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 T3D1807: o-Xylyl bromide
6992 -OEChem-10171907053D 18 18 0 0 0 0 0 0 0999 V2000 2.9303 0.6600 0.9103 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.4342 0.2851 -0.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1302 -0.9612 -0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3520 1.4355 -0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4810 -1.0571 0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8781 0.4121 -0.7062 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6907 -2.2072 -0.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7028 1.3396 0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2673 0.0933 0.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0740 2.4136 -0.4908 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9371 -2.0200 0.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0609 1.2921 -1.3316 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2821 -0.4528 -1.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0426 -2.3889 -1.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5450 -2.1531 0.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1078 -3.0864 0.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3150 2.2353 0.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3190 0.0189 0.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 9 18 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6992 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 3 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.23 10 0.15 11 0.15 17 0.15 18 0.15 2 -0.14 3 -0.14 4 -0.15 5 -0.15 6 0.37 7 0.14 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 1 hydrophobe 6 2 3 4 5 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 9 > <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> 00001B5000000002 > <PUBCHEM_MMFF94_ENERGY> 21.3303 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18338519754120544849 12423570 1 10803931555550750983 13024252 1 14563071629330500392 15310529 11 14620806997684256107 16945 1 18408895044034031181 18185500 45 17184195478877225366 20645464 45 18060135487943212112 20653085 51 14261085340708260792 20871998 184 18055075629705391094 21040471 1 18337401456279357893 23211744 41 17988925586983684100 23552423 10 18116167583483161663 2748010 2 18119539747386178557 369184 2 18202274844722757584 5084963 1 18201175311540958828 54338 74 17906713045227489394 > <PUBCHEM_SHAPE_MULTIPOLES> 191.16 3.39 1.88 0.84 1.7 0.79 -0.05 -0.97 -0.95 -0.2 0.08 0.36 -0.08 0.17 > <PUBCHEM_SHAPE_SELFOVERLAP> 376.71 > <PUBCHEM_SHAPE_VOLUME> 116.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for T3D1807: o-Xylyl bromide