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/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H 3,5,7-Trihydroxy-2-(4-hydroxyphenyl)chromen-4-one
3 4' 5 7-tetrahydroxyflavone
4H-1-Benzopyran-4-one,
Kaempferol
3,5,7-trihydroxy-2-(4-hydroxyphenyl)-5,7,4'-Trihydroxyflavonol

Database Records for 3,5,7-Trihydroxy-2-(4-hydroxyphenyl)chromen-4-one

Standard InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H

Primary compound name: 3,5,7-Trihydroxy-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

bmse001167
CAMP Entries

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

BML00260 BML00267 BML00274 BML81510 BML81511 BML81512 BML81513 CE000172 CE000173 CE000174 CE000175 JP000687 ML004501 OUF00285 PB000164 PB000165 PB000166 PB000167 PB004121 PB004122 PB004123 PB004141 PB004142 PB004143 PB005702 PB005703 PB005704 PB005705 PB005706 PR020012 PR040026 PR040027 PR040028 PR040029 PR100228 PR100641 TY000225
BMOD Entries

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

BMOD0000001031 BMOD0000008668 BMOD0000009603 BMOD0000036898 BMOD0000038852 BMOD0000038863 BMOD0000038944 BMOD0000038950 BMOD0000039020 BMOD0000039082 BMOD0000039086 BMOD0000039087 BMOD0000039094 BMOD0000039127 BMOD0000039140 BMOD0000039195 BMOD0000039203 BMOD0000039238 BMOD0000039280 BMOD0000044654 BMOD0000044918 BMOD0000045026 BMOD0000045147 BMOD0000045350 BMOD0000046757 BMOD0000048431 BMOD0000048449 BMOD0000048485 BMOD0000048516 BMOD0000049037 BMOD0000049418 BMOD0000049579 BMOD0000051416 BMOD0000051696 BMOD0000051803 BMOD0000052134 BMOD0000052528 BMOD0000052916 BMOD0000054150 BMOD0000054192 BMOD0000078689 BMOD0000116116 BMOD0000192661 BMOD0000355892