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/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1 Epinephrine
Epinephrine
Epinephrine(2)
(R)-(-)-Adrenaline
(R)-(-)-Epinephrine

Database Records for Epinephrine

Standard InChI=1S/C9H13NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,9-13H,5H2,1H3/t9-/m0/s1

Primary compound name: Epinephrine 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

bmse000316
CAMP Entries

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

BML01112 BML01158 BML01167 BML81175 BML81176 BML81178 EQ332501 EQ332502 EQ332503 EQ332504 EQ332505 EQ332506 EQ332551 EQ332552 EQ332553 EQ332554 EQ332555 EQ332556 KO000734 KO000735 KO000736 KO000737 KO000738 KO002859 KO002860 KO002861 KO002862 KO002863 KO002869 KO002870 KO002871 KO002872 KO002873 OUF00225
BMOD Entries

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

BMOD0000000283 BMOD0000005067 BMOD0000015801 BMOD0000015888 BMOD0000017030 BMOD0000020323 BMOD0000020447 BMOD0000020842 BMOD0000021926 BMOD0000022557 BMOD0000022805 BMOD0000023561 BMOD0000024861 BMOD0000025323 BMOD0000039962 BMOD0000040036 BMOD0000040410 BMOD0000040640 BMOD0000040844 BMOD0000040932 BMOD0000041413 BMOD0000041482 BMOD0000041566 BMOD0000042462 BMOD0000042547 BMOD0000042894 BMOD0000042952 BMOD0000042958 BMOD0000043888 BMOD0000046957 BMOD0000052326 BMOD0000052542 BMOD0000052570 BMOD0000052947 BMOD0000053318 BMOD0000053617 BMOD0000108898 BMOD0000324022 BMOD0000353684