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Showing structure for CHEM024015: 5beta,19-Epoxy-19-methoxycucurbita-6,23(E)-diene-3beta,25-diol
157009821 -OEChem-03242318173D 85 89 0 1 0 0 0 0 0999 V2000 -4.2910 0.6416 0.0441 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1921 2.7351 -0.1484 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8469 -1.1703 -1.5559 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3369 -2.4666 0.6849 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9202 0.6290 -0.4961 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2873 0.5566 0.9405 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2168 0.9704 0.8976 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0447 1.2361 -0.2556 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5103 -0.8102 -0.4485 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6869 -0.5784 0.5364 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0109 0.9695 -1.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5126 0.8810 0.0876 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4928 0.6742 -1.5721 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2767 1.4072 -0.6432 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1108 1.0912 2.1332 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7328 -1.7519 0.5712 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5736 1.1014 1.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9443 -1.3586 -1.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0130 0.4627 2.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1540 -0.2213 1.9179 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4434 -0.9991 0.9958 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9123 2.7949 -0.3075 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1208 -2.1923 -0.8714 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6059 1.6376 -0.6577 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.8996 -2.5394 -1.7205 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1556 -2.9862 1.3138 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0224 -1.3268 1.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9595 1.5940 0.0814 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7747 1.0615 -2.0680 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4268 3.4257 -0.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4747 0.1950 0.2756 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6536 -0.2358 -0.2007 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2329 -1.6249 -0.0427 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4571 -2.2526 -1.4204 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5482 -1.5504 0.7364 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2418 2.0580 1.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8240 -1.5454 -0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1183 2.0408 -1.9317 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3677 0.4831 -2.6284 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6635 -0.1902 -0.0997 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6735 -0.4004 -1.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9857 1.1322 -2.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5753 1.4553 -1.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0102 0.4767 3.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8022 2.1070 2.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0088 2.0656 1.9042 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1490 0.3133 2.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0543 -1.6791 -2.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4217 -0.5864 -2.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6758 0.7133 3.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7150 -0.4939 2.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4560 -1.3177 1.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2189 -1.4879 0.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2038 -1.4370 1.7632 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4121 3.2945 0.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1226 3.1436 -0.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3466 3.1918 -1.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7822 -3.0663 -0.8239 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3724 2.7020 -0.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2179 -2.8129 -2.7341 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3752 -3.4098 -1.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0379 -2.7977 2.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8251 -3.8490 1.2178 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1757 -3.2827 0.9281 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4800 -0.4381 0.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7692 -2.1290 1.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8340 -1.1057 2.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6869 2.1824 -0.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9110 2.0925 1.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7900 -0.0334 -2.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7099 1.4099 -2.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9803 1.4008 -2.7342 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1037 -1.5219 -2.4254 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1992 2.9772 0.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2771 4.4585 0.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7500 3.4375 -1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8615 -0.4882 0.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2655 0.4662 -0.7657 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5103 -2.3480 -1.9655 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1488 -1.6624 -2.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8622 -3.2670 -1.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9780 -2.5494 0.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2903 -0.9254 0.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3853 -1.1438 1.7417 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7452 -3.3457 0.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 2 30 1 0 0 0 0 3 23 1 0 0 0 0 3 73 1 0 0 0 0 4 33 1 0 0 0 0 4 85 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 21 1 0 0 0 0 7 19 1 0 0 0 0 7 36 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 9 37 1 0 0 0 0 10 16 1 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 17 1 0 0 0 0 12 24 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 43 1 0 0 0 0 15 17 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 23 1 0 0 0 0 16 26 1 0 0 0 0 16 27 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 25 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 20 2 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 25 1 0 0 0 0 23 58 1 0 0 0 0 24 28 1 0 0 0 0 24 29 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 31 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 29 70 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 30 74 1 0 0 0 0 30 75 1 0 0 0 0 30 76 1 0 0 0 0 31 32 2 0 0 0 0 31 77 1 0 0 0 0 32 33 1 0 0 0 0 32 78 1 0 0 0 0 33 34 1 0 0 0 0 33 35 1 0 0 0 0 34 79 1 0 0 0 0 34 80 1 0 0 0 0 34 81 1 0 0 0 0 35 82 1 0 0 0 0 35 83 1 0 0 0 0 35 84 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 157009821 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 6 5 3 4 1 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 -0.56 10 0.42 14 0.56 19 -0.29 2 -0.56 20 -0.29 23 0.28 28 0.14 3 -0.68 30 0.28 31 -0.29 32 -0.29 33 0.42 4 -0.68 50 0.15 51 0.15 7 0.14 73 0.4 77 0.15 78 0.15 85 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 1 acceptor 1 2 acceptor 1 29 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 3 16 26 27 hydrophobe 3 33 34 35 hydrophobe 5 6 8 12 15 17 rings 6 5 6 7 8 11 13 rings 6 9 10 16 18 23 25 rings 8 1 5 7 9 10 14 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 35 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 9 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> -1 > <PUBCHEM_CONFORMER_ID> 095BC79D00000002 > <PUBCHEM_MMFF94_ENERGY> 155.307 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.109 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 14908180872217572090 10076449 9 13334748955340272985 10369192 42 11097862869369922024 10906281 52 12468902179475380263 11578080 2 17986414234324058757 117089 54 17826245273923038939 11796584 16 18200309923524236668 12166972 35 18409452505599867128 12422481 6 17346604037185607902 12633257 1 16629140947352658691 12788726 201 18334845144313248849 13583140 156 17846490439679768549 1361 4 18266742566293452942 13690498 29 18335696122340016532 13782708 43 18343302600042820142 14118638 360 18339646745714543308 14347332 77 18413388756440996996 14400156 350 17106202202094787621 15082195 135 17024326313012505852 15183329 4 17022619754927837210 15326921 28 16699794262877696977 15352257 5 18411418410941893914 15439362 3 17835800790630764637 15788980 27 18411700997993263956 16994733 274 9439111045554437302 17349148 13 17241317105459034721 18393751 57 17119150561422979281 19958102 18 17530964688043536618 200 152 17677887010888273561 2026 5 18412826850740589974 20567600 247 18410570691729589586 21033648 29 13686313360628720090 21344244 181 17676774274718967306 21682296 61 18408889521049044834 21781055 127 17700406980420942689 21792934 111 15553901983082835560 21814621 53 18271799100026199152 21987440 362 17396704185874237412 23522609 53 17913518953447906969 23559900 14 18116990194881363857 23569914 152 17538807370523241447 23569943 247 18410852127619676090 24771293 8 12175608595828982554 249057 3 18335420106298855557 2838139 119 11242239758688761910 3383291 50 18186518834961137066 3886686 26 16551743811470813814 392239 28 16845298284020390410 394071 54 11312059859855093714 397830 11 17845637245275270480 4015057 19 17822301231535505272 474113 269 17632569449042735831 504579 68 17894903023160952892 5080951 261 16128360598180347301 5104073 3 16271362049290540978 513202 73 18412262839428131997 531348 171 18411981325749249057 57527293 21 17845095258735791781 6009941 240 18269835324766417216 6081469 158 18201712999293363103 6086070 43 18059276700305332537 6523845 18 14635166593995266552 6608658 132 12829478238918552670 70251023 43 18120929766455107893 7970288 3 18120093046453971563 9896288 288 18188780418879107705 > <PUBCHEM_SHAPE_MULTIPOLES> 696.81 18.14 3.14 1.93 33.17 0.05 0.02 -14.62 -0.84 -1.52 -0.46 -0.91 -0.28 -0.08 > <PUBCHEM_SHAPE_SELFOVERLAP> 1480.534 > <PUBCHEM_SHAPE_VOLUME> 385 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM024015: 5beta,19-Epoxy-19-methoxycucurbita-6,23(E)-diene-3beta,25-diol
