Gateway - Search by structure

News

Aug 2018: Initiation.
March 2019: Added search by name function.
July 2019: Updated Gateway user interface.

Search by structure
Search by name
Search by InChI
Selected compound

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:

Generate 3D structure

If hydrogen atoms are missing from the structure, you can check this box to add hydrogen atoms:

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)

Paste your structure here

You can download an example input file.

4. Submit

Or view an example results page.

InChI	Most common names	Image
InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H	2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one Quercetin Quer 3,3',4',5,7-pentahydroxyflavone Flavin meletin

Database Records for 2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one

Standard InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H

Primary compound name: 2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one

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

bmse001176

CAMP Entries

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

BML00143 BML01862 BML82025 BML82026 CE000168 CE000169 CE000170 CE000171 FIO00272 FIO00273 FIO00274 FIO00275 FIO00276 FIO00277 FIO00278 FIO00279 FIO00280 FIO00281 ML005401 PB000181 PB000201 PB000202 PB000221 PB002409 PB002410 PB002411 PB002412 PB004083 PB004084 PB004085 PB004101 PB004102 PB004103 PB006204 PB006205 PB006206 PR020008 PR040049 PR040050 PR040051 PR040052 PR040053 PR040054 PR100233 PR100646 TY000164 TY000165 TY000166

BMOD Entries

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

BMOD0000001040 BMOD0000008874 BMOD0000009350 BMOD0000009642 BMOD0000026029 BMOD0000026045 BMOD0000026059 BMOD0000026130 BMOD0000026161 BMOD0000026233 BMOD0000026247 BMOD0000026365 BMOD0000026380 BMOD0000026682 BMOD0000038797 BMOD0000038858 BMOD0000038879 BMOD0000038906 BMOD0000038912 BMOD0000038913 BMOD0000038922 BMOD0000038938 BMOD0000038940 BMOD0000039071 BMOD0000039112 BMOD0000039145 BMOD0000039191 BMOD0000039248 BMOD0000039250 BMOD0000039258 BMOD0000039277 BMOD0000044616 BMOD0000044636 BMOD0000044956 BMOD0000045037 BMOD0000045376 BMOD0000047127 BMOD0000047143 BMOD0000047157 BMOD0000047228 BMOD0000047259 BMOD0000047331 BMOD0000047345 BMOD0000047463 BMOD0000047478 BMOD0000047780 BMOD0000048497 BMOD0000048613 BMOD0000049013 BMOD0000049116 BMOD0000049127 BMOD0000049476 BMOD0000049746 BMOD0000049780 BMOD0000049982 BMOD0000051461 BMOD0000051610 BMOD0000051631 BMOD0000052414 BMOD0000052986 BMOD0000053246 BMOD0000054094 BMOD0000054290 BMOD0000063144 BMOD0000097571 BMOD0000120202 BMOD0000297904 BMOD0000355886