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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for T3D3747: Territrem C
71321485 -OEChem-10171914233D 69 73 0 1 0 0 0 0 0999 V2000 0.8072 -1.1999 -0.9198 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3108 -0.8385 -0.6776 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7737 -1.9286 1.1659 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2547 0.5371 2.5411 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0306 -0.1760 1.9198 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4961 -0.3268 3.5797 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5612 -1.6559 -1.3947 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1278 2.7473 0.4381 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6670 0.8169 -0.8164 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3678 0.3366 0.2597 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2995 0.1458 -1.0109 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7154 -1.0717 0.6940 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0360 -1.8336 -0.5033 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4975 -0.5115 -2.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0692 1.4537 -1.4755 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9392 -1.8755 -1.7530 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6794 -0.9723 1.8524 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2902 0.9039 1.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2825 1.4228 0.0593 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7042 -3.3137 -0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5295 2.2554 -0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3567 1.0873 -2.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2527 2.3725 -2.4118 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2257 1.9996 1.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2686 -0.7688 1.3815 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0684 -0.8645 0.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7646 -0.4104 2.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4066 -0.5986 -0.3588 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3438 -0.2728 0.5411 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7197 0.0086 0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2734 1.2550 0.4841 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4920 -0.9664 -0.4402 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8178 -0.6951 -0.7784 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5992 1.5264 0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3713 0.5513 -0.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9193 -2.9023 -1.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0017 3.7626 -0.5558 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1455 -0.6740 -3.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6784 0.1332 -2.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7706 -2.5747 -1.5979 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3673 -2.2617 -2.6077 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9527 -0.1712 2.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7088 -1.8920 2.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6297 1.5103 0.9327 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7047 2.4266 -0.0384 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6600 1.2416 -0.8189 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0358 -3.4107 0.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6056 -3.8995 0.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1794 -3.7844 -1.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1962 3.0942 -0.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1301 0.4551 -3.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0915 0.5604 -1.6475 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8585 1.9861 -2.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0534 1.8845 -3.3726 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8037 3.2944 -2.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2919 2.6794 -1.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8545 -0.4975 0.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1040 -1.5662 2.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6421 2.5933 1.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6259 -0.6694 -1.4194 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6789 2.0226 0.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0161 -1.9213 -0.6399 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0421 0.0280 -1.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6557 -3.5449 -2.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6268 -3.4097 -0.7324 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0821 -2.7866 -2.3549 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4785 4.6717 -0.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5036 3.4616 -1.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9465 3.9766 -0.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 26 1 0 0 0 0 2 11 1 0 0 0 0 2 57 1 0 0 0 0 3 12 1 0 0 0 0 3 58 1 0 0 0 0 4 18 2 0 0 0 0 5 27 1 0 0 0 0 5 29 1 0 0 0 0 6 27 2 0 0 0 0 7 33 1 0 0 0 0 7 36 1 0 0 0 0 8 34 1 0 0 0 0 8 37 1 0 0 0 0 9 35 1 0 0 0 0 9 63 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 16 1 0 0 0 0 13 20 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 15 23 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 25 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 24 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 24 2 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 59 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 28 29 2 0 0 0 0 28 60 1 0 0 0 0 29 30 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 34 1 0 0 0 0 31 61 1 0 0 0 0 32 33 2 0 0 0 0 32 62 1 0 0 0 0 33 35 1 0 0 0 0 34 35 2 0 0 0 0 36 64 1 0 0 0 0 36 65 1 0 0 0 0 36 66 1 0 0 0 0 37 67 1 0 0 0 0 37 68 1 0 0 0 0 37 69 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 71321485 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 71 33 38 53 57 8 50 31 44 34 69 14 32 6 12 47 9 26 36 22 51 65 2 54 56 52 29 10 39 3 23 18 19 49 35 72 61 30 15 55 48 11 13 59 4 37 45 25 16 24 64 42 28 60 58 41 27 5 43 66 68 63 7 46 17 21 70 62 40 20 67 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 39 1 -0.36 10 0.06 11 0.28 12 0.28 13 0.28 15 0.14 17 0.14 18 0.49 2 -0.68 21 -0.29 24 -0.14 25 -0.12 26 0.08 27 0.71 28 -0.15 29 0.05 3 -0.68 30 0.03 31 -0.15 32 -0.15 33 0.08 34 0.08 35 0.08 36 0.28 37 0.28 4 -0.57 5 -0.23 50 0.15 57 0.4 58 0.4 59 0.15 6 -0.57 60 0.15 61 0.15 62 0.15 63 0.45 7 -0.36 8 -0.36 9 -0.53 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 16 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 3 15 22 23 hydrophobe 6 1 12 13 17 25 26 rings 6 10 11 12 13 14 16 rings 6 10 11 15 18 21 24 rings 6 30 31 32 33 34 35 rings 6 5 25 26 27 28 29 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 37 > <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> 6 > <PUBCHEM_CONFORMER_ID> 0440478D00000001 > <PUBCHEM_MMFF94_ENERGY> 165.3855 > <PUBCHEM_FEATURE_SELFOVERLAP> 81.324 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 13912328992752062271 10319926 262 11169908364970058955 10595046 47 18411412913304471431 10906281 52 17749404671022213060 10928967 22 13686016449840332245 12047536 79 14201658880573742100 12107698 1 18114738218873266530 12422481 6 13406786748750946955 12633257 1 15936968664983582216 13150687 139 14835558198434582672 13636023 20 18272926129002667633 13673619 4 12535355575468210586 13782708 43 10879986956972571005 14118638 360 18412542111920140903 14347332 77 13038918706733930627 14528608 73 18342176682618368335 14931854 50 16988296356194265032 14950920 106 8790595984467096555 15082195 135 18340496633299607452 15183329 4 17775291538822517249 15348495 7 11746940893215918341 15352257 5 14476678671994552309 15475509 35 10231761054891159604 15968369 26 17417529090738851511 16096371 109 15936677203559582416 17913733 40 15647050444062480625 1813 80 13686293565520085587 19304144 158 18130495405509642601 1979834 28 14490468656060824842 20511986 3 17895748497049938909 20642791 268 14636287143084865566 21421861 104 12757153515431882926 21641784 216 17418099776033523497 21792934 111 13334726909405056951 21792938 703 13470105428576647405 22122407 14 17822865289210921128 22393880 68 17989208148397203431 23559900 14 17701537308138418991 23569914 152 14616879340867600809 23569914 2 17548643670766682857 24771750 20 16195339727923762881 249057 25 18041261223911416713 25269216 80 18336830909605541079 2748736 6 17530685428758507613 2838139 119 18260553333124166141 312425 54 9511461126369110133 34797466 226 17203323442601306065 394071 54 16877950455266392692 397830 11 12973612153014505285 404807 78 17913766395214696263 4073 2 18409449206991338755 4112364 45 15213880340107554716 42767 28 17846227643399673399 44249763 50 18200859735072959933 44317340 157 18272098149755454315 46194498 28 15626233429084755904 484989 97 16916794053782273718 5104073 3 16081095895631097017 513532 50 18202002132054233348 9896288 288 12978160957736786014 > <PUBCHEM_SHAPE_MULTIPOLES> 708.62 18.52 3.02 2.38 23.4 0.81 -0.95 9.89 8.47 1.98 1.06 -2.3 -0.22 -1.67 > <PUBCHEM_SHAPE_SELFOVERLAP> 1559.498 > <PUBCHEM_SHAPE_VOLUME> 380.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D3747: Territrem C