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Showing structure for CHEM026179: Guineensine
6442405 -OEChem-10012102503D 61 62 0 0 0 0 0 0 0999 V2000 -5.8364 -2.7357 1.8004 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3570 -4.4023 0.1271 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3961 0.2479 1.5309 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4897 -1.3807 -0.1208 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8168 3.7481 0.9807 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6039 3.8246 0.0482 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1479 4.2240 0.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3232 3.2580 0.6654 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6601 3.4145 -0.8104 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8295 3.2761 -0.3419 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9564 -1.3711 -0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9367 1.9775 -0.4693 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0961 2.7499 0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7126 -1.9989 0.3346 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3825 0.9442 -1.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2448 -1.9985 0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8976 -1.5218 -1.8247 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6283 -0.4767 -0.8263 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7800 1.7052 -0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1370 -0.8470 0.4208 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3506 -2.1904 0.6520 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3485 -1.4491 -1.8025 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0768 -3.1421 -0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5741 -2.8029 -1.5427 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9336 -0.2935 0.5318 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0030 1.2115 0.3732 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6788 0.1666 -0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8383 -4.1373 1.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9291 2.7192 1.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6063 4.3583 1.8684 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8187 3.2684 -0.8713 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4401 4.8689 -0.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9060 4.2117 1.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0418 5.2715 0.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5027 2.2287 1.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0583 3.8438 1.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9590 3.4967 -1.6485 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5998 3.8643 -1.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5538 2.6943 -1.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0097 4.3046 -0.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9766 -0.2990 -0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6526 1.8229 0.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4643 3.2736 1.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6452 -3.0645 0.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7681 -1.9151 1.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6960 1.1428 -1.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2859 -3.0706 0.0125 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3113 -1.8730 1.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1252 -1.5250 -0.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8269 -2.5747 -2.1190 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7979 -1.1042 -2.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0398 -0.9906 -2.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0404 -1.7678 -0.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4114 1.1910 -1.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3502 -0.1372 1.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9534 -1.1609 -2.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3597 -3.5559 -2.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3620 1.7313 1.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3329 -0.3622 -1.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8627 -4.5177 1.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2034 -4.6727 2.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 28 1 0 0 0 0 2 23 1 0 0 0 0 2 28 1 0 0 0 0 3 25 2 0 0 0 0 4 14 1 0 0 0 0 4 25 1 0 0 0 0 4 53 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 8 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 9 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 10 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 12 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 13 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 41 1 0 0 0 0 12 15 2 0 0 0 0 12 42 1 0 0 0 0 13 19 2 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 18 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 20 2 0 0 0 0 18 22 1 0 0 0 0 19 26 1 0 0 0 0 19 54 1 0 0 0 0 20 21 1 0 0 0 0 20 55 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 22 56 1 0 0 0 0 23 24 1 0 0 0 0 24 57 1 0 0 0 0 25 27 1 0 0 0 0 26 27 2 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6442405 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 91 67 3 4 34 61 70 66 31 45 62 19 17 104 10 54 7 94 60 59 56 73 103 63 68 97 84 83 53 49 27 65 30 11 74 40 29 50 80 90 41 109 23 79 107 52 92 2 100 16 43 87 26 88 58 78 71 101 24 48 14 25 76 33 106 20 8 75 39 64 96 5 9 42 51 6 47 36 85 99 35 22 110 111 46 95 82 13 69 44 57 72 77 37 32 15 12 108 86 98 89 102 105 93 81 38 18 55 28 21 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 -0.36 10 0.14 12 -0.29 13 -0.29 14 0.3 15 -0.18 18 0.03 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 -0.15 23 0.08 24 -0.15 25 0.62 26 -0.15 27 -0.14 28 0.56 3 -0.57 4 -0.73 42 0.15 43 0.15 46 0.15 53 0.37 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 3 11 16 17 hydrophobe 5 1 2 21 23 28 rings 6 18 20 21 22 23 24 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 28 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 3 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 2 > <PUBCHEM_CONFORMER_ID> 00624DA500000001 > <PUBCHEM_MMFF94_ENERGY> 39.1079 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.675 > <PUBCHEM_SHAPE_FINGERPRINT> 10169797 241 17987805245187210964 10391435 84 18339625798811004672 11103572 155 18265048025654198238 11135609 99 18412544293347497556 11497681 19 18335703862937253308 117089 54 18336547239045661891 12522641 68 17103106006983452972 12717326 120 18408595977773227064 13008946 267 10303549282061939460 1361 4 18336546143792376936 14178184 131 18272367559847186455 15467298 65 18044647612647086866 15728490 83 18337674217495431857 17492 89 18265612259560578813 20580484 66 18338793396032280706 21133665 82 18198337356709929661 21360442 43 18336264522770973381 229767 8 18337392772056094899 23569914 152 17982980597502980063 24204213 126 18339364180000885951 395649 100 18335983078538905216 42767 24 18201715146275955318 437795 150 18409451366969108838 437795 163 18408606946998439486 45377200 153 18270685239376929566 49967989 163 18338796702492479900 5047190 19 18410299094871477076 6441014 3 18267582605961742331 > <PUBCHEM_SHAPE_MULTIPOLES> 553.64 29.79 6.98 1.39 84.24 1.2 -0.16 -32.79 -1.16 -15.45 1.46 -0.98 -0.94 2.16 > <PUBCHEM_SHAPE_SELFOVERLAP> 1119.354 > <PUBCHEM_SHAPE_VOLUME> 323.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM026179: Guineensine
