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/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H 5,7-Dihydroxy-2-(4-hydroxyphenyl)chromen-4-one
4',5,7-trihydroxyflavone
Apigenin
Apig
5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

Database Records for 5,7-Dihydroxy-2-(4-hydroxyphenyl)chromen-4-one

Standard InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H

Primary compound name: 5,7-Dihydroxy-2-(4-hydroxyphenyl)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

bmse001124
CAMP Entries

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

BML00404 BML00418 BML00444 BML00454 BML00464 BML80760 BML80761 BML80762 BML80763 FIO00006 FIO00007 FIO00008 FIO00009 FIO00010 FIO00011 FIO00012 FIO00013 FIO00014 FIO00015 ML002601 OUF00116 OUF00117 PR020018 PR040001 PR040002 PR040003 PR040004 PR100223 PR100224 PR100634 TY000119
BMOD Entries

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

BMOD0000000990 BMOD0000005839 BMOD0000009527 BMOD0000026004 BMOD0000026095 BMOD0000026239 BMOD0000026376 BMOD0000026419 BMOD0000026473 BMOD0000026538 BMOD0000026637 BMOD0000026638 BMOD0000026651 BMOD0000045354 BMOD0000046670 BMOD0000046918 BMOD0000047102 BMOD0000047193 BMOD0000047337 BMOD0000047474 BMOD0000047517 BMOD0000047571 BMOD0000047636 BMOD0000047735 BMOD0000047736 BMOD0000047749 BMOD0000048424 BMOD0000048437 BMOD0000048530 BMOD0000048569 BMOD0000049352 BMOD0000049845 BMOD0000049885 BMOD0000049896 BMOD0000051649 BMOD0000051732 BMOD0000051981 BMOD0000052652 BMOD0000052716 BMOD0000052732 BMOD0000052975 BMOD0000053187 BMOD0000053378 BMOD0000053533 BMOD0000097238 BMOD0000108753 BMOD0000297580 BMOD0000355027