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/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H Esculetin
Esculetin
6,7-Dihydroxycoumarin
Esculetin
Cichorigenin

Database Records for Esculetin

Standard InChI=1S/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H

Primary compound name: Esculetin 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

bmse000986
CAMP Entries

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

BML01641 BML01652 BML01674 BML01684 BML81210 BML81211 BML81212 BML81213 FIO00077 FIO00078 FIO00079 FIO00080 FIO00081 FIO00082 FIO00083 FIO00084 JP004081 ML003901 ML003951 PR100474 PR100938 PR100939
BMOD Entries

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

BMOD0000000929 BMOD0000026054 BMOD0000026265 BMOD0000026286 BMOD0000026401 BMOD0000026552 BMOD0000026603 BMOD0000026713 BMOD0000026793 BMOD0000030914 BMOD0000045368 BMOD0000045369 BMOD0000047152 BMOD0000047363 BMOD0000047384 BMOD0000047499 BMOD0000047650 BMOD0000047701 BMOD0000047811 BMOD0000047891 BMOD0000048404 BMOD0000049114 BMOD0000049162 BMOD0000052173 BMOD0000052305 BMOD0000052374 BMOD0000052400 BMOD0000052835 BMOD0000052837 BMOD0000053016 BMOD0000053941 BMOD0000058754 BMOD0000185698