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Showing structure for T3D3744: Fumitremorgin C
14105029 -OEChem-10171914233D 53 57 0 1 0 0 0 0 0999 V2000 -3.3982 1.4889 1.1381 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3222 -2.9571 -0.8016 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1250 -1.1989 0.6879 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7593 0.4455 -0.1719 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1300 -1.8084 0.0776 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7130 0.9094 0.8310 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5465 -0.5719 -1.2522 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9438 -0.6005 0.0702 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6973 1.4192 0.1935 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0411 -0.8939 1.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1376 -0.6099 -1.8892 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0233 0.5455 0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7751 -2.8988 0.7861 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9386 -1.9108 -0.6224 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2009 -2.4099 0.9942 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8974 -0.2234 -0.9002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6100 0.7287 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2360 -0.6472 -0.6971 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8527 2.6456 -0.6551 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7258 0.0785 0.3962 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0866 -1.5757 -1.3297 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5909 3.9256 -0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0270 -0.0841 0.8851 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3897 -1.7469 -0.8491 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8506 -1.0118 0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7711 5.1108 -1.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0719 4.2697 1.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5394 -0.4183 1.8068 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2777 -0.3717 -2.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3500 -0.4480 -0.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8697 1.6597 1.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9695 -0.3603 0.8641 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7315 -0.6172 2.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1047 0.1223 -2.7069 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0810 -1.5858 -2.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2509 -3.0308 1.7386 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7140 -3.8290 0.2141 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6716 -2.8461 1.8794 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8141 -2.6610 0.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7830 1.5481 1.6113 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2170 2.4717 -1.6683 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7418 -2.1565 -2.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3276 0.5157 1.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0445 -2.4642 -1.3379 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1590 4.8130 -2.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4787 5.8218 -0.7970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1850 5.6195 -1.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8397 4.8714 0.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8172 4.8628 1.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1853 3.4136 1.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5384 0.6522 1.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5759 -0.6947 2.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9517 -0.6510 2.7012 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 14 2 0 0 0 0 3 25 1 0 0 0 0 3 28 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 17 1 0 0 0 0 6 20 1 0 0 0 0 6 40 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 30 1 0 0 0 0 9 17 1 0 0 0 0 9 19 1 0 0 0 0 9 31 1 0 0 0 0 10 15 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 16 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 19 41 1 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 21 42 1 0 0 0 0 22 26 1 0 0 0 0 22 27 1 0 0 0 0 23 25 2 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 14105029 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 4 10 12 11 3 9 8 1 6 5 2 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 30 1 -0.57 11 0.18 12 0.57 13 0.3 14 0.57 16 -0.18 17 -0.33 19 -0.29 2 -0.57 20 -0.15 21 -0.15 22 -0.28 23 -0.15 24 -0.15 25 0.08 26 0.14 27 0.14 28 0.28 3 -0.36 4 -0.66 40 0.27 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.66 6 0.03 7 0.36 8 0.36 9 0.62 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 6 cation 1 6 donor 3 22 26 27 hydrophobe 5 5 8 10 13 15 rings 5 6 16 17 18 20 rings 6 18 20 21 23 24 25 rings 6 4 5 7 8 12 14 rings 6 4 7 9 11 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 28 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 3 > <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> 00D739C500000004 > <PUBCHEM_MMFF94_ENERGY> 84.5653 > <PUBCHEM_FEATURE_SELFOVERLAP> 56.155 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18131342034565067442 10074138 170 18192712250489163761 10930396 42 18124000573392193768 11578080 2 17532918605884103157 11963148 33 16971112346504373967 12035758 1 18339655425954127665 12422481 6 18129928105165957104 12553582 1 18341897449641044870 12633257 1 17632016458733721738 12714826 92 17894340086467220679 12788726 201 18261969478710408252 13140716 1 18412832377882789337 13383668 362 17840301452458209763 13540713 4 17915177906815614230 13540713 5 17697887222045471167 14178342 30 18190459355796187398 14347424 109 17905352937488353467 14790565 3 17476077303186479600 14856354 85 18410858793909682974 14955137 171 18054238896903813784 15042514 8 18337959991238533317 15163728 17 10591501519481666523 15230672 131 17399246253153875086 17980427 23 17489024976484857621 1813 80 18336272330899600805 19315092 285 16734641201246533760 200 152 15502374509056364598 20600515 1 18269009630183538205 20739085 24 18197498634994719224 21033648 29 17203062815343161083 21304303 282 17683218297478689645 21637258 2 17458058304634739075 21796203 349 17902551324801988386 22122407 14 15913325762860754025 22182313 1 17702944700601956412 22393880 68 11097855215854244794 23366157 5 17830180460677155021 23559900 14 18190738842302928939 3380486 145 17845919788807761877 3418910 222 18334015009045882868 4409770 3 18116423748792993437 5104073 3 18129940058397629834 6086070 43 18189596376976595311 7097593 13 18125722541766388391 79837 15 17763748689417911424 90316 7 18337680723954446053 > <PUBCHEM_SHAPE_MULTIPOLES> 543.68 10.93 4.71 1.43 10.43 7.86 -0.09 -10.47 6.16 -3.7 -0.61 0.63 -0.06 0.93 > <PUBCHEM_SHAPE_SELFOVERLAP> 1198.205 > <PUBCHEM_SHAPE_VOLUME> 293 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D3744: Fumitremorgin C