Toggle navigation
ContaminantDB
Browse
Browse Contaminants
Browse By Sources
Search
ChemQuery Structure Search
Molecular Weight Search
Text Query
Advanced Search
LC-MS Search
LC-MS/MS Search
GC-MS Search
1D NMR Search
2D NMR Search
Downloads
About
About ContaminantDB
Other Databases
Documentation
Data Sources
Statistics
Wishart Research Group
TMIC Wishart Node
Contact Us
Search
Quantitative metabolomics services for biomarker discovery and validation.
Specializing in ready to use metabolomics kits.
Your source for quantitative metabolomics technologies and bioinformatics.
Showing structure for CHEM024572: Swertiajaponin
3556303 -OEChem-09042102573D 55 58 0 1 0 0 0 0 0999 V2000 3.7563 -0.1744 1.2016 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5213 0.4756 -2.4148 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0030 -0.9724 -2.2057 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5846 -2.1881 0.2565 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0317 1.2672 1.9581 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0347 -2.1855 -0.0341 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4625 2.5512 -0.0127 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3610 -0.4158 -0.0367 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9930 3.4218 -0.0192 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8160 -2.4162 1.1442 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6781 -0.7572 -0.0797 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9113 -0.2571 -1.2529 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4354 -0.2197 -1.1354 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2594 0.3862 -0.0180 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8958 -0.7914 0.2040 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1775 -0.1233 1.3785 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7537 0.1960 -0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6503 1.3022 1.6499 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9077 1.3058 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2196 -1.0935 -0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4760 1.1161 -0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1632 -1.2786 -0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0112 -0.1709 -0.0316 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3931 2.2659 -0.0224 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2285 0.6659 -0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8358 1.9497 -0.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4041 -3.4644 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6565 0.2899 -0.0393 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0745 -0.8986 0.5643 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5957 1.1214 -0.6541 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4233 -1.2535 0.5531 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9445 0.7666 -0.6654 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3584 -0.4209 -0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6156 -1.2928 -1.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7967 0.8089 -1.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4942 1.4554 -0.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9846 -0.7213 0.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3830 -0.7203 2.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1027 1.7289 2.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4995 1.9653 0.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5675 0.3411 -2.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6706 -0.5929 -3.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6203 -2.2849 0.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6413 -2.2524 -0.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3081 2.1815 2.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7760 3.2350 -0.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5158 2.7933 -0.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8152 -3.6306 0.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2015 -4.2149 -0.0437 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8200 -3.6216 -0.9551 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3630 -1.5582 1.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3109 2.0433 -1.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6621 1.4218 -1.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7797 -2.5016 1.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1753 -0.0642 -0.5471 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 16 1 0 0 0 0 2 12 1 0 0 0 0 2 41 1 0 0 0 0 3 13 1 0 0 0 0 3 42 1 0 0 0 0 4 15 1 0 0 0 0 4 43 1 0 0 0 0 5 18 1 0 0 0 0 5 45 1 0 0 0 0 6 20 1 0 0 0 0 6 27 1 0 0 0 0 7 19 1 0 0 0 0 7 46 1 0 0 0 0 8 23 1 0 0 0 0 8 25 1 0 0 0 0 9 24 2 0 0 0 0 10 31 1 0 0 0 0 10 54 1 0 0 0 0 11 33 1 0 0 0 0 11 55 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 14 17 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 16 18 1 0 0 0 0 16 38 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 23 2 0 0 0 0 22 44 1 0 0 0 0 24 26 1 0 0 0 0 25 26 2 0 0 0 0 25 28 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 51 1 0 0 0 0 30 32 2 0 0 0 0 30 52 1 0 0 0 0 31 33 2 0 0 0 0 32 33 1 0 0 0 0 32 53 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3556303 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 5 176 33 199 171 145 144 184 155 17 189 162 173 131 149 99 37 85 175 158 59 88 32 197 138 159 14 111 21 166 120 177 94 153 101 188 163 105 27 45 110 193 208 34 81 135 186 93 148 57 36 151 75 20 192 202 147 161 90 152 26 154 141 207 79 127 63 150 41 190 203 51 122 46 123 9 164 53 89 181 210 42 116 133 24 160 74 86 185 119 71 43 124 169 95 16 137 62 206 72 209 66 125 212 179 157 87 113 102 50 28 8 117 29 91 61 49 200 11 115 96 52 100 38 156 174 168 129 12 82 204 194 167 198 23 136 112 67 180 104 109 54 128 55 143 13 92 98 40 73 132 1 39 69 103 134 211 60 84 6 172 31 130 78 80 108 140 7 76 10 106 195 187 114 4 183 18 205 126 107 139 30 77 65 47 25 165 97 2 70 35 56 170 196 118 3 178 22 68 15 201 19 48 146 142 58 121 191 83 182 64 44 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 45 1 -0.56 10 -0.53 11 -0.53 12 0.28 13 0.28 14 0.42 15 0.28 16 0.28 17 -0.14 18 0.28 19 0.08 2 -0.68 20 0.08 21 0.09 22 -0.15 23 0.08 24 0.47 25 0.05 26 -0.14 27 0.28 28 0.03 29 -0.15 3 -0.68 30 -0.15 31 0.08 32 -0.15 33 0.08 4 -0.68 41 0.4 42 0.4 43 0.4 44 0.15 45 0.4 46 0.45 47 0.15 5 -0.68 51 0.15 52 0.15 53 0.15 54 0.45 55 0.45 6 -0.36 7 -0.53 8 -0.16 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 19 1 1 acceptor 1 10 donor 1 11 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 donor 1 8 acceptor 1 9 acceptor 6 1 12 13 14 15 16 rings 6 17 19 20 21 22 23 rings 6 28 29 30 31 32 33 rings 6 8 21 23 24 25 26 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 33 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 5 > <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> 57 > <PUBCHEM_CONFORMER_ID> 003643CF00000005 > <PUBCHEM_MMFF94_ENERGY> 115.6139 > <PUBCHEM_FEATURE_SELFOVERLAP> 96.484 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18338226154931264392 10050765 1 18050566244482447857 11646440 116 18131636694400163289 11719270 70 18335136471075037515 11963148 33 18334852827298578891 12107698 1 15791447119330016933 12166972 35 17676493856061449221 12236239 1 17748829605071291356 12516196 113 18343018887652009233 12838862 33 18339343233286276439 13140716 1 18267579302529946600 13617811 41 18335143094283633116 13692114 37 18409163350436317131 13782708 43 17917155979114207846 13811026 1 18409443687477692096 13862211 1 18409169887349056717 13914758 101 15574989538351715613 14020679 6 12895057514623969117 14068700 675 18040156210547423965 14294032 229 17898860049884001437 14849402 71 17131263696452850777 15131766 46 14834688475286844960 15183329 4 16370444445169858173 15392192 104 15984821592683287901 15419008 91 18338216224883356461 15927050 60 17763749088670534988 16087824 20 18265332799910259605 17349148 13 17968385558894456628 17909252 39 18056770827580514390 18681886 176 18333736831907197220 19841028 212 17313933114286816930 20028762 73 18343586256557378135 21130935 74 18342457002312667411 21267235 1 18411707591115989101 21344244 181 17560814195080946558 21521721 280 17775001319017838594 21781051 124 18187097177496942019 22149856 69 18340500980270221945 22224240 67 18272361009906171538 22956985 138 17681542637779989962 23516275 137 14117259290052208565 23522609 53 17971787452208929229 23559900 14 18263080076145050177 23569914 152 12184560788931428203 23569917 315 18262805060304086266 24771293 8 18057307587023629896 2747138 104 18412832395310370985 3004659 81 17894915134963712821 3178227 256 18412829118302870169 3383291 50 18410294748723815891 34797466 226 17131833166535287252 4073 2 17967539008520041939 4093350 32 16773798099860543220 4098825 35 16877938301020374805 469060 322 18337968791590347321 484989 97 18189352314526258347 5104073 3 18198059188129205465 58260988 647 16557925416023777070 59682541 52 14129051500573096568 59755656 215 18409450263062572807 > <PUBCHEM_SHAPE_MULTIPOLES> 614.56 20.63 2.62 1.3 19.85 0.24 -0.26 5.21 2.27 0.15 0.28 -2.76 -0.07 1.95 > <PUBCHEM_SHAPE_SELFOVERLAP> 1352.757 > <PUBCHEM_SHAPE_VOLUME> 327.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
Download:
MOL
SDF
3D-SDF
PDB
SMILES
InChI
×
Structure for CHEM024572: Swertiajaponin
