News
  • Aug 2018: Initiation.
  • March 2019: Added search by name function.
  • July 2019: Updated Gateway user interface.
1. Input structure format

If you upload a file with one of these extensions, this value will be set automatically.

2. Auxiliary options

If the input structure is a 2D structure, you can check this box to get a 3D project of the structure:

If hydrogen atoms are missing from the structure, you can check this box to add hydrogen atoms:

3. Upload or paste input structure

Upload a structure file (one compound per submit):

File

OR Paste a structure (if a file has been uploaded we process the uploaded file)

You can download an example input file.
4. Submit

Or view an example results page.

Search by name
Search by InChI
Hint: You can use '?' to specify unknown chirality.
InChI Most common names Image
InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11) 2-5-Dihydroxybenzoic-acid
Gentistic acid
Gentisic acid
Gentistic acid
Gentisic acid

Database Records for 2-5-Dihydroxybenzoic-acid

Standard InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)

Primary compound name: 2-5-Dihydroxybenzoic-acid expand_more
GISSMO Entries

GISSMO enables the efficient calculation and refinement of spin system matrices (chemical shift and coupling constants) against experimental 1D-1H NMR spectra of small molecules

bmse000326
CAMP Entries

CAMP is a webserver for computational mapping of MS peaks of a given small molecule to all possible fragments of the compound

GLS00108 JP010785 KO000574 KO000575 KO000576 KO000577 KO000578 MCH00002 MCH00006 MCH00007 MCH00016 MCH00017 OUF00239 PR100383 PR100832
BMOD Entries

Biomolecular Modeling Database (BMOD) is designed to archive and provide force field parameters of small molecules for different molecular modeling software packages.

BMOD0000000293 BMOD0000007709 BMOD0000032511 BMOD0000038749 BMOD0000040663 BMOD0000041021 BMOD0000041879 BMOD0000043209 BMOD0000043903 BMOD0000046647 BMOD0000046648 BMOD0000046649 BMOD0000046650 BMOD0000046655 BMOD0000047066 BMOD0000048635 BMOD0000049977 BMOD0000097313 BMOD0000114197 BMOD0000216876 BMOD0000353734