Structure Database (LMSD)
Common Name
13-acetyl-Pinnatol A
Systematic Name
Synonyms
LM ID
LMPR0104030012
Formula
C22H37O3Br
Exact Mass
Calculate m/z
428.192606
Status
Active
3D model of 13-acetyl-Pinnatol A
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Main
Classification
Category
Main Class
Sub Class
Level 4 Class
String Representations
InChiKey (Click to copy)
SZPUFSNUPLSUGG-YWMWFZBESA-N
InChi (Click to copy)
InChI=1S/C22H37BrO3/c1-8-20(5,26-15(2)24)12-9-17-21(6)13-11-18(23)19(3,4)16(21)10-14-22(17,7)25/h8,16-18,25H,1,9-14H2,2-7H3/t16-,17-,18-,20+,21-,22-/m1/s1
SMILES (Click to copy)
C1C[C@@H](Br)C(C)(C)[C@@]2([H])CC[C@](O)(C)[C@H](CC[C@@](C)(OC(C)=O)C=C)[C@]12C
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
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
26
Rings
2
Aromatic Rings
Rotatable Bonds
6
Van der Waals Molecular Volume
404.81
Topological Polar Surface Area
46.53
Hydrogen Bond Donors
1
Hydrogen Bond Acceptors
3
logP
6.50
Molar Refractivity
111.81
Admin
Created at
11th Jan 2024
Updated at
11th Jan 2024