IIMDB RESTful Web Service

IIMDB's imbedded RESTful web service can be accessed by using HTTP GET. The URI has the following format: web address/iimdb/query/iimdb/sql/sql command/number of results

Accessible Data Fields

Data Field Description Data Type
compoundID A unique identifier String
name Name String
MIMW Mono isotopic molecular weight Fractional Number
logP CLogP Fractional Number
smilesString SMILES representation of the compound String
type Whether the compound is a metabolite or a parent String
compoundClass Mammalian compounds, Drugs, Plant compounds or Glycerophospholipids String
formula Molecular formula String
highestPredictionAccuracy Highest level of Meteor reasoning String
isAlsoAMetabolite Whether a parent is also a metabolite Boolean
parentCount Number of parents that produced the same metabolite Integer
parents List of parent IDs String[ ]
pathwayMaps List of metabolic pathways String[ ]

Sample Queries

Example 1:

List compound IDs and CLogPs of all compounds that have CLogPs less than -9.0

metabolomics.pharm.uconn.edu/iimdb/query/iimdb/sql/select compoundID,logP from UniqueCompound where logP < -9.0/-1

Example 2:

List all fields for compounds with more than 100 parents and less than -2.0 CLogP

metabolomics.pharm.uconn.edu/iimdb/query/iimdb/sql/select * from UniqueCompound where parentCount > 100 and logP < -2.0/-1

Example 3:

List compound IDs, mono isotopic molecular weights and SMILES of compounds that have mono isotopic molecular weights between 500.2450 and 500.4580

metabolomics.pharm.uconn.edu/iimdb/query/iimdb/sql/select compoundID,MIMW,smilesString from UniqueCompound where MIMW between 500.2450 and 500.4580

Example 4:

List compound IDs and SMILES for the first 1000 metabolites containing glucuronic acid as a substructure

metabolomics.pharm.uconn.edu/iimdb/query/iimdb/sql/select compoundID,smilesString from UniqueCompound where type="Metabolite" and smilesString containstext "OC1OC(C(O)C(O)C1O)C(O)=O"/1000