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Showing structure for CHEM022351: Alvimopan
5488548 -OEChem-03112021283D 63 65 0 1 0 0 0 0 0999 V2000 8.0605 -0.2134 0.7379 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9374 -1.1972 1.6539 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8886 -0.4502 -1.2526 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4130 -2.1141 -1.0165 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4609 -1.0161 0.4678 N 0 0 1 0 0 0 0 0 0 0 0 0 -3.8363 -1.9050 -0.5499 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3492 -1.0028 -0.3329 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8587 -1.1178 1.1583 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2100 -0.3300 -1.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4559 -1.7633 1.2457 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8282 -0.9640 -0.9501 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6000 -0.1805 -0.4485 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6824 -2.3899 -0.9092 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8535 0.2284 1.9095 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8687 -1.6028 0.6324 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9911 -0.5797 0.3758 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7633 -0.5837 0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5987 0.9869 -1.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8502 0.6901 1.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3539 -1.2518 0.5712 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9253 0.1804 0.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7605 1.7512 -1.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9238 1.3478 -0.6644 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6073 1.8737 0.6845 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9817 2.7447 -0.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9314 2.0953 1.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1014 -2.6008 -0.5536 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6803 3.8372 -0.7213 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6300 3.1879 0.5491 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0046 4.0588 -0.3430 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2548 -1.7193 -0.9583 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5469 -1.7749 1.7080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0783 0.7218 -0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4341 -0.3590 -2.2316 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1577 -1.7894 2.3020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5028 -2.8082 0.9133 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8113 -1.9651 -1.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1065 -0.3577 -1.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7975 -3.0303 -0.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0934 -2.3134 -1.9238 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4116 -2.9356 -0.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8617 0.6387 2.0171 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4618 0.0957 2.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 0.9804 1.4142 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9962 -1.9514 1.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9994 -2.4959 0.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9423 -0.2770 -0.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7772 -1.4852 0.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7535 1.3656 -1.7725 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7999 0.9929 1.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1764 0.5008 2.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7625 2.6578 -1.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8262 1.9465 -0.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2945 -1.8925 -1.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9513 2.5808 -0.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4313 1.4328 1.7633 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8826 -1.0403 1.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0182 -3.4184 -1.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3001 -2.9988 0.4459 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1935 4.5150 -1.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6605 3.3613 0.8449 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5485 4.9095 -0.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6559 0.1034 -1.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 57 1 0 0 0 0 2 20 2 0 0 0 0 3 31 1 0 0 0 0 3 63 1 0 0 0 0 4 31 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 15 1 0 0 0 0 6 20 1 0 0 0 0 6 27 1 0 0 0 0 6 54 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 16 47 1 0 0 0 0 17 21 1 0 0 0 0 17 48 1 0 0 0 0 18 22 2 0 0 0 0 18 49 1 0 0 0 0 19 24 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 28 1 0 0 0 0 25 55 1 0 0 0 0 26 29 2 0 0 0 0 26 56 1 0 0 0 0 27 31 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 30 2 0 0 0 0 28 60 1 0 0 0 0 29 30 1 0 0 0 0 29 61 1 0 0 0 0 30 62 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5488548 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 29 58 39 20 79 44 73 77 96 26 11 47 65 91 56 36 80 42 90 64 55 43 50 86 70 59 89 41 81 31 53 33 88 45 75 72 38 92 78 8 27 84 34 17 74 76 94 71 32 9 62 61 85 5 13 10 24 95 63 14 49 60 6 83 52 18 66 15 46 51 67 68 30 25 28 69 35 3 40 22 21 19 48 23 87 4 82 54 37 93 7 12 16 2 57 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 39 1 -0.53 10 0.27 11 0.27 12 -0.14 15 0.27 16 0.06 17 -0.15 18 -0.15 19 0.14 2 -0.57 20 0.57 21 0.08 22 -0.15 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 0.36 28 -0.15 29 -0.15 3 -0.65 30 -0.15 31 0.66 4 -0.57 48 0.15 49 0.15 5 -0.81 52 0.15 53 0.15 54 0.37 55 0.15 56 0.15 57 0.45 6 -0.73 60 0.15 61 0.15 62 0.15 63 0.5 7 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 3 3 4 31 anion 6 12 17 18 21 22 23 rings 6 24 25 26 28 29 30 rings 6 5 7 8 9 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 31 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 3 > <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> 6 > <PUBCHEM_CONFORMER_ID> 0053BFA400000001 > <PUBCHEM_MMFF94_ENERGY> 85.8405 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.804 > <PUBCHEM_SHAPE_FINGERPRINT> 10050765 1 18267584607052654990 10087517 78 18408606950507670101 10454371 7 18342462512961423277 10595046 47 18410575071994948598 10670039 82 18409446990418526872 11101153 10 18336833111873958172 12107183 9 17899409789055219850 12107698 1 18341894138316360556 12788726 201 18408315588933203139 13540713 5 18117263766996892371 13911987 19 18261383495222697967 14068700 675 18337387257597753029 14068700 686 18342745108666408407 14556957 393 18335425703200054805 15276724 80 18413952780953777021 15336146 87 18411694422409149832 1577012 14 18260838086089208452 16994733 274 15575258910759394311 17686467 74 18128250275669255723 17980427 23 18187376423269081580 18608769 82 18343863308002500017 20511986 3 17531809022283918153 21049683 271 18115867576872490919 21236236 1 18410295800177951853 249057 25 18113903784342987964 2838139 119 18335704919103308928 3633792 109 17385992962602364235 46194498 28 17561084769551348104 497634 4 17489597753276024995 5104073 3 17822861879370236226 5171179 24 18129373963995644713 563151 74 14996275878001234425 563151 97 18260266304786598323 58083652 198 16370724851559822276 5969126 39 18342172293752518813 6371009 1 18188212108500155948 6677587 24 15800690499791810469 7237137 82 18272373057658675809 7808743 9 18336548205365967360 > <PUBCHEM_SHAPE_MULTIPOLES> 604.53 19.03 3.92 1.43 12.25 3.64 0.23 -0.51 -4.42 -8 -0.76 0.06 -0.16 -1.95 > <PUBCHEM_SHAPE_SELFOVERLAP> 1271.725 > <PUBCHEM_SHAPE_VOLUME> 337.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM022351: Alvimopan
