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Showing structure for T3D3743: Fumitremorgin B
628311 -OEChem-03242319593D 68 72 0 1 0 0 0 0 0999 V2000 -1.5455 -1.4088 -1.8386 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2601 -2.2466 1.6924 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4350 -3.0515 0.0165 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9613 2.2626 -0.5132 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9787 -2.0822 0.1045 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8977 0.2126 -0.1218 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2892 -0.9818 -0.5200 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7940 0.4407 0.3296 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8685 -1.2538 -0.4556 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0939 0.2744 -1.2123 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8132 -2.0765 0.3460 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6995 0.9003 0.4503 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4949 0.0216 0.3696 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4817 -1.3513 0.3274 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4540 0.9597 -1.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2635 -1.8653 -0.2619 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9663 1.0316 -0.5487 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6990 -1.2844 -0.3338 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4245 -0.2175 -1.1409 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8269 -1.7992 0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6317 -0.6539 0.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0333 1.3257 1.8498 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2340 1.8198 0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4471 -3.0631 0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0288 -0.7155 0.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1174 2.5745 2.3457 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8435 -3.1374 0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6201 -1.9806 0.1577 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3552 2.3853 -1.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4584 2.9283 3.7656 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8597 3.7638 1.4579 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4619 2.8495 -1.6363 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3930 3.3590 -3.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8291 2.9241 -1.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7193 -0.8640 0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8260 0.0607 -2.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6795 -3.0740 -0.0907 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5280 1.7433 -0.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6262 1.6648 -1.9322 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5582 1.5070 -0.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9161 -1.1976 0.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9293 -2.3024 -0.6609 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4074 0.0277 -0.7297 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5607 -0.5586 -2.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2335 0.5107 2.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5001 -2.3595 -2.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5157 2.4068 0.9323 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1602 1.8621 0.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9830 -2.8963 1.6852 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8553 -3.9739 0.2033 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5896 0.2082 0.2213 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3208 -4.1133 0.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4224 2.4068 -1.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6389 3.4881 4.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6355 2.0334 4.3713 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3653 3.5403 3.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7443 4.4110 1.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6212 3.5572 0.4167 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0244 4.3467 1.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0666 2.7823 -3.6941 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3859 3.2831 -3.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6910 4.4118 -3.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5136 2.2471 -1.5397 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2236 3.9425 -1.1036 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8498 2.6676 0.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5725 -0.3067 1.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5066 -0.2571 -0.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7803 -1.1314 0.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 46 1 0 0 0 0 2 11 1 0 0 0 0 2 49 1 0 0 0 0 3 16 2 0 0 0 0 4 17 2 0 0 0 0 5 28 1 0 0 0 0 5 35 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 17 1 0 0 0 0 7 10 1 0 0 0 0 7 16 1 0 0 0 0 7 18 1 0 0 0 0 8 13 1 0 0 0 0 8 21 1 0 0 0 0 8 23 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 10 36 1 0 0 0 0 11 14 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 12 38 1 0 0 0 0 13 14 2 0 0 0 0 14 20 1 0 0 0 0 15 19 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 18 19 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 21 25 1 0 0 0 0 22 26 2 0 0 0 0 22 45 1 0 0 0 0 23 29 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 27 2 0 0 0 0 24 50 1 0 0 0 0 25 28 2 0 0 0 0 25 51 1 0 0 0 0 26 30 1 0 0 0 0 26 31 1 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 29 32 2 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 35 66 1 0 0 0 0 35 67 1 0 0 0 0 35 68 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 628311 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 13 11 69 68 56 46 66 28 53 51 72 38 67 2 59 64 37 34 71 31 49 54 33 41 70 61 30 40 65 45 50 35 63 47 4 55 19 36 60 24 58 22 52 48 20 1 73 43 12 39 18 44 17 62 9 42 10 14 8 32 26 29 27 21 3 5 7 15 6 16 57 25 23 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 39 1 -0.68 10 0.36 11 0.46 12 0.62 13 -0.33 14 -0.18 16 0.57 17 0.57 18 0.3 2 -0.68 21 -0.15 22 -0.29 23 0.39 24 -0.15 25 -0.15 26 -0.28 27 -0.15 28 0.08 29 -0.29 3 -0.57 30 0.14 31 0.14 32 -0.28 33 0.14 34 0.14 35 0.28 4 -0.57 45 0.15 46 0.4 49 0.4 5 -0.36 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.66 7 -0.66 8 0.05 9 0.64 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5 > <PUBCHEM_PHARMACOPHORE_FEATURES> 15 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 cation 3 26 30 31 hydrophobe 3 32 33 34 hydrophobe 5 7 10 15 18 19 rings 5 8 13 14 20 21 rings 6 20 21 24 25 27 28 rings 6 6 7 9 10 16 17 rings 6 6 9 11 12 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 35 > <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> 1 > <PUBCHEM_CONFORMER_ID> 000996570000000D > <PUBCHEM_MMFF94_ENERGY> 96.4123 > <PUBCHEM_FEATURE_SELFOVERLAP> 76.428 > <PUBCHEM_SHAPE_FINGERPRINT> 10190206 1 18124622979253925620 10258939 38 16737501206429449313 10290309 65 17616827969186962008 11135609 187 18190182472371780660 11578080 2 15286227067439433900 12160290 23 17058674883880188121 12166972 35 18409443657518623588 12293681 160 18056489580173546248 12788726 201 17918003767035536705 133893 2 18041863778122556652 13560911 43 18041272188910318576 140371 6 18341056224651945682 14068700 675 18270669888303470496 14114211 68 18117577320725458557 15082195 135 18409738348769327766 15230672 131 17190917863528567112 15324884 4 16535382523966449851 15439362 3 18042407001528753332 18365409 1 17626947470208039985 18681886 176 18411408519368441362 19319366 153 18340199816783936342 20642791 13 18129381493252240050 22149856 69 18338242665408055395 23522609 53 18199489773992517345 23558518 356 17913506648476645723 23559900 14 18410000057393769594 25147074 1 18271539614707030584 27425 322 16226598732327805053 283562 15 17986387798362339795 3004659 81 18409157805600986307 3380486 145 17176049137098492203 3493558 16 18260551151196234772 350125 39 18335698330000627695 46194498 28 18040428893255821116 463206 1 18058434555960812391 9981440 41 17899416677765803456 > <PUBCHEM_SHAPE_MULTIPOLES> 675.99 12.26 4.59 2.12 0.03 1.82 0.97 -3.94 -5.47 3.59 0.51 -0.5 3.11 -3.23 > <PUBCHEM_SHAPE_SELFOVERLAP> 1470.489 > <PUBCHEM_SHAPE_VOLUME> 369.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D3743: Fumitremorgin B