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/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 Serotonin
3-(2-AMINOETHYL)-1H-INDOL-5-OL
Serotonin
Serotonin
3-(2-Aminoethyl)-1H-indol-5-ol

Database Records for Serotonin

Standard InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2

Primary compound name: Serotonin 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

bmse000757
CAMP Entries

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

BML82170 BML82172 JP009553 KO004017 KO004018 KO004019 KO004020 KO004021 KZ000264 KZ000265 MT000084 OUF00456 OUF00457 PB001417 PB001418 PB001419 PB001420 PR010094 PR010095 PR100014 PR100015
BMOD Entries

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

BMOD0000000709 BMOD0000037773 BMOD0000038932 BMOD0000039110 BMOD0000039147 BMOD0000039282 BMOD0000039392 BMOD0000039509 BMOD0000040552 BMOD0000040568 BMOD0000041453 BMOD0000042587 BMOD0000043123 BMOD0000045505 BMOD0000046834 BMOD0000046984 BMOD0000048425 BMOD0000048809 BMOD0000049823 BMOD0000049908 BMOD0000052330 BMOD0000053082 BMOD0000121405 BMOD0000281516 BMOD0000353810