Structure Database (LMSD)
Common Name
Mooreaside A
Systematic Name
N-(pentacosanoyl)-1-β-glucosyl-heptadecasphing-5E-enine
Synonyms
- GlcCer(d17:1(5E)/25:0)
LM ID
LMSP05010127
Formula
Exact Mass
Calculate m/z
811.690119
Sum Composition
Abbrev Chains
GlcCer 17:1;O2/25:0
Status
Curated
3D model of Mooreaside A
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Moorena producens
(#1155739)
Cyanophyceae
(#3028117)
New Cerebroside and Nucleoside Derivatives from a Red Sea Strain of the Marine Cyanobacterium Moorea producens.,
Molecules, 2016
Molecules, 2016
Pubmed ID:
27005610
String Representations
InChiKey (Click to copy)
DJXVTSAPDGAYAX-JPUVSGHGSA-N
InChi (Click to copy)
InChI=1S/C48H93NO8/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-24-25-26-28-30-32-34-36-38-44(52)49-41(40-56-48-47(55)46(54)45(53)43(39-50)57-48)42(51)37-35-33-31-29-27-16-14-12-10-8-6-4-2/h33,35,41-43,45-48,50-51,53-55H,3-32,34,36-40H2,1-2H3,(H,49,52)/b35-33+/t41-,42+,43+,45+,46-,47+,48+/m0/s1
SMILES (Click to copy)
CCCCCCCCCCC/C=C/C[C@@]([H])(O)[C@@]([H])(NC(=O)CCCCCCCCCCCCCCCCCCCCCCCC)CO[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](CO)O1
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
57
Rings
1
Aromatic Rings
0
Rotatable Bonds
41
Van der Waals Molecular Volume
902.64
Topological Polar Surface Area
150.78
Hydrogen Bond Donors
6
Hydrogen Bond Acceptors
9
logP
13.08
Molar Refractivity
239.69
Admin
Created at
27th Aug 2020
Updated at
27th Aug 2020