LIPID MAPS® In-Silico Structure Database (LMISSD)

Hierarchy of lipid structures from analytical chemistry perspective

Description

The LIPID MAPS® In-Silico Structure Database (LMISSD) is a relational database generated by computational expansion of headgroups and chains for a large number of commonly occurring lipid classes. LMISSD has been designed from an analytical chemistry perspective and a hierarchy of sum composition, chain composition and exact structures may be browsed for the various lipid classes.

Technical Information

Export formats:

Full DB download:

API Access:

Yes

Browse by class:

Yes

Web search:

Yes

URL:

https://lipidmaps.org/resources/databases/index.php?tab=lmissd&intro=full

Tasks

1) Lipid oriented databases

Searchable by properties:

Exact mass

Calculated physicochemical properties:

Heavy atoms,

Rings,

Aromatic rings,

Rotatable bonds,

Van der Waals,

Molecular volume,

Topological polar,

Surface area,

Hydrogen bond donors,

Hydrogen bond acceptors,

LogP,

Molar refractivity

Other fields:

Spectra library:

Structure representations:

2D-image,

InChI,

SMILES

Main identifier:

LMID

Level of annotations:

Structure defined level,

Species level

Has computationally generated lipids:

Yes

Covered lipid sub classes:

3 out 8 lipid categories (GL, PL, SP)

Structural ontology:

Based on LIPID MAPS® Lipid Classification System

Number of lipid structures:

1132490