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Showing structure for CHEM030454: (1alpha,6alpha,7alphaH)-2,4(15)-Copadiene
5316058 -OEChem-03252313163D 37 39 0 1 0 0 0 0 0999 V2000 -0.9019 -1.2167 -0.0636 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3142 0.4361 0.4434 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6938 0.1944 -0.7617 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7349 -0.4026 1.2774 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6803 -0.2667 0.3380 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2136 -2.2459 -0.2739 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5458 -1.5371 -0.5141 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2468 -1.8950 -0.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9205 1.0678 -0.6664 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9606 0.3871 1.6379 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7125 0.6823 -0.2644 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5258 1.1057 0.6537 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8181 1.9598 0.5661 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0742 -0.0017 -0.3715 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3744 1.7324 -1.7341 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3681 1.4662 0.8062 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2478 0.1747 -1.7614 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3388 -0.9550 2.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0010 -0.5533 1.3491 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0048 -2.8903 -1.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2895 -2.9003 0.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3703 -2.2332 -0.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6025 -1.2781 -1.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1260 -1.2672 -0.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3253 -2.2846 -1.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3513 -2.7475 0.4149 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3568 0.3669 2.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4044 0.9765 -1.2766 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4129 1.7027 0.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8779 1.7443 1.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7192 2.5220 0.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9810 2.6407 0.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4068 -0.3831 0.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8333 0.7024 -0.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0594 -0.8341 -1.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8780 1.6644 -2.6966 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2559 2.3627 -1.6742 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 16 1 0 0 0 0 3 9 1 0 0 0 0 3 17 1 0 0 0 0 4 10 1 0 0 0 0 4 18 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 12 1 0 0 0 0 9 15 2 0 0 0 0 10 12 2 0 0 0 0 10 27 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5316058 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 10 10 -0.27 12 -0.15 15 -0.3 27 0.15 29 0.15 3 0.12 36 0.15 37 0.15 4 0.12 9 -0.12 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 3 11 13 14 hydrophobe 7 1 2 3 4 5 6 7 rings 7 1 2 3 4 9 10 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 5 > <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> 00511DDA00000002 > <PUBCHEM_MMFF94_ENERGY> 52.6147 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.75 > <PUBCHEM_SHAPE_FINGERPRINT> 11206711 2 18341043133264183887 12138202 97 18261382313441319375 12173636 292 17988370354875783080 12423570 1 9192012848866168027 12491281 212 18336827494066901133 12932764 1 18260831514272073248 13024252 1 16008744749299971803 13299463 15 18200583804265622935 13380535 21 18341063933943902342 13464514 151 17250606573921839212 13839132 238 17387133065897054277 14614273 12 18339076094151024015 14817 1 13895673345791033971 15219456 202 18043539317177251439 15309172 13 18411149016900643344 15490181 7 18188487948221259099 15534591 1 16988019184109724969 15775835 57 18408328782771503440 16945 1 18124594184779627659 18186145 218 18272938228358167172 18219364 16 18410297977895254000 200 152 17703784859859585751 20510252 161 18057042625836969602 21296965 12 18187644669920567333 21501502 16 18410853244020469810 21524375 3 17534322475683951997 21639500 275 18269828727284856236 23402539 116 17676206896885949259 23419403 2 17323553715947802899 23493267 7 17458631043182364976 23559900 14 18131075935998147636 25 1 18267868281009844916 2748010 2 18413110580268240470 369184 2 13118273815242942136 5084963 1 18340206413842841306 528886 8 18272653411448338738 6333449 129 18410854386423274188 74978 22 18344147007940652608 77492 1 17130701661173857786 81228 2 17977384168077696034 > <PUBCHEM_SHAPE_MULTIPOLES> 308.69 4.86 2.13 1.28 4.1 0.53 -0.06 -1.84 0.45 -0.35 0.42 -0.92 -0.44 0.57 > <PUBCHEM_SHAPE_SELFOVERLAP> 660.733 > <PUBCHEM_SHAPE_VOLUME> 172.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM030454: (1alpha,6alpha,7alphaH)-2,4(15)-Copadiene