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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM021174: Tetrahydrodemethoxycurcumin
9906039 -OEChem-10091915573D 47 48 0 0 0 0 0 0 0999 V2000 1.8845 1.8881 -1.3161 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8190 3.8361 -1.1101 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0611 -2.5879 0.0977 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3922 -3.7476 -0.8759 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9096 -2.6116 0.7916 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3407 2.5046 0.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5532 1.3666 1.5037 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3256 1.7821 0.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8417 3.1263 0.4558 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6652 1.7632 -0.6805 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0037 2.4281 -0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5064 -0.0019 0.8669 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4680 2.9908 -0.2876 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5329 0.5925 -0.2864 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2945 -0.6674 0.7765 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6766 -0.5668 0.3860 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2515 -1.9317 0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4304 -0.5965 -0.9906 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4169 0.7288 0.7721 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6337 -1.8311 -0.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4211 -2.5136 -0.2998 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2332 -1.6777 -0.6267 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2194 -0.3524 1.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1276 -1.5557 0.4366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2871 -2.3652 -1.0793 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1279 2.4956 -0.2605 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4119 3.4733 1.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5177 1.5032 2.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7947 1.4211 2.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7505 0.8814 -0.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4983 1.7937 1.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0750 4.1933 0.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7178 2.7298 1.4683 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4950 1.7448 -1.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2099 2.6982 -0.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3816 -0.2197 1.1603 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6249 -0.0419 0.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7351 -0.7016 -1.8185 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4940 1.6614 1.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5522 -2.2725 -0.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1561 -2.6129 -1.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9117 -0.2447 1.9668 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2922 -3.9879 -1.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0589 -1.3014 -1.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6525 -2.9156 -0.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8184 -2.7338 -1.9623 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4667 -2.3515 1.5454 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 13 2 0 0 0 0 3 17 1 0 0 0 0 3 25 1 0 0 0 0 4 21 1 0 0 0 0 4 43 1 0 0 0 0 5 24 1 0 0 0 0 5 47 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 12 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 14 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 16 20 2 0 0 0 0 16 37 1 0 0 0 0 17 21 2 0 0 0 0 18 22 1 0 0 0 0 18 38 1 0 0 0 0 19 23 2 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 22 24 2 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9906039 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 174 144 47 258 154 53 222 182 66 250 92 36 32 6 73 251 170 59 65 244 41 98 88 26 14 161 177 7 249 160 190 239 145 22 51 29 181 134 153 57 48 241 2 257 94 30 129 151 135 211 159 220 17 254 123 42 180 169 233 90 31 158 149 124 11 157 243 183 137 40 93 138 165 221 191 245 23 62 43 140 252 87 139 230 64 204 132 3 189 226 49 37 131 225 235 112 44 150 242 213 172 259 108 106 141 67 80 186 193 207 126 148 192 185 104 238 246 15 214 162 164 77 143 5 52 196 166 60 168 19 195 171 255 55 237 228 253 76 71 101 198 155 34 218 247 78 109 89 208 128 96 20 12 18 147 232 111 215 187 61 163 223 167 188 21 199 216 99 105 209 85 35 110 79 234 248 28 24 142 184 173 33 229 176 219 133 113 127 146 212 38 84 130 8 201 178 121 240 116 13 68 227 50 197 86 10 118 117 83 115 27 81 256 45 114 9 72 58 224 4 74 231 122 39 200 119 63 120 125 202 56 175 179 69 95 103 152 70 107 54 205 217 91 194 203 236 46 156 100 16 210 75 97 206 25 82 102 136 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 34 1 -0.57 10 0.14 11 0.45 12 -0.14 13 0.45 14 -0.14 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.08 22 -0.15 23 -0.15 24 0.08 25 0.28 3 -0.36 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.53 40 0.15 41 0.15 42 0.15 43 0.45 47 0.45 5 -0.53 6 0.06 7 0.14 8 0.06 9 0.12 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 9 anion 6 12 15 16 17 20 21 rings 6 14 18 19 22 23 24 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 48 > <PUBCHEM_CONFORMER_ID> 0097277700000001 > <PUBCHEM_MMFF94_ENERGY> 63.7345 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.596 > <PUBCHEM_SHAPE_FINGERPRINT> 108634 29 17968098655021068762 11070050 100 17415536960843220216 12107183 9 18269850722693893473 12422481 6 18271815575425514697 12596602 18 17274265083792279321 13150687 139 17680168540793514004 13402501 40 18408319994920360514 13989917 61 18120939666608543499 14251740 57 18411985792546807491 14681488 357 18272381827707782822 14863182 85 18264207075236615892 17909252 39 18341056237757802650 1979834 28 18340483494862449241 20765182 20 18119832419427351139 20775530 9 18341043008847080824 21049683 118 12281951586572546986 21197605 99 18048880985320871595 21344244 181 18055094279102510260 221490 88 18268706104997093224 23379529 103 17623292672208622078 3117164 225 18199477562962866353 3737641 26 18270964544598102896 373842 8 17833269001936327075 445580 102 18338796706538897621 463206 1 18264770033452300609 484989 97 18270119003878898450 5309563 4 18409165515378564425 57091435 65 18412829104980157447 581034 39 16486408923213847687 6287921 2 18273495667283102407 > <PUBCHEM_SHAPE_MULTIPOLES> 485.14 11.95 4.76 1.14 11.08 0.86 -0.03 -7.93 -3.13 -2.44 1.12 0.17 0.13 1.3 > <PUBCHEM_SHAPE_SELFOVERLAP> 1016.802 > <PUBCHEM_SHAPE_VOLUME> 273.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM021174: Tetrahydrodemethoxycurcumin
