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Showing structure for CHEM043214: (1R,6S)- 4,7,7-trimethylbicyclo[4.1.0]hept-3-en-2-one
10057675 -OEChem-10101914583D 25 26 0 1 0 0 0 0 0999 V2000 -0.1360 -2.6257 0.0541 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5479 0.4766 0.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5829 0.9243 -0.8994 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8853 -0.5374 -0.7302 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7781 1.4316 -0.5392 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0780 0.5423 1.5811 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0055 0.7607 0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1274 -1.4479 -0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7543 0.4128 -0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4610 -0.8864 0.1633 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1148 0.9490 0.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9937 1.4383 -1.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4932 -0.9859 -1.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6767 2.2579 0.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2185 1.8652 -1.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5713 -0.2432 2.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0137 0.4526 1.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3806 1.5009 2.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3294 0.6940 -1.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5997 0.0444 0.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2418 1.7692 0.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1938 -1.5840 0.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7823 0.1697 0.7247 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0323 1.7235 1.1115 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5871 1.3865 -0.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 12 1 0 0 0 0 4 8 1 0 0 0 0 4 13 1 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 10 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10057675 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.57 10 -0.14 11 0.14 12 0.1 13 0.1 2 -0.19 22 0.15 3 -0.19 4 -0.1 5 0.23 6 0.09 7 0.09 8 0.56 9 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 3 2 6 7 hydrophobe 7 2 3 4 5 8 9 10 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <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> 8 > <PUBCHEM_CONFORMER_ID> 009977CB00000001 > <PUBCHEM_MMFF94_ENERGY> 27.7839 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 18334296439975050885 12423570 1 12008893254484712455 13024252 1 14996544227425889124 137420 1 8210184952750975349 14993402 34 18335419109860719948 15775835 57 18342737416400579680 16945 1 18122626320932449103 20653085 51 15697459783309387176 21040471 1 18410015472083934572 21922407 69 17772758169278681051 23235685 24 18341607131416445872 241688 4 16247983803453215896 2748010 2 18335703801799505774 29004967 10 18114752520771594225 369184 2 18201994473563321328 5084963 1 18130507422753958828 528862 383 18262792969532239090 528886 8 18336814351614603525 > <PUBCHEM_SHAPE_MULTIPOLES> 220.51 3.34 1.83 1.01 0.52 1.26 -0.25 -1.51 -0.45 0.24 0.1 -0.29 -0.21 -0.07 > <PUBCHEM_SHAPE_SELFOVERLAP> 461.054 > <PUBCHEM_SHAPE_VOLUME> 126.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM043214: (1R,6S)- 4,7,7-trimethylbicyclo[4.1.0]hept-3-en-2-one