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)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H Genistein
Genistein
4' 5 7-trihydroxyisoflavone
5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one
Genistein

Database Records for Genistein

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

Primary compound name: Genistein 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

bmse001174
CAMP Entries

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

CE000011 CE000012 CE000013 CE000014 EQ326501 EQ326502 EQ326503 EQ326504 EQ326505 EQ326506 EQ326507 EQ326508 EQ326509 EQ326551 EQ326552 EQ326553 EQ326554 EQ326555 EQ326556 EQ326557 EQ326558 EQ326559 FFF00193 FFF00194 FFF00195 FFF00196 FFF00197 FFF00198 FFF00199 OUF00238 PB000881 PB000882 PB000884 PB000885 PB005712 PB005713 PB005714 PB005715 PB005721 PR020019 PR040019 PR040020 PR040021 SM882702 SM882751 TY000136 TY000137 UF416201 UF416202 UF416203 UF416204 UF416251 UF416252 UF416253 UF416254 UF423801 UF423802 UF423803 UF423804 UF423851 UF423852 UF423853 UF423854
BMOD Entries

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

BMOD0000001038 BMOD0000002135 BMOD0000005399 BMOD0000007188 BMOD0000008612 BMOD0000009582 BMOD0000012438 BMOD0000012531 BMOD0000017092 BMOD0000017163 BMOD0000018035 BMOD0000018703 BMOD0000018833 BMOD0000019513 BMOD0000019793 BMOD0000020254 BMOD0000020313 BMOD0000020780 BMOD0000022260 BMOD0000022339 BMOD0000022455 BMOD0000022574 BMOD0000023538 BMOD0000023680 BMOD0000024030 BMOD0000025820 BMOD0000038900 BMOD0000038909 BMOD0000039013 BMOD0000039039 BMOD0000039107 BMOD0000039229 BMOD0000039275 BMOD0000039287 BMOD0000039312 BMOD0000044581 BMOD0000044639 BMOD0000044799 BMOD0000045209 BMOD0000046921 BMOD0000047938 BMOD0000047953 BMOD0000048024 BMOD0000048163 BMOD0000048254 BMOD0000048268 BMOD0000048280 BMOD0000048327 BMOD0000048668 BMOD0000049196 BMOD0000049479 BMOD0000050096 BMOD0000050191 BMOD0000050194 BMOD0000050302 BMOD0000050310 BMOD0000050344 BMOD0000050371 BMOD0000050436 BMOD0000050438 BMOD0000050478 BMOD0000050563 BMOD0000050578 BMOD0000050581 BMOD0000050708 BMOD0000050764 BMOD0000050765 BMOD0000051508 BMOD0000051548 BMOD0000061243 BMOD0000113863 BMOD0000182753 BMOD0000355383