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Showing structure for T3D4088: Lyngbyatoxin A
3979 -OEChem-10201908323D 71 73 0 1 0 0 0 0 0999 V2000 4.7313 -0.3546 0.0939 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2515 -3.6968 0.6506 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2642 1.5107 0.0557 N 0 0 2 0 0 0 0 0 0 0 0 0 -1.6129 -0.4962 1.8615 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6826 -1.4520 -0.1386 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4623 1.4582 0.3825 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2051 0.4817 0.9864 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9688 1.4392 0.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9030 0.7558 -1.0328 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1954 0.5133 1.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8767 1.4472 0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6141 -0.6077 1.8526 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9985 -1.0988 2.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5407 -2.1121 1.1540 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8825 1.5972 -1.8429 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0878 0.1255 -0.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3046 2.3763 -0.4636 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0839 2.3811 -0.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5881 -0.4166 -0.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5403 -1.1723 2.3604 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1530 2.6411 -0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9226 1.6835 1.8486 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6916 -0.1738 -1.6634 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9353 2.5867 0.7636 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8243 -2.7795 1.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5687 0.7418 -2.9032 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1642 2.7804 -2.4842 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2496 -1.4975 -2.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6751 0.8947 2.6266 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6700 -2.7082 -2.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2797 -4.0000 -2.4696 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3009 -2.8484 -1.3931 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1398 0.3628 -1.7206 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9681 -1.5771 3.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6745 -0.2413 2.2885 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7932 -2.8983 0.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6828 1.9960 -1.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8107 -0.7373 0.4071 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1847 0.1851 -0.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8213 3.1318 -1.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5703 -0.7145 2.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5611 3.1341 -1.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6847 -2.0023 3.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2448 2.5912 -0.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8399 3.6172 0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9305 2.6288 -1.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8664 -1.4994 -0.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5746 2.6138 2.3001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6079 -0.1414 -1.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0977 0.5937 -2.3319 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0180 2.4351 0.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5984 2.6156 1.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7283 3.5686 0.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6313 -2.0706 1.8426 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6381 -3.3399 2.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2372 1.3543 -3.5187 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1800 -0.0528 -2.4654 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8370 0.2764 -3.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3039 2.4492 -3.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8407 3.3098 -3.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8177 3.5220 -1.7655 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2439 -1.4492 -2.5516 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9070 1.1977 3.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0749 -0.0528 2.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4242 -3.1939 -0.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4010 -4.6906 -1.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2662 -3.8413 -2.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6418 -4.4727 -3.2232 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5888 -3.1915 -2.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3279 -3.5939 -0.5904 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8990 -1.9350 -0.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 25 1 0 0 0 0 2 65 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 3 24 1 0 0 0 0 4 10 1 0 0 0 0 4 20 1 0 0 0 0 4 41 1 0 0 0 0 5 14 1 0 0 0 0 5 19 1 0 0 0 0 5 47 1 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 10 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 10 2 0 0 0 0 8 17 1 0 0 0 0 9 15 1 0 0 0 0 9 19 1 0 0 0 0 9 33 1 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 12 20 2 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 25 1 0 0 0 0 14 36 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 15 37 1 0 0 0 0 16 23 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 18 2 0 0 0 0 17 40 1 0 0 0 0 18 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 29 2 0 0 0 0 22 48 1 0 0 0 0 23 28 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 28 30 2 0 0 0 0 28 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 30 31 1 0 0 0 0 30 32 1 0 0 0 0 31 66 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 32 69 1 0 0 0 0 32 70 1 0 0 0 0 32 71 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3979 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 130 102 163 174 96 142 145 122 144 140 94 43 108 83 81 95 165 117 38 124 158 149 113 126 112 91 85 107 63 99 69 19 40 90 23 67 2 93 164 44 71 120 76 151 166 139 137 109 80 111 60 58 106 92 27 41 75 168 162 49 29 138 136 87 39 157 86 53 119 79 105 66 155 55 13 170 54 116 64 160 154 134 143 50 25 82 103 77 104 161 123 98 118 101 56 61 128 16 59 28 148 21 22 11 127 52 37 114 68 48 131 147 110 97 156 18 70 78 32 46 125 135 45 36 31 84 3 9 33 171 34 89 150 4 172 35 132 169 20 72 62 47 88 152 146 14 51 7 121 26 24 74 17 15 133 115 42 141 100 12 6 153 5 10 129 73 173 8 57 167 159 65 30 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 36 1 -0.57 10 -0.15 11 0.1 12 -0.18 13 0.18 14 0.3 17 -0.15 18 -0.15 19 0.57 2 -0.68 20 -0.3 22 -0.29 23 0.14 24 0.37 25 0.28 28 -0.29 29 -0.3 3 -0.84 30 -0.28 31 0.14 32 0.14 4 0.03 40 0.15 41 0.27 42 0.15 43 0.15 47 0.37 48 0.15 5 -0.73 6 0.28 62 0.15 63 0.15 64 0.15 65 0.4 8 -0.14 9 0.43 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 14 1 1 acceptor 1 2 acceptor 1 2 donor 1 21 hydrophobe 1 29 hydrophobe 1 3 cation 1 4 cation 1 4 donor 1 5 donor 3 15 26 27 hydrophobe 3 30 31 32 hydrophobe 5 4 7 10 12 20 rings 5 6 16 22 23 28 hydrophobe 6 7 8 10 11 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 32 > <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> 2 > <PUBCHEM_CONFORMER_ID> 00000F8B00000001 > <PUBCHEM_MMFF94_ENERGY> 105.0158 > <PUBCHEM_FEATURE_SELFOVERLAP> 71.18 > <PUBCHEM_SHAPE_FINGERPRINT> 10369192 42 16735832040615409748 10928967 22 18411986853477602383 11796584 16 17703788163074370015 12035759 4 18338223985782836327 13383661 66 17254289332480237275 14289585 56 17536585214916841198 15001296 14 18128814342931079541 15484559 13 15661658250021626069 15664445 248 17623271081228449353 16090146 7 17914605069958253737 17349148 13 17968640714090310976 17909252 39 18196638808185588403 20775530 9 17699554047144785967 21033648 144 17024318633183862020 22393880 68 18272375308121526796 23559900 14 17895482406250222736 238 59 17241585360293897071 340366 18 18194957448779436919 463206 1 18342178808865082878 5081480 168 17024041367101092974 56638632 33 16052964693044652127 574716 61 18187355528501236071 6086070 43 16370988725069385858 633830 44 17676490497507831809 > <PUBCHEM_SHAPE_MULTIPOLES> 631.86 10.42 4.16 2.98 0.6 2.95 -0.43 2.33 -4.06 0.97 -1.53 0.4 0.94 -5.75 > <PUBCHEM_SHAPE_SELFOVERLAP> 1322.038 > <PUBCHEM_SHAPE_VOLUME> 359 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D4088: Lyngbyatoxin A
