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Showing structure for CHEM045368: α-ethyl-p-methoxybenzyl alcohol
92218 -OEChem-10101916203D 26 26 0 1 0 0 0 0 0999 V2000 2.5959 1.3493 1.1792 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3138 -0.0329 -0.3255 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2883 0.5259 0.0447 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0560 -0.8051 0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8077 0.3786 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1263 0.8940 -1.1560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1040 -0.2756 0.9579 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8084 -1.7642 -0.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2586 0.7555 -1.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2809 -0.4143 0.8664 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9623 0.1013 -0.2361 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9709 -0.7124 0.7433 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6736 1.0547 -0.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1299 -0.5871 0.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8068 -1.2966 1.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6599 1.4057 -1.9525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6162 -0.6765 1.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7687 -2.1035 -0.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4422 -2.6504 -0.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0473 -1.2932 -1.9228 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7840 1.1591 -2.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7653 -0.9316 1.6875 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5605 1.4707 1.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8604 -0.1739 1.6907 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6446 -1.7553 0.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0400 -0.7281 0.5075 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 23 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 13 1 0 0 0 0 4 8 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 9 1 0 0 0 0 6 16 1 0 0 0 0 7 10 2 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 11 2 0 0 0 0 9 21 1 0 0 0 0 10 11 1 0 0 0 0 10 22 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 92218 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 10 6 4 7 11 5 9 3 8 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.68 10 -0.15 11 0.08 12 0.28 16 0.15 17 0.15 2 -0.36 21 0.15 22 0.15 23 0.4 3 0.42 5 -0.14 6 -0.15 7 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 1 donor 1 2 acceptor 1 8 hydrophobe 6 5 6 7 9 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 12 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 0001683A00000001 > <PUBCHEM_MMFF94_ENERGY> 34.2055 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.371 > <PUBCHEM_SHAPE_FINGERPRINT> 10130415 120 16343983602409209339 10353120 184 17095242518715749247 10465860 71 17168442487986606702 11206711 2 16660355961863185679 11769659 78 18273490187137038831 12032990 46 17603591841625401579 12932764 1 17775562056873347508 13296908 3 18186798080411190759 13538477 17 16128363922068133284 13760787 19 17346317158622898343 14252887 29 18187372059719289635 14993402 34 14779554482260660071 15219456 202 18409439276609764268 15310529 11 17703784829731582409 15775835 57 14620789397203968630 16945 1 17094957736619599129 19026448 4 18413386536364891529 19026448 5 17632576076271951881 20201158 50 18335140843641505298 20645476 183 16343134869648232004 20645477 70 18201429247250931391 20715346 28 18335128795915134541 21293036 1 16588033419455466270 23402539 116 17240756277240355294 23552423 10 15720783598588079554 2748010 2 17170375339544860855 369184 2 17846211167920729021 449060 23 18113338626402037783 5084963 1 18113338578788054348 7364860 26 17823995630060843668 > <PUBCHEM_SHAPE_MULTIPOLES> 235.22 5.74 1.29 1.2 2.35 0.18 0.03 -2 0.5 0.17 0.2 -1.17 -0.09 0.79 > <PUBCHEM_SHAPE_SELFOVERLAP> 476.706 > <PUBCHEM_SHAPE_VOLUME> 138.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM045368: α-ethyl-p-methoxybenzyl alcohol