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Showing structure for T3D1066: (3Z)-2-Ethyl-3-(nitromethylidene)-3a,4,5,6,7,7a-hexahydro-1H-isoindole
3034404 -OEChem-10171907403D 33 34 0 1 0 0 0 0 0999 V2000 3.3966 -0.5737 -1.0306 O 0 5 0 0 0 0 0 0 0 0 0 0 3.1254 -1.0678 1.0984 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5572 0.8100 0.0326 N 0 0 3 0 0 0 0 0 0 0 0 0 2.7259 -1.0066 -0.0774 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.5468 0.5424 -0.9247 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0163 -0.8510 -0.5200 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0582 0.7136 -0.8020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7150 1.5155 -0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6863 -1.4202 0.7387 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4490 -0.5404 -0.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6409 0.1312 0.4804 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2046 -1.3155 0.6776 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7564 1.5285 0.3955 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4172 -1.4618 -0.3498 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4405 2.9959 0.6128 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2754 0.7194 -1.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1412 -1.5490 -1.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6667 2.4707 -0.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1505 1.6661 0.9232 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5319 0.2066 -1.6528 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3267 1.7733 -0.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3332 -0.8980 1.6382 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3976 -2.4712 0.8637 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7350 0.1818 0.4393 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3288 0.7336 1.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6367 -1.7057 1.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5876 -1.9362 -0.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1715 1.1513 1.3339 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5025 1.5038 -0.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3488 -2.5114 -0.5855 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1435 3.5000 -0.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6758 3.1566 1.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3449 3.5089 0.9614 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 4 2 0 0 0 0 3 8 1 0 0 0 0 3 10 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 16 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 17 1 0 0 0 0 7 11 1 0 0 0 0 7 20 1 0 0 0 0 7 21 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 12 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 14 2 0 0 0 0 11 12 1 0 0 0 0 11 24 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 12 27 1 0 0 0 0 13 15 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 M CHG 2 1 -1 4 1 M END > <PUBCHEM_COMPOUND_CID> 3034404 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 2 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 10 1 -0.52 10 -0.04 13 0.37 14 0.05 2 -0.52 3 -0.84 30 0.15 4 0.84 6 0.14 8 0.37 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 1 anion 1 2 acceptor 1 3 cation 5 3 5 6 8 10 rings 6 5 6 7 9 11 12 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 2 > <PUBCHEM_CONFORMER_ID> 002E4D2400000001 > <PUBCHEM_MMFF94_ENERGY> 48.7553 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.685 > <PUBCHEM_SHAPE_FINGERPRINT> 10130415 120 18335700498953772242 10465860 250 18262504893607526026 10608611 8 18336823182273261357 108231 29 18409169874617428186 10980938 120 18199472249465198321 12032990 46 18341619153014226278 12251169 10 18343310262401678291 124424 183 18261103033214158119 12696612 119 18341045311002383248 12716301 132 17826207637155563769 12932764 1 18260265274078531279 13140716 1 18410853308618747555 13380535 21 18265902551650733525 14648413 74 18338228366396472049 15219456 202 18336825398328491577 15375462 189 18041283175262757603 15490181 7 17765709505149618428 161256 15 18336267962854537620 16945 1 18341607079855603087 17804303 29 18335146379790805999 17841504 4 18410856581293980785 17844478 74 18186806885252494077 20201158 50 18410010992507203063 20511035 2 18337393862919577631 20715346 28 18188484791625797549 21061003 4 18342461400211017311 21130352 189 18411978044542051337 21501502 16 18339358698983636863 21524375 3 17551509277024262720 22721475 48 18408326557725321047 2334 1 18194678396100860543 23559900 14 18040713658356938454 2748010 2 18336539542437640517 53812653 166 18261109621920629123 5493415 88 18408319977787983362 5902787 121 18334852818538851794 7364860 26 18270965772785046500 74978 22 18271806864793910343 81228 2 17839182913861320856 8809292 202 18259991465623790419 > <PUBCHEM_SHAPE_MULTIPOLES> 286.99 5.45 2.28 0.98 0.69 1.4 0.01 -1.22 -0.49 -1.36 -0.47 0.04 -0.07 0.72 > <PUBCHEM_SHAPE_SELFOVERLAP> 591.704 > <PUBCHEM_SHAPE_VOLUME> 166 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D1066: (3Z)-2-Ethyl-3-(nitromethylidene)-3a,4,5,6,7,7a-hexahydro-1H-isoindole