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 CHEM008256: Methoxychlor olefin
75048 -OEChem-10091909263D 34 35 0 0 0 0 0 0 0999 V2000 -1.5027 -3.4256 -0.1139 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4145 -3.4567 0.1138 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.8740 1.6231 0.3729 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8501 1.6455 -0.3740 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0054 -1.1293 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2686 -0.4148 0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2918 -0.3876 -0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7819 -0.0708 1.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7660 -0.0643 -1.3475 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9668 -0.0739 -1.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9510 -0.0632 1.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6919 0.9552 0.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6712 0.9721 -0.2826 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9935 0.6143 1.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9743 0.6263 -1.4406 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1785 0.6110 -0.9681 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1594 0.6273 0.9684 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0340 -2.4968 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5361 1.9406 -0.8505 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5107 1.9677 0.8489 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2514 -0.3298 2.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2314 -0.3302 -2.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5808 -0.3361 -2.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5601 -0.3289 2.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3886 0.8793 2.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3681 0.8919 -2.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6688 0.8443 -1.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6485 0.8641 1.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9387 2.6215 -1.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8292 1.0369 -1.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4584 2.4705 -0.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8078 1.0661 1.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4307 2.5014 0.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9102 2.6467 1.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 3 12 1 0 0 0 0 3 19 1 0 0 0 0 4 13 1 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 18 2 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 14 1 0 0 0 0 8 21 1 0 0 0 0 9 15 1 0 0 0 0 9 22 1 0 0 0 0 10 16 2 0 0 0 0 10 23 1 0 0 0 0 11 17 2 0 0 0 0 11 24 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 19 29 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 75048 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 2 3 4 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.14 10 -0.15 11 -0.15 12 0.08 13 0.08 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.28 19 0.28 2 -0.14 20 0.28 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.36 4 -0.36 5 -0.06 6 0.03 7 0.03 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 3 acceptor 1 4 acceptor 6 6 8 10 12 14 16 rings 6 7 9 11 13 15 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> 0001252800000001 > <PUBCHEM_MMFF94_ENERGY> 82.9025 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 18410581677454059853 10498660 4 18272367577011764017 12251169 10 15791450426396954517 12363563 72 9511461142958122220 12390115 104 18339654428666522619 12500047 106 18268709579820924830 12507560 40 16588012473052976860 12707595 3 10447920681060900053 12730499 353 18339654343331763883 12788726 201 17830746708648858663 12892183 10 15647323100722616001 13955234 65 18191875509287127179 13965767 371 18114732781328859212 14341114 328 16154003407698862493 15188451 53 13262689162126576273 15342168 16 18409165481134812237 16752209 62 18049987077007544442 1741750 31 18410570729909320586 17834072 32 18337954601165833844 17980427 23 17531536476939186279 1813 80 17339004036077949190 18186145 218 18271814509956984118 18222031 100 11097860661545598760 18785283 64 18190458259930940202 19784866 240 9079112267791148657 19784866 34 18341894061191468217 20361792 2 8862939493939998555 204376 136 18408319994962597151 20510252 161 18053097616729426050 21065199 12 15647324204529308525 21120745 212 17178580238956467774 21756936 100 18343015635802415048 22079108 93 18343868835941446795 2255824 54 18053660283373462591 23402539 116 18201432606252992436 23402655 69 17203612566413805800 23557571 272 18126856112600690948 23559900 14 16952267408598244479 25 1 18131634478218046138 283562 15 18049152560219032162 4028521 119 17703789219283357937 4340502 62 18411705344885133555 458136 41 18338513045397699407 474 4 18413106152078018849 495365 180 18193271897844446171 56616090 163 18412272739702367014 59755656 520 18411417319170790622 633830 44 18272649013254095783 6442390 28 18411146844138373419 77188 2 17329430545269088039 7808743 9 18336546126744253044 7970288 3 9295288335070279748 81228 2 17905045103142104106 84936 182 18128813041091921065 > <PUBCHEM_SHAPE_MULTIPOLES> 403.59 9.88 3.08 1.31 0.29 3.69 0 -11.21 0.01 -0.1 0 0.01 -0.35 -0.55 > <PUBCHEM_SHAPE_SELFOVERLAP> 844.628 > <PUBCHEM_SHAPE_VOLUME> 231 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM008256: Methoxychlor olefin
