Toggle navigation
ContaminantDB
Browse
Browse Contaminants
Browse By Sources
Search
ChemQuery Structure Search
Molecular Weight Search
Text Query
Advanced Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
1D NMR Search
2D NMR Search
Downloads
About
About ContaminantDB
Other Databases
Documentation
Data Sources
Statistics
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 CHEM042736: Vinclozolin BF 352-22; Metab. B; 119208
119359 -OEChem-09292105113D 30 30 0 1 0 0 0 0 0999 V2000 4.0200 2.8805 0.2226 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.3341 -2.3320 -0.2598 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7729 -0.7011 0.0693 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3655 -0.4540 -0.0085 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9445 -2.2149 -0.0838 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6255 1.2723 0.2087 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4615 -0.7907 0.0021 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0043 0.0202 0.1647 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0313 0.6297 1.5675 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0767 0.9794 -0.9974 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1247 -1.0068 0.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8319 -0.4442 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6285 0.0518 0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7843 -1.4445 -0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1965 0.8888 0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5490 1.2303 0.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1369 -1.1032 -0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2594 2.3042 -0.9363 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5192 0.2342 -0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8003 -0.1330 2.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3270 1.4496 1.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0268 1.0234 1.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9660 0.5408 -1.9885 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2550 -1.7835 -0.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4828 -2.4861 -0.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4918 1.7032 0.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2919 2.8914 -1.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3833 2.8308 0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5740 0.5005 -0.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0661 -1.1330 -0.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 3 8 1 0 0 0 0 3 13 1 0 0 0 0 4 11 1 0 0 0 0 4 30 1 0 0 0 0 5 11 2 0 0 0 0 6 13 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 18 2 0 0 0 0 10 23 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 14 17 1 0 0 0 0 14 25 1 0 0 0 0 15 16 2 0 0 0 0 15 26 1 0 0 0 0 16 19 1 0 0 0 0 17 19 2 0 0 0 0 18 27 1 0 0 0 0 18 28 1 0 0 0 0 19 29 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 119359 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 37 36 35 43 39 23 6 41 18 45 44 40 16 34 5 28 27 32 47 38 8 46 12 26 49 15 48 17 13 31 2 22 25 30 10 11 21 9 33 19 42 7 24 4 20 3 29 14 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.18 10 -0.29 11 0.66 12 0.12 13 0.78 14 -0.15 15 -0.15 16 0.18 17 0.18 18 -0.3 19 -0.15 2 -0.18 23 0.15 24 0.37 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.43 30 0.5 4 -0.65 5 -0.57 6 -0.57 7 -0.55 8 0.48 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 18 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 3 4 5 11 anion 6 12 14 15 16 17 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0001D23F00000001 > <PUBCHEM_MMFF94_ENERGY> 47.5366 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.58 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 17386009442507326154 10608611 8 18407755932813392140 10680689 15 18114469972110997443 10912923 1 17846505858659515875 11405975 8 18336826385938978312 11471102 20 18411981343667447084 11615757 297 18272092690556654728 12107183 9 17911249312370826290 12403259 226 18409162182689943940 12403259 415 18260545619262636949 12507557 5 18341327804076292784 12507560 40 18409163307781159724 12616971 3 17917988377871841983 12916754 54 18412546513538776763 13081056 2 18408040723325318852 13167823 11 18412824698428607494 13955234 65 18342174514435240424 14341114 176 18409735066543504997 15196674 1 18410292497506434788 15788980 27 18187649063846236306 15961568 22 17459188646107758340 17492 89 18410854369523642350 17834072 33 18342176704098576950 17844677 252 18410862031602457884 18186145 218 18341900662466368906 200 152 18130783434505843258 20281475 54 18272934916484500192 20645477 56 18115589223899251909 20645477 70 18341897368627697910 20681677 76 18335976519385677844 21065198 57 18409728426529398660 21065201 7 17748822999369366104 21267235 1 18411708668361794854 21709351 56 18341046329147100638 221357 26 18409445869062894821 221490 88 18410015442388486962 22393880 68 18115017515884982582 2306618 200 18341897338494407225 23402539 116 18334853866774583510 23557571 272 18335143068334175861 23559900 14 18339634534763142522 29717793 49 18060420192244654263 312423 11 18059308599269662736 3268164 11 17240754086870214791 3545911 37 18340487859108221760 4214541 1 18410010996712194237 474 4 18192433189558340472 5104073 3 18411138030432407576 5281201 14 18408605846901476788 633830 44 17168150018236151956 7495541 125 17703504497374486802 77779 3 18411138047506676878 90127 26 18040440966741452288 9709674 26 18334298703406991762 > <PUBCHEM_SHAPE_MULTIPOLES> 366.29 12.06 2.51 0.85 0.12 0.8 0.11 -2.85 -0.55 2.07 -0.24 -0.7 0.24 0.8 > <PUBCHEM_SHAPE_SELFOVERLAP> 747.118 > <PUBCHEM_SHAPE_VOLUME> 212.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM042736: Vinclozolin BF 352-22; Metab. B; 119208
