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 CHEM010620: Benzene, 1,1'-ethylidenebis[3,4-dimethyl-
74448 -OEChem-10091910063D 40 41 0 0 0 0 0 0 0999 V2000 -0.0034 1.6632 -0.2506 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2233 0.8154 -0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2841 0.8688 0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1669 2.5519 -1.5099 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8963 0.5817 0.9629 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6381 -0.1365 -0.8335 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6980 0.2560 -1.4228 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0242 1.1958 1.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0436 -0.2113 0.9758 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8030 -0.8587 -0.5745 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5182 -0.7707 -0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5784 -0.5537 0.5441 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8454 -0.5370 -1.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1891 0.4736 1.4037 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7469 -0.4480 2.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1995 -1.9544 -1.5086 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7441 -1.6233 -0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8292 -1.3129 0.8425 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1212 2.3927 0.5646 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3933 1.9730 -2.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7422 3.1340 -1.6978 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9942 3.2576 -1.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5233 1.0169 1.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0456 -0.3694 -1.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1978 0.4108 -2.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7302 1.9933 1.8195 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2008 -0.9664 -2.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7815 0.7244 2.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2475 0.0606 3.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7651 -1.5162 2.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7722 -0.0664 2.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4844 -2.0662 -2.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2384 -2.9140 -0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1761 -1.7445 -1.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6119 -1.0559 0.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6057 -2.5064 0.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9797 -1.9820 -1.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5493 -1.2068 0.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6085 -2.3739 0.9984 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3183 -0.9478 1.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 19 1 0 0 0 0 2 5 2 0 0 0 0 2 7 1 0 0 0 0 3 6 2 0 0 0 0 3 8 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 9 1 0 0 0 0 5 23 1 0 0 0 0 6 10 1 0 0 0 0 6 24 1 0 0 0 0 7 13 2 0 0 0 0 7 25 1 0 0 0 0 8 14 2 0 0 0 0 8 26 1 0 0 0 0 9 11 2 0 0 0 0 9 15 1 0 0 0 0 10 12 2 0 0 0 0 10 16 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 12 18 1 0 0 0 0 13 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 74448 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 15 12 3 16 14 7 8 10 5 11 13 9 17 4 1 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 23 1 0.29 10 -0.14 11 -0.14 12 -0.14 13 -0.15 14 -0.15 15 0.14 16 0.14 17 0.14 18 0.14 2 -0.14 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.14 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 4 hydrophobe 6 2 5 7 9 11 13 rings 6 3 6 8 10 12 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 000122D000000002 > <PUBCHEM_MMFF94_ENERGY> 54.9384 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 16558746832027580712 1100329 8 14315900672329510762 11046707 91 18336830801339178260 11543360 7 14273461387492201130 11578080 2 18337657698624989269 12251169 10 17346883346739080445 12346177 29 18343295942964876237 12363563 72 18113330920782107865 12403259 118 14405179564885370363 12403259 327 16702310048318818227 12507560 40 17132117918007763449 12553582 1 18186237320748873634 12633257 1 16774081773449260755 12670546 177 14273461383276517498 12707595 3 17894910767082030565 12714826 92 18262796263756564724 12788726 201 17460030678282013669 12892183 10 16773508970782645274 13583140 156 16702015327462435440 13705890 14 15791729698535360360 13764800 53 10231746829685136125 13911987 19 16155712118162903412 14123260 362 10447925087702659531 14178342 30 18060425694324750015 14289901 80 17775002427045483040 14341114 176 17275109422844014698 14576447 43 16950286196066368258 15209289 33 18343308033055487530 15342168 16 12535350112390895817 15653759 3 17418379068923584568 17804303 29 17560260032250050365 1813 80 18334580156745348701 18186145 218 12829205542495752396 19049666 15 16556239799498218228 19433438 38 14129349481172071696 200 152 16950289485678890400 20281475 54 18272651255517141998 20361792 2 18187085074310405989 204376 136 12319736972963537133 20645477 70 17749113343327013911 20671657 53 17603298275930942501 20871999 31 14345792756068288855 21065199 12 16988844977339987570 21475661 188 14618581483656226387 21524375 3 9799700289449247093 21713013 43 16081661061882510083 21731228 192 14405182859025085812 21731516 1 18187083948939251492 22079108 93 10087638264881094557 221357 26 14490187215623531455 22646028 28 18333171673728499971 23402539 116 17822297830010415158 23402655 69 13117998894423443326 23419403 2 17338949361428691453 23559900 14 16988020369405082589 23598288 3 17098342995309092324 2637199 183 12541794255604849007 3082319 5 14201113505130655592 465052 167 18116735065423834299 49207404 50 15984823769836028422 5104073 3 16845569841902264946 5161694 15 14490459859851900458 5262128 65 14056726724840379886 5281201 14 13912323460481062346 58807428 26 17630353882026963139 5924683 9 16630515272341758319 7097593 13 17274819181453872240 7970288 3 18187090541725354442 > <PUBCHEM_SHAPE_MULTIPOLES> 370.43 8.79 1.9 1.79 0.4 0.5 0.29 -6.01 2.46 -0.64 -0.76 0.58 -0.01 -0.48 > <PUBCHEM_SHAPE_SELFOVERLAP> 787.486 > <PUBCHEM_SHAPE_VOLUME> 201.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM010620: Benzene, 1,1'-ethylidenebis[3,4-dimethyl-
