Structure Database (LMSD)
Common Name
Stieleriacine B1
Systematic Name
N-(dodecanoyl)-6-methyl-2,3-(Z)-dehydrotyrosine
Synonyms
LM ID
LMFA08020339
Formula
Exact Mass
Calculate m/z
375.240959
Sum Composition
Status
Curated
3D model of Stieleriacine B1
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
Stieleria maiorica
(#2795974)
Planctomycetia
(#203683)
An Ichip-Domesticated Sponge Bacterium Produces an N-Acyltyrosine Bearing an α-Methyl Substituent.,
Org Lett, 2019
Org Lett, 2019
Pubmed ID:
31524403
String Representations
InChiKey (Click to copy)
WJODOJHXITXKOU-MNDPQUGUSA-N
InChi (Click to copy)
InChI=1S/C22H33NO4/c1-3-4-5-6-7-8-9-10-11-12-21(25)23-19(22(26)27)16-18-13-14-20(24)17(2)15-18/h13-16,24H,3-12H2,1-2H3,(H,23,25)(H,26,27)/b19-16-
SMILES (Click to copy)
N(C(CCCCCCCCCCC)=O)/C(/C(=O)O)=C\C1=CC=C(C(C)=C1)O
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
27
Rings
1
Aromatic Rings
1
Rotatable Bonds
13
Van der Waals Molecular Volume
396.22
Topological Polar Surface Area
86.63
Hydrogen Bond Donors
3
Hydrogen Bond Acceptors
5
logP
5.16
Molar Refractivity
108.44
Admin
Created at
15th Jun 2021
Updated at
15th Jun 2021