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Showing structure for CHEM031703: Gambiriin B3
73822598 -OEChem-03242322463D 67 72 0 1 0 0 0 0 0999 V2000 1.6885 0.8964 0.5127 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0640 0.5149 0.2093 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1053 -2.4731 -2.2086 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2127 -2.1583 0.3067 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0988 1.0080 -0.9479 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2252 3.7256 -0.1707 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6935 -3.9488 2.9216 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9299 -5.8764 1.3465 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7677 1.6423 -1.1359 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5168 5.1962 1.2861 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0801 1.7094 1.6251 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2067 -0.9948 -0.9601 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7552 0.2750 -0.2542 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7459 -0.7482 -0.8049 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5351 0.3222 0.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6279 -1.0362 -1.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2823 1.3097 -1.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3234 -1.4369 -1.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7976 -1.7856 -1.6071 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6672 -2.2988 -0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1045 -1.4162 -0.9090 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8229 0.0656 -0.1665 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1415 0.0939 -0.6416 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7343 0.7432 0.3911 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1434 2.3445 -0.5747 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4641 0.5276 -0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4707 -2.5316 1.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2868 -3.2665 -1.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5181 2.1390 -0.4578 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5663 3.5080 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8935 -3.7323 1.5915 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7098 -4.4669 -0.5603 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5234 0.8927 -0.8687 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6210 0.5602 1.3476 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5131 -4.7000 0.8008 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3157 3.0972 0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3639 4.4663 0.5594 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7400 1.2904 -0.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8375 0.9582 1.9024 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7386 4.2608 0.6763 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8969 1.3231 1.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4757 -0.9795 -2.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5537 0.0120 0.4519 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4563 1.8026 -1.7777 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8720 0.8178 -2.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8683 -1.5210 -2.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6252 -2.8654 -1.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9510 -1.7174 -1.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0217 0.6375 -1.5906 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8801 1.5809 1.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9907 -1.7848 1.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4466 -3.0995 -2.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8433 -2.5513 -2.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2185 -3.1027 0.0751 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1911 -5.2123 -1.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4006 0.8641 -1.9488 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8137 0.2713 2.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3874 2.9382 0.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9218 5.3759 0.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9469 0.9770 2.9834 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0552 1.0403 -0.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0087 4.5806 0.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2515 -3.1729 3.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3351 -6.4222 0.6509 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4775 1.5585 -2.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4406 4.8919 1.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0043 1.6704 2.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 15 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 3 18 1 0 0 0 0 3 53 1 0 0 0 0 4 21 1 0 0 0 0 4 54 1 0 0 0 0 5 29 1 0 0 0 0 5 61 1 0 0 0 0 6 30 1 0 0 0 0 6 62 1 0 0 0 0 7 31 1 0 0 0 0 7 63 1 0 0 0 0 8 35 1 0 0 0 0 8 64 1 0 0 0 0 9 38 1 0 0 0 0 9 65 1 0 0 0 0 10 40 1 0 0 0 0 10 66 1 0 0 0 0 11 41 1 0 0 0 0 11 67 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 20 1 0 0 0 0 12 42 1 0 0 0 0 13 17 1 0 0 0 0 13 43 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 24 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 16 22 1 0 0 0 0 17 25 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 27 2 0 0 0 0 20 28 1 0 0 0 0 21 23 1 0 0 0 0 21 48 1 0 0 0 0 22 24 2 0 0 0 0 23 26 1 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 25 29 2 0 0 0 0 25 30 1 0 0 0 0 26 33 2 0 0 0 0 26 34 1 0 0 0 0 27 31 1 0 0 0 0 27 51 1 0 0 0 0 28 32 2 0 0 0 0 28 52 1 0 0 0 0 29 36 1 0 0 0 0 30 37 2 0 0 0 0 31 35 2 0 0 0 0 32 35 1 0 0 0 0 32 55 1 0 0 0 0 33 38 1 0 0 0 0 33 56 1 0 0 0 0 34 39 2 0 0 0 0 34 57 1 0 0 0 0 36 40 2 0 0 0 0 36 58 1 0 0 0 0 37 40 1 0 0 0 0 37 59 1 0 0 0 0 38 41 2 0 0 0 0 39 41 1 0 0 0 0 39 60 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 73822598 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 99 56 48 8 136 212 82 152 131 157 189 174 92 195 23 197 63 160 59 75 201 104 153 117 183 211 200 16 37 202 73 101 81 128 90 185 166 173 113 182 30 146 91 196 164 98 142 132 191 178 149 156 106 133 66 148 154 111 140 209 135 172 10 40 69 139 119 94 77 215 165 181 97 116 208 55 210 27 134 214 171 204 145 122 161 107 31 190 162 206 33 109 38 84 93 184 19 112 95 144 65 193 110 155 20 115 103 108 120 105 26 192 194 80 35 205 180 170 207 32 143 213 123 15 70 163 64 102 71 168 203 138 72 158 85 25 4 169 96 49 39 141 61 87 86 118 187 83 78 42 126 18 24 67 7 151 124 198 14 188 114 167 12 177 62 51 127 199 58 54 43 50 44 21 79 175 186 130 41 11 36 53 179 68 22 100 159 150 57 47 17 121 125 137 13 89 45 52 76 34 129 176 88 9 147 6 29 5 60 74 28 2 3 46 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 59 1 -0.36 10 -0.53 11 -0.53 12 0.29 13 0.28 14 -0.14 15 0.08 16 -0.14 17 0.14 18 0.08 19 0.14 2 -0.36 20 -0.14 21 0.28 22 0.08 23 0.42 24 -0.15 25 -0.14 26 -0.14 27 -0.15 28 -0.15 29 0.08 3 -0.53 30 0.08 31 0.08 32 -0.15 33 -0.15 34 -0.15 35 0.08 36 -0.15 37 -0.15 38 0.08 39 -0.15 4 -0.68 40 0.08 41 0.08 5 -0.53 50 0.15 51 0.15 52 0.15 53 0.45 54 0.4 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.53 60 0.15 61 0.45 62 0.45 63 0.45 64 0.45 65 0.45 66 0.45 67 0.45 7 -0.53 8 -0.53 9 -0.53 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 18 1 1 acceptor 1 10 donor 1 11 donor 1 2 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 donor 1 6 donor 1 7 donor 1 8 donor 1 9 donor 5 1 12 13 14 15 rings 6 14 15 16 18 22 24 rings 6 2 16 19 21 22 23 rings 6 20 27 28 31 32 35 rings 6 25 29 30 36 37 40 rings 6 26 33 34 38 39 41 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 41 > <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> 994 > <PUBCHEM_CONFORMER_ID> 0466718600000001 > <PUBCHEM_MMFF94_ENERGY> 123.9387 > <PUBCHEM_FEATURE_SELFOVERLAP> 91.499 > <PUBCHEM_SHAPE_FINGERPRINT> 10050765 1 18412545427493034007 10411042 1 17979357456959465918 10554248 39 18200020756350731575 10675989 125 18343304803741403216 10721379 63 18339649949590749854 11093857 5 17751662058578555026 11135926 11 18410283739899183756 11297750 10 17970905553551106348 11505856 67 11592605800226492658 13008946 282 18342727495042529256 13540713 5 18130210641036701615 13726171 33 17916597564983770059 14150023 79 18408041827569614328 14347424 109 18336549296783168771 14395042 70 18410853248911290200 14565420 104 18410013277577348272 15131766 46 18269261508783439285 15276724 80 18341050727684975557 15347590 135 18122918791653608067 15347591 1 18411132533876912815 15351339 4 17846785126161161720 15927050 60 18339360893396369126 20505436 4 18200876278801460686 20771845 65 18121497960706230298 21033648 29 18191024719648290804 21344244 78 18196076756238495698 21424621 283 18124593335104337120 21639891 77 17612582328867105478 21781055 127 16414368771227901315 21987483 16 18335711564019194099 23522609 53 17560819701698290641 244849 19 17896058618835807611 3411729 13 18412827997047679294 376196 1 17700411666193033484 4058900 60 18265329697782101150 4073 2 18336833099627054459 4144715 1 18041006094744582425 4516262 110 18409442622395043693 5385378 56 18409449193615670572 6058803 2 18128796690263215479 6695519 79 18122934145560389234 6697151 62 17756396315234597359 6703917 75 17901957662112056204 9896288 288 17978511162974852382 9962374 69 18339350865196138407 > <PUBCHEM_SHAPE_MULTIPOLES> 779.2 20.88 7.05 1.66 44.76 3.04 0.54 -21.8 5 -20.23 3.17 0.6 1.31 -1.62 > <PUBCHEM_SHAPE_SELFOVERLAP> 1752.889 > <PUBCHEM_SHAPE_VOLUME> 407.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM031703: Gambiriin B3
