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/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2 Tyramine
Tyramine
Tyramine
Tyramine
Tyramine

Database Records for Tyramine

Standard InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2

Primary compound name: Tyramine 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

bmse000243 bmse000870
CAMP Entries

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

AU510501 AU510502 AU510503 CE000015 CE000016 CE000017 CE000018 CE000019 CO000231 CO000232 CO000233 CO000234 CO000235 GLS00100 JP002813 KNA00081 KNA00082 KNA00083 KNA00084 KNA00324 KNA00325 KNA00326 KNA00327 KO004082 KO004083 KO004084 KO004085 KO004086 KZ000078 OUF00480 PB000473 PB000474 PB000475 PB000476 PB000477 PB006085 PB006101 PB006102 PR010240 PR100210
BMOD Entries

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

BMOD0000000214 BMOD0000000814 BMOD0000000835 BMOD0000011555 BMOD0000011583 BMOD0000011777 BMOD0000036956 BMOD0000038750 BMOD0000038838 BMOD0000038839 BMOD0000038889 BMOD0000038895 BMOD0000038908 BMOD0000038927 BMOD0000038983 BMOD0000039047 BMOD0000039443 BMOD0000041223 BMOD0000042122 BMOD0000042507 BMOD0000043172 BMOD0000043254 BMOD0000044589 BMOD0000044780 BMOD0000044803 BMOD0000045065 BMOD0000045160 BMOD0000045527 BMOD0000045562 BMOD0000045587 BMOD0000045661 BMOD0000045747 BMOD0000045754 BMOD0000045777 BMOD0000046103 BMOD0000047054 BMOD0000048447 BMOD0000049685 BMOD0000050982 BMOD0000051042 BMOD0000051196 BMOD0000051262 BMOD0000051287 BMOD0000108688 BMOD0000279171 BMOD0000353841