Toggle navigation
T3DB
Browse
Browse Toxins
Browse By Category
Search
ChemQuery Structure Search
Molecular Weight Search
Text Query
Sequence Search
Advanced Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
NMR Search
Downloads
About
About T3DB
Other Databases
Documentation
Data Sources
Statistics
API Information
Wishart Research Group
TMIC Wishart Node
Contact Us
Search
Quantitative metabolomics services for biomarker discovery and validation.
Specializing in ready to use metabolomics kits.
Your source for quantitative metabolomics technologies and bioinformatics.
Showing structure for T3D2856: Sumatriptan
5358 -OEChem-03122001063D 41 42 0 0 0 0 0 0 0999 V2000 3.1175 1.1281 -0.4074 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6898 0.2319 -1.3999 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9971 1.9869 -0.7588 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6291 -3.1312 -0.4934 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1085 2.1539 -0.0160 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3529 2.1086 0.2532 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2225 -1.1326 0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8023 -1.2165 0.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0444 0.0212 0.6868 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4561 -2.4802 -0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5575 -0.7511 0.5870 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3201 1.0097 -0.4609 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2250 -0.3357 0.6914 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7021 -2.3250 -0.2229 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6512 0.1765 1.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8715 -2.9091 -0.2945 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8734 -2.0184 0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3148 3.0960 -1.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4547 2.8230 1.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7186 1.5641 0.3574 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9988 -0.3358 1.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5172 0.5033 1.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8617 0.4808 -1.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3653 1.3378 -0.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0181 0.6535 1.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7092 -2.6732 -0.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5247 -0.3766 1.3604 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3210 0.8578 1.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6887 -4.0688 -0.8659 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1183 -3.8956 -0.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9114 -2.3344 0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8240 2.6046 -1.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3715 3.5156 -1.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9607 3.9229 -0.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9542 3.7746 1.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3987 3.0424 0.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5423 2.2434 2.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0872 2.7383 1.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4075 2.3830 0.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0342 1.1054 -0.5826 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7716 0.8352 1.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 6 1 0 0 0 0 1 15 1 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 4 29 1 0 0 0 0 5 12 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 6 38 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 14 2 0 0 0 0 8 10 2 0 0 0 0 8 13 1 0 0 0 0 9 12 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 16 1 0 0 0 0 11 13 2 0 0 0 0 11 15 1 0 0 0 0 11 17 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 16 17 2 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5358 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 28 45 62 51 46 47 65 29 58 11 48 26 12 60 49 20 18 30 52 55 21 61 44 8 27 14 56 53 38 32 34 36 31 41 6 54 23 9 43 40 19 57 42 5 33 37 39 15 22 24 63 17 16 35 59 13 25 2 64 3 7 4 50 10 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 25 1 1.33 10 -0.15 11 -0.14 12 0.27 13 -0.15 14 -0.3 15 0.25 16 -0.15 17 -0.15 18 0.27 19 0.27 2 -0.65 20 0.36 25 0.15 26 0.15 29 0.27 3 -0.65 30 0.15 31 0.15 38 0.42 4 0.03 5 -0.81 6 -0.91 7 -0.18 9 0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 cation 1 6 donor 5 4 7 8 10 14 rings 6 8 10 11 13 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 000014EE00000001 > <PUBCHEM_MMFF94_ENERGY> 31.568 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.704 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18411983537847596401 10670039 82 18336556013700576436 10871710 139 18046919443886897189 11725454 13 16484400059355348130 11796584 16 12390933568087852653 12107183 9 18263348232406609850 12173636 292 18339642355556106679 12422481 6 18041826308822546472 13140716 1 18263079929187734515 13965767 371 17968370139729859572 14123255 52 18411139129880854368 14142880 1 18187638154634384719 14251751 93 18338802324276869148 14508225 48 17336452512034653671 14767858 380 18269814524809151949 14848178 96 18268143150490761497 15003188 8 18260818272392807221 15342168 16 18264488382830804477 17134986 127 18339082583804462214 1741750 31 18412263934628851121 17834072 32 18410012100645630233 18186145 218 18058188252834700362 20621476 13 17832136131038658461 20645477 56 18200321051088356986 20671657 1 18265897951698697795 21279426 13 18271535221809580870 21860390 5 17551790322688562023 21864079 5 18409729568842934771 23419403 2 16258651351165927218 23557571 272 18128819823003569256 23559900 14 17917724530596168894 474 4 18122340178070118641 5048184 11 18410575054947019725 5283173 99 18270686497496398688 6327066 14 18335130973659317229 7808743 9 18410572933011460728 9862522 239 18186791478862302005 9981440 41 18408600383381511795 > <PUBCHEM_SHAPE_MULTIPOLES> 388.76 9.27 4.16 1.01 4.66 0.29 0.04 -10.73 0.52 -2.88 0.62 -0.08 -0.41 0.11 > <PUBCHEM_SHAPE_SELFOVERLAP> 798.017 > <PUBCHEM_SHAPE_VOLUME> 228.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for T3D2856: Sumatriptan