36-24)23-10-9-21-27(5,35-23)17-13-22(33-21)30(8)15-11-19(31)26(3,4)37-30/h19-24,32H,9-18H2,1-8H3/t19-,20+,21-,22-,23-,24-,27+,28+,29+,30+/m1/s1
SMILES (Click to copy)
O1[C@](C)(C)[C@H](Br)CC[C@@]1(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
Calculated Physicochemical Properties
Heavy Atoms
37
Rings
5
Aromatic Rings
Rotatable Bonds
4
Van der Waals Molecular Volume
537.78
Topological Polar Surface Area
76.73
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
6
logP
9.67
Molar Refractivity
153.39
Admin
Created at
11th Jan 2024
Updated at
11th Jan 2024