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/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10) 4-Hydroxy-benzoic acid
4-Hydroxy-benzoic acid
p-Hydroxybenzoic acid
4-Hydroxybenzoic acid
Hydroxybenzenecarboxylic acid

Database Records for 4-Hydroxy-benzoic acid

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

Primary compound name: 4-Hydroxy-benzoic 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

bmse000092 bmse000583
CAMP Entries

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

GLS00140 JP003521 JP008414 JP009473 JP010315 JP010824 KO000963 KO000964 KO000965 KO000966 KO000967 KZ000178 ML001751 OUF00425 PR010226 PR100187 PR100417 PR100596
BMOD Entries

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

BMOD0000000083 BMOD0000029045 BMOD0000029553 BMOD0000031984 BMOD0000035601 BMOD0000037844 BMOD0000038690 BMOD0000039381 BMOD0000040179 BMOD0000040998 BMOD0000041720 BMOD0000043009 BMOD0000044092 BMOD0000045362 BMOD0000047045 BMOD0000048770 BMOD0000048925 BMOD0000049275 BMOD0000049559 BMOD0000119475 BMOD0000275352 BMOD0000354009