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Showing structure for CHEM029412: Trametenolic acid B
12309443 -OEChem-03242322173D 81 84 0 1 0 0 0 0 0999 V2000 7.7726 0.7895 0.2118 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2470 2.7362 -1.0241 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3839 2.5582 1.2337 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8697 0.2015 0.0771 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0187 -0.9704 0.6781 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4785 0.5231 -0.3768 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2915 -0.1676 0.5648 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4252 -0.8575 0.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2777 -0.7647 0.0551 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9977 0.3674 0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8743 -2.1800 0.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3094 1.5221 0.6065 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3367 -1.7064 0.4038 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1948 1.6582 0.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8451 -0.7267 -0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1670 -2.1529 -0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6011 -2.0151 -0.5287 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1513 1.7453 0.2980 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8519 0.2540 -1.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0659 -1.0001 2.2362 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4596 0.5313 -0.1206 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3897 0.5949 0.5055 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6484 1.8396 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4228 0.7567 -1.9057 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4665 -1.9076 0.6873 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3315 -0.9042 -1.5668 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8284 0.0121 0.3587 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3563 2.0283 0.1304 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0089 0.7009 -0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3194 0.1825 0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0705 -0.8149 -0.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3767 -1.2867 0.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6330 -1.5470 -1.5535 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3661 0.0599 1.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1326 -0.8365 1.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6845 -3.0758 0.8509 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6874 -2.4556 -0.7954 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4579 1.6030 1.6899 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8191 2.3900 0.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9083 -2.0227 -0.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8013 -2.1664 1.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6491 2.2398 1.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2785 2.2675 -0.6227 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1957 -2.6972 0.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6196 -2.7851 -0.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1387 -2.9295 -0.2598 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5967 -1.9831 -1.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9949 1.7002 1.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6900 2.6804 -0.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1594 0.2487 -1.9008 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3756 -0.5929 -1.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3266 1.1666 -1.8585 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6119 -1.8897 2.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5964 -0.1331 2.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9129 -1.0421 2.7220 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4227 0.3591 -1.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3060 0.5416 1.5984 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8446 2.0320 -1.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0527 2.7166 0.5529 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9330 -0.0660 -2.4366 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8542 1.6631 -2.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4036 0.8998 -2.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2324 -2.8778 0.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5596 -1.8305 0.7217 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1085 -1.9183 1.7228 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4074 -1.1166 -1.5989 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8369 -1.7449 -2.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1832 -0.0142 -2.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9027 -1.0673 0.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9123 0.1569 1.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8606 1.0132 -0.7299 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9339 0.5981 -1.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9880 1.7803 -0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1872 3.7009 -0.8565 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6760 0.6753 1.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6599 -0.7092 1.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1778 -1.1807 -0.4786 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3075 -2.3388 0.5543 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7179 -2.6283 -1.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2786 -1.2758 -2.3952 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5971 -1.3643 -1.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 71 1 0 0 0 0 2 28 1 0 0 0 0 2 74 1 0 0 0 0 3 28 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 4 19 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 20 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 18 1 0 0 0 0 6 24 1 0 0 0 0 7 13 1 0 0 0 0 7 21 1 0 0 0 0 7 34 1 0 0 0 0 8 10 2 0 0 0 0 8 16 1 0 0 0 0 9 15 1 0 0 0 0 9 17 1 0 0 0 0 9 35 1 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 22 1 0 0 0 0 15 25 1 0 0 0 0 15 26 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 23 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 27 1 0 0 0 0 21 28 1 0 0 0 0 21 56 1 0 0 0 0 22 23 1 0 0 0 0 22 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 24 62 1 0 0 0 0 25 63 1 0 0 0 0 25 64 1 0 0 0 0 25 65 1 0 0 0 0 26 66 1 0 0 0 0 26 67 1 0 0 0 0 26 68 1 0 0 0 0 27 29 1 0 0 0 0 27 69 1 0 0 0 0 27 70 1 0 0 0 0 29 30 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 30 31 2 0 0 0 0 30 75 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 32 76 1 0 0 0 0 32 77 1 0 0 0 0 32 78 1 0 0 0 0 33 79 1 0 0 0 0 33 80 1 0 0 0 0 33 81 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 12309443 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 7 6 8 3 5 4 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.68 10 -0.28 14 0.14 16 0.14 2 -0.65 21 0.06 22 0.28 28 0.66 29 0.14 3 -0.57 30 -0.29 31 -0.28 32 0.14 33 0.14 5 0.14 6 0.14 71 0.4 74 0.5 75 0.15 8 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 3 15 25 26 hydrophobe 3 2 3 28 anion 3 31 32 33 hydrophobe 4 21 27 29 30 hydrophobe 5 4 5 7 11 13 rings 6 4 5 8 10 12 14 rings 6 6 8 9 10 16 17 rings 6 6 9 15 18 22 23 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 33 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 7 > <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> 1 > <PUBCHEM_CONFORMER_ID> 00BBD3C300000001 > <PUBCHEM_MMFF94_ENERGY> 116.6706 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.048 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18186518830839787632 10050765 1 18122062001686118691 10299344 5 17918275368467729823 10595046 47 18343021051940674881 11135926 11 18187361031288369203 11578080 2 16772086262902665178 11991303 11 17095811026811383691 12107698 1 18202562891290075153 12166972 35 18334579035880742828 12236239 1 17418097585636546642 13692114 37 18335134323602095458 13811026 1 18409449201962544475 13914758 101 12901543525347804527 14068700 675 18343865528933387961 14251764 18 18272370884357595135 15142383 8 14129058115086203398 15183329 4 18411706465285905418 15849732 13 17967250923314369055 16087824 20 18410011002331416669 18335252 98 18413109477010394923 18608769 82 18410854395751920891 18681886 176 18411411826698682433 19611394 137 17823432659502446083 21150785 3 17988644116666034979 21267235 1 18272092673260610879 21781051 124 17823152249182096619 22149856 69 17560529404473404531 23522609 53 17986139425126412769 23559900 14 18340482369533759176 23569917 315 18338521837249372458 23569943 247 17551244969428252630 249057 3 17313107487958702031 25019877 29 18273500074489345791 3178227 256 14764631945620508663 335352 9 18409454683343289926 34797466 226 17418096520822358252 350125 39 18408886230555327057 3552219 110 17774731922312370529 3633792 109 18260263019732280541 4073 2 18114186384126876954 4258327 124 17386867151724007588 4325135 7 18341893004919553367 484989 97 18188498007810347787 5104073 3 18334581226941032458 59755656 215 18334013878197450091 6004065 56 18341611546790818192 > <PUBCHEM_SHAPE_MULTIPOLES> 661.52 22.16 2.4 1.26 26.56 0.4 0.15 -4.56 3.32 -0.14 -0.13 -0.14 -0.11 -0.33 > <PUBCHEM_SHAPE_SELFOVERLAP> 1386.339 > <PUBCHEM_SHAPE_VOLUME> 372.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM029412: Trametenolic acid B
