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/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2 3-(4-Hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one
Phloretin
Phloretin
Phloretin
Phloretin

Database Records for 3-(4-Hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one

Standard InChI=1S/C15H14O5/c16-10-4-1-9(2-5-10)3-6-12(18)15-13(19)7-11(17)8-14(15)20/h1-2,4-5,7-8,16-17,19-20H,3,6H2

Primary compound name: 3-(4-Hydroxyphenyl)-1-(2,4,6-trihydroxyphenyl)propan-1-one 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

bmse001122
CAMP Entries

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

BML00573 BML00579 BML00585 BML00590 BML00595 BML00600 BML81930 BML81931 BML81932 BML81933 PB000681 PB000682 PB000701 PB000702 TY000156 TY000157 TY000158
BMOD Entries

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

BMOD0000000988 BMOD0000008864 BMOD0000009347 BMOD0000009636 BMOD0000038807 BMOD0000038808 BMOD0000038848 BMOD0000039165 BMOD0000051507 BMOD0000051525 BMOD0000051647 BMOD0000052708 BMOD0000052729 BMOD0000052777 BMOD0000053238 BMOD0000053759 BMOD0000053784 BMOD0000053966 BMOD0000053968 BMOD0000054030 BMOD0000054261 BMOD0000113671 BMOD0000143837 BMOD0000355407