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Showing structure for T3D3782: Verruculogen
104862 -OEChem-10171914303D 70 75 0 1 0 0 0 0 0999 V2000 -2.7504 -1.1097 1.8112 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9451 -2.9607 1.5689 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1231 2.7362 1.6889 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2137 2.8364 0.2401 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1798 2.1229 -0.7580 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3477 -3.2153 -0.4000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8007 -2.1272 0.0602 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0924 0.1658 -0.0618 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3113 -1.1801 -0.8470 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6320 0.4840 0.0692 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2555 -1.2197 0.4792 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8785 0.9583 0.2925 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.5181 0.1777 -0.4075 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9496 -2.0853 0.4387 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3254 0.0804 0.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3078 -1.2919 0.3427 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0415 1.5493 1.7201 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2083 0.9203 -0.4931 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3297 -1.9868 -0.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6091 0.7044 -1.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3934 -1.6449 -1.7000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4406 -0.5440 -1.6138 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2657 2.8534 2.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6551 -1.7524 0.2846 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4685 -0.6252 0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1357 1.8388 -0.1856 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9120 4.0744 1.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2918 3.0919 3.5455 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2624 -3.0264 0.3305 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8689 -0.7304 0.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3915 2.0527 -1.6423 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6540 -3.1359 0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4452 -2.0012 0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5534 2.3567 -2.2506 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7381 2.5584 -3.7280 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8135 2.5237 -1.4422 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3317 -3.4484 0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8103 1.7551 -0.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8567 0.1596 0.6352 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9544 -2.7235 -0.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1037 1.7406 1.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7376 0.7811 2.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1871 1.0888 -2.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1959 1.5056 -0.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7654 -2.6192 -1.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9938 -1.7420 -2.7150 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1148 -0.7343 -0.7700 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0439 -0.4626 -2.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0244 1.9443 0.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8534 -2.0079 2.1689 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8149 -2.4155 2.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9283 4.2452 1.7202 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3189 4.9776 1.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9749 3.9595 0.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3150 3.1818 3.9255 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2054 2.2731 4.0784 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2566 4.0048 3.8062 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6561 -3.9225 0.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4982 0.1458 -0.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5138 1.9529 -2.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0479 -4.1455 0.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8010 2.4085 -4.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0874 3.5748 -3.9356 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4717 1.8472 -4.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4857 1.6776 -1.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3354 3.4323 -1.7659 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6750 2.6365 -0.3674 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0112 -4.0596 -0.7175 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1063 -3.9218 1.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4214 -3.3619 0.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 50 1 0 0 0 0 2 14 1 0 0 0 0 2 51 1 0 0 0 0 3 4 1 0 0 0 0 3 23 1 0 0 0 0 4 26 1 0 0 0 0 5 18 2 0 0 0 0 6 19 2 0 0 0 0 7 33 1 0 0 0 0 7 37 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 18 1 0 0 0 0 9 13 1 0 0 0 0 9 19 1 0 0 0 0 9 21 1 0 0 0 0 10 15 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 14 1 0 0 0 0 11 19 1 0 0 0 0 12 15 1 0 0 0 0 12 17 1 0 0 0 0 12 38 1 0 0 0 0 13 18 1 0 0 0 0 13 20 1 0 0 0 0 13 39 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 15 16 2 0 0 0 0 16 24 1 0 0 0 0 17 23 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 20 22 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 22 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 27 1 0 0 0 0 23 28 1 0 0 0 0 24 25 2 0 0 0 0 24 29 1 0 0 0 0 25 30 1 0 0 0 0 26 31 1 0 0 0 0 26 49 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 32 2 0 0 0 0 29 58 1 0 0 0 0 30 33 2 0 0 0 0 30 59 1 0 0 0 0 31 34 2 0 0 0 0 31 60 1 0 0 0 0 32 33 1 0 0 0 0 32 61 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 36 67 1 0 0 0 0 37 68 1 0 0 0 0 37 69 1 0 0 0 0 37 70 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 104862 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 7 31 56 14 58 72 3 23 27 64 77 50 90 52 45 36 54 68 57 4 82 92 79 24 22 35 80 78 91 83 32 2 37 69 46 89 26 16 49 70 81 86 59 66 17 42 65 75 43 71 67 51 10 15 11 34 48 39 84 33 1 6 38 29 9 87 60 73 18 61 21 85 13 12 53 19 25 20 40 62 47 74 5 63 30 55 44 88 28 8 76 41 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 37 1 -0.68 10 0.05 11 0.64 12 0.48 13 0.36 14 0.46 15 -0.33 16 -0.18 18 0.57 19 0.57 2 -0.68 21 0.3 23 0.28 25 -0.15 26 0.67 29 -0.15 3 -0.28 30 -0.15 31 -0.29 32 -0.15 33 0.08 34 -0.28 35 0.14 36 0.14 37 0.28 4 -0.28 5 -0.57 50 0.4 51 0.4 58 0.15 59 0.15 6 -0.57 60 0.15 61 0.15 7 -0.36 8 -0.66 9 -0.66 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 15 1 1 acceptor 1 1 donor 1 10 cation 1 2 acceptor 1 2 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 23 27 28 hydrophobe 3 34 35 36 hydrophobe 5 10 15 16 24 25 rings 5 9 13 20 21 22 rings 6 24 25 29 30 32 33 rings 6 8 11 12 14 15 16 rings 6 8 9 11 13 18 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 37 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0001999E00000007 > <PUBCHEM_MMFF94_ENERGY> 119.4061 > <PUBCHEM_FEATURE_SELFOVERLAP> 76.432 > <PUBCHEM_SHAPE_FINGERPRINT> 10258939 38 16664323192667750073 10930396 42 17981286142273162098 1100329 8 18128818530319205673 11093857 51 17900532690257212453 11115154 58 18129931275209977913 11513181 2 17483679996585064222 11578080 2 14636028658941242908 11763715 3 17917436367669726048 12160290 23 17627824953094878105 12166972 35 18335697200677384334 12788726 201 17915482543902463121 131258 43 18202015309256653358 133893 2 17751954421982363652 140371 6 18339089172733057450 14068700 675 18268700637298094562 14114206 34 17912961471035306225 15082195 135 17898560141270555423 15439362 3 17894916269352057364 15444296 8 13734254494441379109 15775530 1 16255619486928617352 15968369 26 17905581635141493193 18365409 1 17767966428902239237 18681886 176 18129644375057569971 20642791 13 18126565622604190162 20775438 99 17551191454177793759 2132832 1 18337955584955632464 22393880 68 17912641599408951311 23536364 44 18125748873989607252 23559900 14 18336536196531730619 27425 322 15864628517631582653 3004659 81 18336255765184742935 3493558 16 18187088377245596092 376196 1 16446161394030609508 46194498 28 17894623755971623447 463206 1 18272641385672610383 469060 322 17754175285162192992 484989 97 18261113011067291419 513532 50 17202480177112065680 57527295 17 18200314463014550701 57527452 28 15913030011755947807 57527585 103 17827112578043281555 6376802 137 17988635242894291810 6669772 16 17841702217334385384 7471813 234 18201711847371650226 > <PUBCHEM_SHAPE_MULTIPOLES> 705.41 11.73 5.02 2.38 2.91 0.94 0.25 -7.59 7.89 -4.51 -1.35 -0.54 3.23 -3.34 > <PUBCHEM_SHAPE_SELFOVERLAP> 1546.419 > <PUBCHEM_SHAPE_VOLUME> 379.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D3782: Verruculogen