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Showing structure for CHEM020208: (R)-Butaprost
5311035 -OEChem-10091914443D 69 70 0 1 0 0 0 0 0999 V2000 2.2161 1.7462 1.0498 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0354 -4.7402 -0.6193 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6169 -4.6998 0.0316 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4711 2.2519 0.4753 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0353 2.6390 -1.2880 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3993 2.5135 0.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8706 3.9248 0.7702 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9727 2.4756 1.8707 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9987 4.0175 1.8189 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3086 1.4818 0.1729 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4475 2.4852 -0.6476 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8409 0.0734 0.4503 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8837 3.0404 -1.9589 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4576 -2.9651 -0.1451 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0049 -2.9224 0.3531 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9150 -4.3936 0.1788 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9846 -0.9819 -0.1924 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3156 -1.9202 0.4933 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -5.2691 -0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8453 -1.8833 -0.3567 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4469 -4.3391 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9033 2.9906 -3.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1741 -1.6595 0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0128 -0.5880 -0.3342 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3283 -0.3402 0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1517 0.7567 -0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4606 1.0465 0.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3199 2.0774 -0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4066 3.1817 -0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8786 3.9877 1.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9091 4.7043 0.0069 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9478 1.9956 1.9953 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2976 2.0899 2.6443 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9345 4.4448 1.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7354 4.5247 2.7511 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9072 1.5641 -0.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3181 3.0952 -0.3738 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8511 1.4823 -0.8159 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8523 -0.0758 0.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8930 -0.1021 1.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5681 4.0814 -1.8489 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0061 2.4793 -2.2904 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4777 -2.8347 -1.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0221 -2.7849 1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1822 -4.5040 1.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9227 -0.9657 -1.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5155 1.1008 0.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3856 -1.9317 1.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7273 -5.5859 -1.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -6.1415 0.4810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3066 -0.9287 -0.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0386 -2.1882 -1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4733 3.3960 -4.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7909 3.5810 -2.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2190 1.9612 -3.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9798 -1.3492 1.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7562 -2.5847 0.4128 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2237 -0.8989 -1.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4417 0.3470 -0.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2410 -5.6739 -0.4417 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9119 -1.2680 0.4448 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1182 -0.0466 1.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5599 1.6786 -0.3377 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3704 0.4572 -1.3084 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0442 0.1222 0.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2396 1.4139 1.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9589 4.1782 -0.1424 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7356 2.8433 -1.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2750 3.2276 0.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 47 1 0 0 0 0 2 16 1 0 0 0 0 2 60 1 0 0 0 0 3 21 2 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 28 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 17 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 22 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 14 43 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 15 44 1 0 0 0 0 16 19 1 0 0 0 0 16 45 1 0 0 0 0 17 18 2 0 0 0 0 17 46 1 0 0 0 0 18 48 1 0 0 0 0 19 21 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 23 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 25 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 26 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 27 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 28 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5311035 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 87 9 30 116 104 108 133 130 113 100 92 99 122 40 78 111 128 124 66 103 12 107 53 123 6 72 134 117 106 13 38 114 26 51 118 67 59 132 97 85 48 126 95 82 43 89 19 84 16 29 98 25 121 105 70 63 129 55 4 127 3 115 60 77 20 125 44 42 120 58 73 15 91 131 24 31 86 90 28 83 88 27 94 119 74 62 69 75 34 14 23 109 41 102 8 65 52 93 33 71 61 36 54 76 56 7 49 81 112 79 47 32 110 22 68 96 57 18 10 39 11 2 35 80 37 46 45 5 21 101 50 17 64 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 -0.68 10 0.28 12 0.14 14 0.14 15 0.06 16 0.28 17 -0.29 18 -0.29 19 0.06 2 -0.68 21 0.45 27 0.06 28 0.66 29 0.28 3 -0.57 4 -0.43 46 0.15 47 0.4 48 0.15 5 -0.57 60 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 15.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 22 hydrophobe 1 3 acceptor 1 5 acceptor 3 20 23 24 hydrophobe 3 25 26 27 hydrophobe 4 6 7 8 9 rings 5 14 15 16 19 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 29 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 3 > <PUBCHEM_CONFORMER_ID> 00510A3B00000001 > <PUBCHEM_MMFF94_ENERGY> 48.0439 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.822 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 17619347606739249138 10673678 19 18413388727051472491 10675989 125 18341890753861084841 10864689 126 18340493365066930384 10937287 8 18340203106570908658 11059845 2 17979886588561250408 11135609 127 18269263592121385633 11374522 174 18261688033820010173 11386260 185 18055349133455097727 12107183 9 18192971903459476946 12741549 16 17608653804414269574 13944108 23 18264494992463375452 14223995 32 18269831090213662968 14251764 75 18412539938223492937 14747282 540 18334014973995237092 14937079 2 18266459802594828146 15198563 99 17693937805874370575 15400415 2 18268142231320677377 15419008 91 17749948836186796749 15513586 35 16448977303723300236 155225 6 18334019423238191069 16988056 13 18123467181441054886 19053607 189 18334858371921372965 19304671 126 17561088041821361256 19427546 62 18410572851977307371 20691028 202 18409728508239662173 21033650 10 17541390468083750496 23569914 152 17844833412033587268 23569914 2 16554782135550012048 3534868 343 17486211115934327803 397830 11 18261122834089533723 4760202 70 18271231795830222103 5109719 28 18411426111981435761 5219985 13 18410290358659927927 9849439 229 18338231664867674987 > <PUBCHEM_SHAPE_MULTIPOLES> 567.46 20.95 8.71 1.52 53.69 9.81 -0.84 -41.59 -2.83 -4.1 -0.24 -3.81 -2.33 0.49 > <PUBCHEM_SHAPE_SELFOVERLAP> 1132.577 > <PUBCHEM_SHAPE_VOLUME> 337.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM020208: (R)-Butaprost
