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Showing structure for CHEM044615: propan-2-yl [(4R,6R)-6-{2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]ethyl}-2,2-dimethyl-1,3-dioxan-4-yl]acetate
56949544 -OEChem-10101915523D 92 96 0 1 0 0 0 0 0999 V2000 -0.7785 -6.2015 0.9846 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2576 -1.0656 -0.8153 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5091 -0.5549 -0.1682 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2988 2.2099 1.4203 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9488 1.3609 -0.6963 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9144 1.2020 -1.7689 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9089 -0.3450 -1.0228 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3200 2.1095 0.3118 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8891 0.3146 -0.8114 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7604 1.0740 0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4157 0.4027 -0.4383 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2362 0.8469 -0.1363 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6536 -1.2897 -1.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5466 -0.3939 -1.4109 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7424 0.7208 -1.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1362 1.4733 0.9199 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6026 -1.3507 -0.4016 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2716 1.9601 -1.8965 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9866 0.3908 -0.7505 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8980 -0.9198 -0.2195 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9936 -2.7848 -1.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9279 -0.7280 -2.4519 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9839 -2.6111 -0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0017 2.2506 -3.2271 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3677 3.1999 -0.9793 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9187 -1.7154 0.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5486 1.6582 0.4208 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1338 1.2540 -0.7933 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9893 -3.6739 -0.9445 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3831 -2.7611 1.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7181 -2.5581 -0.3664 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1099 -1.6443 1.7857 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6729 2.4490 1.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3938 -4.8867 -0.5981 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2124 -3.9739 1.5553 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7086 -3.3297 0.2412 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1004 -2.4158 2.3934 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2070 -5.0367 0.6518 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3586 3.0411 0.5568 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8997 -3.2585 1.6211 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4872 1.2067 1.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1625 3.6668 1.8675 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3548 3.7978 1.7284 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3855 3.2012 -0.3736 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3777 4.7149 1.9697 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4085 4.1183 -0.1324 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4046 4.8751 1.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9802 0.7470 -1.8123 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5178 2.1425 0.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5603 0.6883 1.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1069 1.4518 -0.3941 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2667 -0.0075 0.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4782 1.3161 -1.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6084 -0.0232 -2.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8340 -1.4480 -1.4427 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7615 2.4675 1.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1734 0.8410 1.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2157 1.8865 -2.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0508 -2.9555 -1.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3686 -3.3366 -1.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8039 -3.2063 -0.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3227 -1.2622 -3.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9831 -0.8755 -2.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7323 0.3294 -2.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0522 2.5127 -3.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5272 3.0915 -3.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9620 1.3801 -3.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3993 3.5341 -0.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9387 2.9963 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8148 4.0371 -1.4201 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4533 -3.5728 -1.9227 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3702 -1.9419 1.9238 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5823 -2.6251 -1.4433 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4958 -0.9918 2.4021 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6167 2.0559 1.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7831 2.6799 0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3977 -5.7143 -1.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6805 -4.0910 2.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3311 -3.9859 -0.3600 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2494 -2.3602 3.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6710 -3.8593 2.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5572 4.5444 1.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2100 3.8878 1.6414 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1360 0.3456 0.8487 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5488 1.3587 1.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0608 3.5140 2.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3815 0.9391 2.4841 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5605 3.6828 2.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4570 2.6527 -1.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3747 5.3043 2.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2087 4.2441 -0.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2011 5.5892 1.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 0 0 0 0 2 9 1 0 0 0 0 2 13 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 27 1 0 0 0 0 4 33 1 0 0 0 0 5 27 2 0 0 0 0 6 28 2 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 17 1 0 0 0 0 8 28 1 0 0 0 0 8 39 1 0 0 0 0 8 75 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 48 1 0 0 0 0 10 12 1 0 0 0 0 10 49 1 0 0 0 0 10 50 1 0 0 0 0 11 14 1 0 0 0 0 11 51 1 0 0 0 0 11 52 1 0 0 0 0 12 16 1 0 0 0 0 12 53 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 14 54 1 0 0 0 0 14 55 1 0 0 0 0 15 18 1 0 0 0 0 15 19 2 0 0 0 0 16 27 1 0 0 0 0 16 56 1 0 0 0 0 16 57 1 0 0 0 0 17 20 2 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 18 25 1 0 0 0 0 18 58 1 0 0 0 0 19 20 1 0 0 0 0 19 28 1 0 0 0 0 20 26 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 23 29 2 0 0 0 0 23 30 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 24 67 1 0 0 0 0 25 68 1 0 0 0 0 25 69 1 0 0 0 0 25 70 1 0 0 0 0 26 31 2 0 0 0 0 26 32 1 0 0 0 0 29 34 1 0 0 0 0 29 71 1 0 0 0 0 30 35 2 0 0 0 0 30 72 1 0 0 0 0 31 36 1 0 0 0 0 31 73 1 0 0 0 0 32 37 2 0 0 0 0 32 74 1 0 0 0 0 33 41 1 0 0 0 0 33 42 1 0 0 0 0 33 76 1 0 0 0 0 34 38 2 0 0 0 0 34 77 1 0 0 0 0 35 38 1 0 0 0 0 35 78 1 0 0 0 0 36 40 2 0 0 0 0 36 79 1 0 0 0 0 37 40 1 0 0 0 0 37 80 1 0 0 0 0 39 43 2 0 0 0 0 39 44 1 0 0 0 0 40 81 1 0 0 0 0 41 84 1 0 0 0 0 41 85 1 0 0 0 0 41 87 1 0 0 0 0 42 82 1 0 0 0 0 42 83 1 0 0 0 0 42 86 1 0 0 0 0 43 45 1 0 0 0 0 43 88 1 0 0 0 0 44 46 2 0 0 0 0 44 89 1 0 0 0 0 45 47 2 0 0 0 0 45 90 1 0 0 0 0 46 47 1 0 0 0 0 46 91 1 0 0 0 0 47 92 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 56949544 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 49 28 48 22 39 34 14 36 40 10 42 41 43 38 23 44 19 13 33 9 31 30 17 35 46 2 20 21 16 12 18 4 25 26 47 15 29 45 3 5 32 24 7 6 11 37 27 8 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 54 1 -0.19 12 0.28 13 0.56 14 0.26 15 -0.33 16 0.06 17 -0.2 18 0.18 19 -0.09 2 -0.56 20 -0.05 23 0.05 26 0.05 27 0.66 28 0.72 29 -0.15 3 -0.56 30 -0.15 31 -0.15 32 -0.15 33 0.28 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 0.19 39 0.12 4 -0.43 40 -0.15 43 -0.15 44 -0.15 45 -0.15 46 -0.15 47 -0.15 5 -0.57 6 -0.57 7 0.05 71 0.15 72 0.15 73 0.15 74 0.15 75 0.37 77 0.15 78 0.15 79 0.15 8 -0.55 80 0.15 81 0.15 88 0.15 89 0.15 9 0.28 90 0.15 91 0.15 92 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 14 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 donor 3 13 21 22 hydrophobe 3 18 24 25 hydrophobe 3 33 41 42 hydrophobe 5 7 15 17 19 20 rings 6 2 3 9 10 12 13 rings 6 23 29 30 34 35 38 rings 6 26 31 32 36 37 40 rings 6 39 43 44 45 46 47 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 47 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0364FB2800000001 > <PUBCHEM_MMFF94_ENERGY> 130.3249 > <PUBCHEM_FEATURE_SELFOVERLAP> 71.08 > <PUBCHEM_SHAPE_FINGERPRINT> 10190108 129 18119249467395052615 10439779 11 18192424388848058390 11578080 2 18268143352876412322 14394314 77 18340486759470870533 16112460 7 18335419088560385223 19304671 126 17988938751074725813 21362857 166 10665227064227687137 22311459 1 17831561095231831044 3178227 256 18114744815790754050 4112364 45 18341331107080203693 4516262 110 18410851054642197205 > <PUBCHEM_SHAPE_MULTIPOLES> 920.66 25.78 7.91 2.14 64.86 3.43 -0.35 -36.74 15.05 -11.8 3.71 -0.31 -0.72 -3.42 > <PUBCHEM_SHAPE_SELFOVERLAP> 1972.502 > <PUBCHEM_SHAPE_VOLUME> 513.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM044615: propan-2-yl [(4R,6R)-6-{2-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]ethyl}-2,2-dimethyl-1,3-dioxan-4-yl]acetate
