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/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14) 5-Hydroxyindoleacetate
5-Hydroxy-3-indoleaceacetate
5-Hydroxyindoleacetate
5-Hydroxyindoleacetic acid
5-Hydroxy-3-indoleaceacetate

Database Records for 5-Hydroxyindoleacetate

Standard InChI=1S/C10H9NO3/c12-7-1-2-9-8(4-7)6(5-11-9)3-10(13)14/h1-2,4-5,11-12H,3H2,(H,13,14)

Primary compound name: 5-Hydroxyindoleacetate 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

bmse000364
CAMP Entries

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

GLS00083 GLS00084 KO001066 KO001067 KO001068 KO001069 KO001070 KO003123 KO003124 KO003125 KO003126 KO003127 OUF00075 PB001381 PB001382 PB001383 PB001384
BMOD Entries

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

BMOD0000000330 BMOD0000038684 BMOD0000038792 BMOD0000038821 BMOD0000038869 BMOD0000039138 BMOD0000039218 BMOD0000039847 BMOD0000040981 BMOD0000041644 BMOD0000041676 BMOD0000041740 BMOD0000041741 BMOD0000042187 BMOD0000042845 BMOD0000043270 BMOD0000043815 BMOD0000046703 BMOD0000114611 BMOD0000132603 BMOD0000354230