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 T3D2720: Reboxetine
65856 -OEChem-09042101063D 46 48 0 1 0 0 0 0 0999 V2000 -2.5817 0.1643 0.8437 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0790 0.7812 0.1203 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3154 -0.3754 1.2983 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7035 2.5950 -0.1195 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2536 0.6411 -0.4668 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8396 0.1782 -0.7896 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3555 2.1684 -0.5028 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0448 2.0637 1.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9085 0.5463 1.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7007 -1.3244 -0.7125 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3435 -1.9113 0.4904 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9336 -2.0860 -1.8459 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3328 1.0450 -0.3596 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2154 -3.2984 0.5620 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8056 -3.4732 -1.7743 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4498 0.4641 0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4465 -4.0793 -0.5704 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 1.9011 -1.4476 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7226 0.7415 -0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7509 2.1784 -1.9462 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8731 1.5986 -1.3547 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9639 0.0054 2.5104 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1669 -0.5240 3.6835 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9567 0.1937 -1.1833 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6209 0.4889 -1.8199 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6410 2.6362 0.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1325 2.5428 -1.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0689 2.3523 1.4587 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3799 2.5090 1.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0980 0.1613 2.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6270 0.0693 0.5328 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3700 2.2342 -0.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1877 -1.3312 1.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2158 -1.6240 -2.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0577 -3.7708 1.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9864 -4.0815 -2.6557 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3484 -5.1595 -0.5143 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6184 2.3800 -1.9077 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6055 0.2909 0.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8687 2.8495 -2.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8641 1.8139 -1.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9726 -0.4216 2.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0407 1.0969 2.5905 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6444 -0.2618 4.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1509 -0.1153 3.6741 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0714 -1.6133 3.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 9 1 0 0 0 0 2 6 1 0 0 0 0 2 13 1 0 0 0 0 3 16 1 0 0 0 0 3 22 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 32 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 6 10 1 0 0 0 0 6 25 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 11 33 1 0 0 0 0 12 15 2 0 0 0 0 12 34 1 0 0 0 0 13 16 1 0 0 0 0 13 18 2 0 0 0 0 14 17 2 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 16 19 2 0 0 0 0 17 37 1 0 0 0 0 18 20 1 0 0 0 0 18 38 1 0 0 0 0 19 21 1 0 0 0 0 19 39 1 0 0 0 0 20 21 2 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 65856 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 48 62 74 80 70 64 33 21 12 82 23 47 38 63 40 58 59 25 68 78 18 29 31 17 26 66 51 46 22 35 20 54 32 42 19 69 43 56 75 79 4 9 36 55 71 77 50 27 11 65 16 24 57 8 10 67 49 73 2 34 30 13 7 44 52 3 37 81 14 72 60 53 41 28 76 39 6 61 5 15 45 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.56 10 -0.14 11 -0.15 12 -0.15 13 0.08 14 -0.15 15 -0.15 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 0.28 3 -0.36 32 0.36 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.9 40 0.15 41 0.15 5 0.28 6 0.42 7 0.27 8 0.27 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 6 1 4 5 7 8 9 rings 6 10 11 12 14 15 17 rings 6 13 16 18 19 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <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> 0001014000000001 > <PUBCHEM_MMFF94_ENERGY> 73.0569 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.604 > <PUBCHEM_SHAPE_FINGERPRINT> 107951 10 18118714147461911478 11578080 2 17057258944773551360 12160290 23 18127677430538562615 12403259 327 17488438855262047882 12422481 6 17545015127733040394 12553582 1 17402621134768552038 12633257 1 17314786296269999905 12788726 201 18122334950604692367 12839892 36 18410570678791706387 133893 2 17766022509623479201 13583140 156 17095238125075261133 13681431 1 17407690514779933279 14178342 30 18194112152408825904 15906896 17 18267595791089081927 16752209 62 18270394026865125919 21524375 3 18341342145040536045 22112679 90 18116691076152075416 229495 10 16951109790035719757 22956985 138 18193564359290354659 23419403 2 16612194882575506816 23557571 272 17625523967304558214 23558518 356 17466521413585939596 23559900 14 17903928751674949925 23598291 2 18040990787074457348 25222932 49 17316226884673632947 2748010 2 16822738186956831686 3380486 77 17464767503402865374 35225 105 18200318852202485699 3729539 64 17764629475804994470 469060 322 14059249206615350890 5845 1 9981239005259860495 59444896 2 12559168601029363162 6138700 20 17907319666873283158 7364860 26 17981899536141856197 81228 2 17913478323288621927 84936 31 17769361739401174815 90525 40 18334574646275849765 > <PUBCHEM_SHAPE_MULTIPOLES> 450.74 6.28 4.14 2.5 0.02 4.17 -2.24 -6.1 -1.45 -3.05 1.79 2.27 0.48 -2.36 > <PUBCHEM_SHAPE_SELFOVERLAP> 956.338 > <PUBCHEM_SHAPE_VOLUME> 250.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for T3D2720: Reboxetine