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/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10) Salicylate
Salicylic acid
2-hydroxybenzoic acid
Salicylic acid
2-hydroxybenzoic acid

Database Records for Salicylate

Standard InChI=1S/C7H6O3/c8-6-4-2-1-3-5(6)7(9)10/h1-4,8H,(H,9,10)

Primary compound name: Salicylate 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

bmse000252
CAMP Entries

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

EQ369601 EQ369602 EQ369603 EQ369604 EQ369605 EQ369606 EQ369607 EQ369608 EQ369609 EQ369651 EQ369652 EQ369653 EQ369654 EQ369655 EQ369656 EQ369657 EQ369658 EQ369659 JP011792 KO001003 KO001004 KO001005 KO001006 KO001007
BMOD Entries

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

BMOD0000000222 BMOD0000004326 BMOD0000015412 BMOD0000015585 BMOD0000017530 BMOD0000017613 BMOD0000018297 BMOD0000018523 BMOD0000019705 BMOD0000020393 BMOD0000020913 BMOD0000021527 BMOD0000021851 BMOD0000022312 BMOD0000022388 BMOD0000023714 BMOD0000024397 BMOD0000024970 BMOD0000025189 BMOD0000025538 BMOD0000028694 BMOD0000041090 BMOD0000041297 BMOD0000041370 BMOD0000041535 BMOD0000044232 BMOD0000057526 BMOD0000067672 BMOD0000120952 BMOD0000308880 BMOD0000354866