Structure Database (LMSD)
Common Name
Stieleriacine D
Systematic Name
N-(9Z-octadecenoyl)-O-methyl-2,3-(Z)-dehydrotyrosine
Synonyms
- N-oleoyl-O-methyl-dehydrotyrosine
LM ID
LMFA08020336
Formula
Exact Mass
Calculate m/z
457.319209
Sum Composition
Status
Curated
3D model of Stieleriacine D
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 neptunia
(#2527979)
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)
LHZOIJPBXTZOKQ-YMXQXFHSSA-N
InChi (Click to copy)
InChI=1S/C28H43NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27(30)29-26(28(31)32)23-24-19-21-25(33-2)22-20-24/h10-11,19-23H,3-9,12-18H2,1-2H3,(H,29,30)(H,31,32)/b11-10-,26-23-
SMILES (Click to copy)
N(C(=O)CCCCCCC/C=C\CCCCCCCC)/C(/C(=O)O)=C\C1=CC=C(OC)C=C1
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
33
Rings
1
Aromatic Rings
1
Rotatable Bonds
19
Van der Waals Molecular Volume
497.38
Topological Polar Surface Area
75.63
Hydrogen Bond Donors
2
Hydrogen Bond Acceptors
5
logP
7.27
Molar Refractivity
136.20
Admin
Created at
15th Jun 2021
Updated at
15th Jun 2021