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Showing structure for CHEM045146: benzyl [(3aS,4R,6S,6aR)-6-hydroxy-2,2-dimethyltetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]carbamate
21035776 -OEChem-10101916103D 43 45 0 1 0 0 0 0 0999 V2000 2.5556 -1.3463 0.1036 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8183 -0.7322 0.1665 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2391 2.6414 -0.3944 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9069 0.5399 0.1714 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7466 2.4844 0.5549 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3454 0.4616 0.2307 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6606 -0.1387 0.8602 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0305 0.4055 0.5014 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6964 0.9258 0.3572 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8190 1.3187 -0.7184 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3098 1.3403 -0.9801 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8998 -1.8055 -0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1835 -2.9152 0.9393 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0675 -2.3064 -1.4957 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7686 1.2771 0.3396 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1389 1.2645 0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2818 0.3144 0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7740 0.0838 -1.2309 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8519 -0.3387 1.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8363 -0.7996 -1.4228 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9142 -1.2222 0.9547 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4063 -1.4525 -0.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5418 -0.3733 1.9228 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4986 0.9450 1.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7128 1.7864 1.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3816 0.9932 -1.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9374 2.3168 -1.3073 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0576 0.6065 -1.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1915 -0.5179 0.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2089 -3.2874 0.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4842 -3.7492 0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0717 -2.5447 1.9647 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3739 -3.1250 -1.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0927 -2.6423 -1.6825 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8546 -1.5045 -2.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0820 3.1975 -1.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2172 1.7426 1.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1603 2.0531 -0.5023 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3368 0.5849 -2.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4759 -0.1691 2.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2192 -0.9796 -2.4231 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3578 -1.7312 1.8054 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2332 -2.1407 -0.4795 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 12 1 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 3 10 1 0 0 0 0 3 36 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 15 2 0 0 0 0 6 9 1 0 0 0 0 6 15 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 10 11 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 39 1 0 0 0 0 19 21 2 0 0 0 0 19 40 1 0 0 0 0 20 22 2 0 0 0 0 20 41 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 21035776 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 78 37 44 163 53 145 42 147 92 52 188 46 168 64 56 5 132 119 86 175 114 22 101 79 76 20 107 144 98 14 41 10 136 118 108 154 161 9 38 66 83 157 8 180 173 177 50 90 96 141 104 95 40 27 33 113 135 162 82 106 150 3 170 187 138 149 61 6 67 19 31 102 130 183 57 134 109 169 115 125 4 171 185 69 105 189 143 7 128 80 23 155 166 111 164 190 153 2 146 181 91 100 140 110 49 54 99 16 156 172 123 81 117 39 58 18 35 142 126 151 131 133 97 89 62 158 25 72 65 21 48 77 174 94 179 45 24 112 176 70 29 139 51 74 17 63 13 32 148 184 116 84 15 71 120 186 127 55 75 28 36 137 68 178 122 93 167 129 43 73 124 26 121 182 60 30 159 47 85 59 103 87 152 160 12 88 34 165 11 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.56 10 0.28 12 0.56 15 0.78 16 0.42 17 -0.14 18 -0.15 19 -0.15 2 -0.56 20 -0.15 21 -0.15 22 -0.15 29 0.37 3 -0.68 36 0.4 39 0.15 4 -0.43 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.57 6 -0.73 7 0.28 8 0.28 9 0.3 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 5 acceptor 1 6 donor 3 12 13 14 hydrophobe 5 1 2 7 8 12 rings 5 7 8 9 10 11 rings 6 17 18 19 20 21 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 4 > <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> 0140FB0000000001 > <PUBCHEM_MMFF94_ENERGY> 58.7105 > <PUBCHEM_FEATURE_SELFOVERLAP> 51.404 > <PUBCHEM_SHAPE_FINGERPRINT> 10447042 23 18410851079324985973 10595046 47 18411139147356557929 10912923 1 18059863869821682425 11089746 13 11674886606128858010 11595378 159 15195012591715720043 11796584 16 18127689322886091656 12422481 6 16988000484054382887 12596602 18 16630525154776676299 12633257 1 15697708281653701945 13073987 5 18413109468141035249 13150687 139 18197797681606097140 13167823 11 18413108334026640393 13533116 47 18412826901730551601 13544653 18 18411702080351415761 13551218 46 18131915945069403543 13955234 65 18340764940254605712 1420 369 18272090470179868759 14251740 57 18059581256509852910 14528608 73 11963396258313139771 15183329 4 17168413901449025757 15188451 53 16200136743427813525 15348495 7 12175617404189610941 15537594 2 18130506439649605663 15799311 1 17917164878523997239 17492 89 18198345061506036294 17844677 252 18260832579361016453 17857418 61 18201714055443919191 17870717 6 17385722496523170811 1813 80 17989214771786062637 19377110 9 17917713512913467392 193927 3 18410581652042679343 20028762 73 18270957951634504014 20645477 70 18334016094574498848 21623969 137 18409169943500545547 220451 1 18130794494721935105 22061861 79 18113897165624389383 22224240 67 18339633534716465832 22393880 68 17531236211222066177 22950370 63 18272091608668189633 235170 7 17385435510512640935 23522609 53 17985857980151150153 23559900 14 18114184171944328152 239999 70 18260829306658941650 2767999 5 11674871213213833247 2838139 119 9582977726748712955 29717793 49 18408601448870750861 3004659 81 18259701194342710090 312423 11 18270695168397052928 314194 84 18343301509210654921 34797466 226 17023188279564406733 351380 3 17989207079551662173 4259306 186 18409726266593404301 46194498 28 17313947549471217213 465052 167 18131354115426894911 5104073 3 18201435818355709337 5718773 13 18044367237319153762 6025842 7 18336266846833330604 7164475 11 18338801109065725928 7495541 125 17846491539138571256 960060 61 16660649518298205718 > <PUBCHEM_SHAPE_MULTIPOLES> 418.42 16.2 2.59 1.19 18.76 0.5 -0.25 8.09 -1.64 -3.73 -0.04 0.52 0.37 -0.43 > <PUBCHEM_SHAPE_SELFOVERLAP> 887.475 > <PUBCHEM_SHAPE_VOLUME> 235 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM045146: benzyl [(3aS,4R,6S,6aR)-6-hydroxy-2,2-dimethyltetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]carbamate
