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/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3 5,7-Dihydroxy-3-(4-methoxyphenyl)chromen-4-one
Biochanin A
Biochanin A
Biochanin A
Biochanin A

Database Records for 5,7-Dihydroxy-3-(4-methoxyphenyl)chromen-4-one

Standard InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3

Primary compound name: 5,7-Dihydroxy-3-(4-methoxyphenyl)chromen-4-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

bmse001173
CAMP Entries

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

BML00747 BML00754 BML00761 BML00767 BML00772 BML00777 BML80820 BML80821 BML80822 BML80823 CE000046 CE000047 CE000048 CE000049 CE000050 PB000241 PB000261 PB000262 PB000263 PB005707 PB005708 PB005709 PB005710 PB005711
BMOD Entries

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

BMOD0000001037 BMOD0000009543 BMOD0000038867 BMOD0000038921 BMOD0000038958 BMOD0000038977 BMOD0000039016 BMOD0000039050 BMOD0000039283 BMOD0000039298 BMOD0000039304 BMOD0000044740 BMOD0000044759 BMOD0000045007 BMOD0000045112 BMOD0000045129 BMOD0000051806 BMOD0000052341 BMOD0000052819 BMOD0000052881 BMOD0000053111 BMOD0000053503 BMOD0000053653 BMOD0000053866 BMOD0000054111 BMOD0000054208 BMOD0000055747 BMOD0000120196 BMOD0000324679 BMOD0000355163