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Showing structure for CHEM005401: DIMETHYLBENZYL CARBINYL CROTONATE
16205756 -OEChem-09042104243D 34 34 0 0 0 0 0 0 0999 V2000 1.6157 -1.0342 0.1327 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9279 1.2431 0.3674 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2338 -0.8929 0.4700 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4466 0.0019 -0.5897 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3939 -2.2917 0.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1306 -0.3248 1.8881 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9366 0.1903 -0.4168 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8269 -0.6936 -1.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4213 1.2480 0.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3377 0.1197 0.1218 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2017 -0.5195 -0.8676 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7960 1.4221 0.5117 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6862 0.5383 -0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7282 -0.2240 -0.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6552 0.7390 -0.3304 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0800 0.4781 -0.6951 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2554 -0.4187 -1.5882 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0146 1.0042 -0.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3582 -2.7089 -0.5866 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4272 -2.3096 0.7845 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1826 -2.9819 1.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3229 0.7498 1.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8480 -0.8151 2.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8701 -0.4808 2.3068 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4647 -1.5184 -1.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7393 1.9458 0.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8949 -1.2067 -1.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1734 2.2461 1.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7566 0.6742 0.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9721 -1.2626 -0.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3959 1.7754 -0.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7379 0.8064 0.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3415 1.0374 -1.5986 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2731 -0.5829 -0.8827 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 10 1 0 0 0 0 2 10 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 11 1 0 0 0 0 8 25 1 0 0 0 0 9 12 2 0 0 0 0 9 26 1 0 0 0 0 10 14 1 0 0 0 0 11 13 2 0 0 0 0 11 27 1 0 0 0 0 12 13 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 15 2 0 0 0 0 14 30 1 0 0 0 0 15 16 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 M END > <PUBCHEM_COMPOUND_CID> 16205756 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 20 59 44 58 38 82 19 66 33 62 43 79 45 14 68 64 75 24 31 93 12 70 55 13 37 49 41 27 74 39 63 8 35 71 46 78 76 89 28 56 91 40 32 61 83 65 50 81 48 15 85 94 6 5 18 36 47 17 25 90 10 42 16 88 67 92 96 34 29 4 51 57 95 3 30 21 2 87 54 60 86 22 26 9 53 80 73 72 23 69 77 11 7 84 52 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 -0.43 10 0.71 11 -0.15 12 -0.15 13 -0.15 14 -0.14 15 -0.29 16 0.14 2 -0.57 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 0.28 30 0.15 31 0.15 4 0.14 7 -0.14 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 16 hydrophobe 1 2 acceptor 3 3 5 6 hydrophobe 6 7 8 9 11 12 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00F747BC00000001 > <PUBCHEM_MMFF94_ENERGY> 43.0494 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10922049 32 18407763633457554387 11045977 3 13045951230597817540 12119455 92 17603584123231605970 12186901 62 17704068474189017013 12236239 1 18409446964806829117 12251169 10 11818995175296087907 12346645 44 18335981974178428659 12507557 5 15936415550004349773 12815109 37 10807935955403331380 12916748 109 18411143527990539060 14911166 2 18412546531077380988 14943859 89 17458062677285323762 17834072 8 17132114628099809092 18186145 218 18343007909029824504 187816 3 17632298982040674418 200 152 12823300083086567206 20279233 1 15068624842978978225 20300324 65 18131069350663523157 20325693 3 17489586758207109365 204376 136 17022624177879268034 20645477 56 18114184168208010222 20645477 70 17346047671548952782 20671657 53 14692571048093185058 21033648 29 16298652984580652916 21119208 17 17561362885304386092 21267235 1 18201721799470245231 22094290 60 17632855326450458413 22224240 67 16950288416575009929 22854114 59 15502374517345332816 2297311 6 17346321513851832453 23175994 123 14549017701985251827 23198884 109 18412270545216658908 23402539 116 18342173367151691724 23402655 69 18343018848285127637 23536379 177 17989489598194824276 23559900 14 15769486608813477666 24859131 72 11169908385822461883 25 1 18410572864481686474 26918003 58 11241972585562418997 2916195 48 18272079531130658032 296302 2 16153419520338606965 347723 3 16988849358380572810 366044 4 18259704505989582450 474 4 18114185245649066397 4990 188 17989210334851977604 59755656 520 17967253100251124618 83771 10 11024107637994937938 > <PUBCHEM_SHAPE_MULTIPOLES> 317.53 10.62 1.48 1.09 9.84 0.47 -0.3 -3.85 3.22 -0.56 -0.24 -0.26 0.12 -0.62 > <PUBCHEM_SHAPE_SELFOVERLAP> 647.05 > <PUBCHEM_SHAPE_VOLUME> 183.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM005401: DIMETHYLBENZYL CARBINYL CROTONATE
