Structure Database (LMSD)
Common Name
Concinndiol 13-acetate
Systematic Name
Synonyms
LM ID
LMPR0104030014
Formula
C22H37O3Br
Exact Mass
Calculate m/z
428.192606
Status
Active
3D model of Concinndiol 13-acetate
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)
ZWBNVZYTOHWHQF-NCCUTIDSSA-N
InChi (Click to copy)
InChI=1S/C22H37BrO3/c1-8-20(6,26-16(3)24)13-14-22(25)15(2)9-10-17-19(4,5)18(23)11-12-21(17,22)7/h8,15,17-18,25H,1,9-14H2,2-7H3/t15-,17+,18+,20-,21+,22-/m0/s1
SMILES (Click to copy)
C1C[C@@H](Br)C(C)(C)[C@@]2([H])CC[C@H](C)[C@@](O)(CC[C@@](C)(OC(=O)C)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