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/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)/p+1 Thiamine-monophosphate
Thiamine monophosphate
Thiamin phosphate
Thiamine phosphate
Thiamin monophosphate

Database Records for Thiamine-monophosphate

Standard InChI=1S/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)/p+1

Primary compound name: Thiamine-monophosphate 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

bmse000699
CAMP Entries

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

KO001938 KO001939 KO001940 KO001941 KO001942 KO004191 KO004192 KO004193 KO004194 KO004195 KO009297 KO009298 KO009299 KO009300 PR100204 PR100609
BMOD Entries

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

BMOD0000000652 BMOD0000040295 BMOD0000040331 BMOD0000040749 BMOD0000040777 BMOD0000041549 BMOD0000041883 BMOD0000042159 BMOD0000042519 BMOD0000042602 BMOD0000042858 BMOD0000042908 BMOD0000043468 BMOD0000043675 BMOD0000044311 BMOD0000048471 BMOD0000049647 BMOD0000122157