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Showing structure for FDB018806 (Strictinin)
13917511 -OEChem-03252300383D 67 71 0 1 0 0 0 0 0999 V2000 1.7471 2.1613 0.0592 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5929 -0.5032 -0.8619 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8937 -0.5655 -2.2059 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1203 2.9492 -2.7484 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7537 1.2928 -0.8581 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0572 1.4256 1.3257 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2909 0.3115 -2.2227 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2622 2.3559 1.1092 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0188 -0.3278 2.5070 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4979 -1.9438 1.4984 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0770 -0.0511 -0.9888 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6799 -5.1690 -0.5999 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8245 -4.5471 1.0289 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8357 2.5314 -0.5397 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2677 4.2041 1.0042 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3282 -2.9017 -0.6832 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9662 0.2872 1.7261 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6873 -2.2277 0.6016 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1945 0.6852 -1.0336 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0748 0.5988 -2.2839 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0640 0.9096 0.2121 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9542 1.8515 -2.3791 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6565 2.1816 -1.0504 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2793 0.9310 1.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8324 -0.4777 -1.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6280 -1.5188 -0.7511 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7147 -1.1665 0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4954 1.4832 0.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0751 0.6487 1.7796 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0985 0.2337 0.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3192 1.1125 1.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2799 -2.8552 -0.9773 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4459 -2.2136 0.6656 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5892 0.5143 0.3639 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2882 0.7402 -0.1981 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7122 2.4396 1.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0210 -3.8692 -0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1023 -3.5500 0.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6806 2.0642 0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8931 2.9119 0.7903 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7692 0.8634 1.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4381 -0.7458 -0.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4807 -1.6690 -0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8118 -0.0597 1.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6676 -1.3259 0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4721 1.5517 -1.1428 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4476 0.4983 -3.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8154 0.1169 0.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7035 1.7156 -3.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0504 3.2038 -1.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2571 -0.0855 1.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7640 1.5846 2.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3024 -1.3303 -2.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6239 3.2357 -1.9634 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4395 -3.0994 -1.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1021 3.0978 1.9711 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8837 1.8510 1.4509 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5172 -1.0387 -0.7016 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8711 -2.7867 1.8095 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5974 -0.8423 -1.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9075 -5.1979 -1.1903 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4429 -5.4014 0.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2488 1.8080 -1.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6013 4.6398 1.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1453 -3.4085 -0.5341 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8858 1.1988 2.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4254 -1.8158 1.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 23 1 0 0 0 0 2 19 1 0 0 0 0 2 25 1 0 0 0 0 3 20 1 0 0 0 0 3 53 1 0 0 0 0 4 22 1 0 0 0 0 4 54 1 0 0 0 0 5 23 1 0 0 0 0 5 28 1 0 0 0 0 6 24 1 0 0 0 0 6 29 1 0 0 0 0 7 25 2 0 0 0 0 8 28 2 0 0 0 0 9 29 2 0 0 0 0 10 33 1 0 0 0 0 10 59 1 0 0 0 0 11 35 1 0 0 0 0 11 60 1 0 0 0 0 12 37 1 0 0 0 0 12 61 1 0 0 0 0 13 38 1 0 0 0 0 13 62 1 0 0 0 0 14 39 1 0 0 0 0 14 63 1 0 0 0 0 15 40 1 0 0 0 0 15 64 1 0 0 0 0 16 43 1 0 0 0 0 16 65 1 0 0 0 0 17 44 1 0 0 0 0 17 66 1 0 0 0 0 18 45 1 0 0 0 0 18 67 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 21 24 1 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 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 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 32 2 0 0 0 0 27 30 1 0 0 0 0 27 33 2 0 0 0 0 28 34 1 0 0 0 0 29 31 1 0 0 0 0 30 31 1 0 0 0 0 30 35 2 0 0 0 0 31 36 2 0 0 0 0 32 37 1 0 0 0 0 32 55 1 0 0 0 0 33 38 1 0 0 0 0 34 41 2 0 0 0 0 34 42 1 0 0 0 0 35 39 1 0 0 0 0 36 40 1 0 0 0 0 36 56 1 0 0 0 0 37 38 2 0 0 0 0 39 40 2 0 0 0 0 41 44 1 0 0 0 0 41 57 1 0 0 0 0 42 43 2 0 0 0 0 42 58 1 0 0 0 0 43 45 1 0 0 0 0 44 45 2 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 13917511 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 18 114 3 39 102 20 92 91 75 71 5 70 67 65 8 89 9 120 106 13 60 40 30 131 36 24 144 66 138 10 43 42 77 137 100 35 87 88 85 115 139 31 44 68 50 81 132 142 52 119 103 4 56 128 127 6 116 69 95 136 62 96 61 83 112 48 21 135 59 84 99 58 90 11 64 32 78 98 17 38 54 47 15 53 143 113 125 94 133 130 110 140 101 49 27 123 121 74 134 12 80 111 129 14 86 72 93 117 76 34 97 7 82 126 23 73 25 57 19 122 51 22 28 41 124 108 16 79 107 118 104 33 29 55 26 141 37 46 105 45 2 63 109 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 58 1 -0.56 10 -0.53 11 -0.53 12 -0.53 13 -0.53 14 -0.53 15 -0.53 16 -0.53 17 -0.53 18 -0.53 19 0.28 2 -0.43 20 0.28 21 0.28 22 0.28 23 0.56 24 0.28 25 0.63 26 0.09 28 0.63 29 0.63 3 -0.68 31 0.09 32 -0.15 33 0.08 34 0.09 35 0.08 36 -0.15 37 0.08 38 0.08 39 0.08 4 -0.68 40 0.08 41 -0.15 42 -0.15 43 0.08 44 0.08 45 0.08 5 -0.43 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 58 0.15 59 0.45 6 -0.43 60 0.45 61 0.45 62 0.45 63 0.45 64 0.45 65 0.45 66 0.45 67 0.45 7 -0.57 8 -0.57 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 21 1 1 acceptor 1 10 donor 1 11 donor 1 12 donor 1 13 donor 1 14 donor 1 15 donor 1 16 donor 1 17 donor 1 18 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 6 1 19 20 21 22 23 rings 6 26 27 32 33 37 38 rings 6 30 31 35 36 39 40 rings 6 34 41 42 43 44 45 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 45 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 5 > <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> 998 > <PUBCHEM_CONFORMER_ID> 00D45D4700000001 > <PUBCHEM_MMFF94_ENERGY> 152.5326 > <PUBCHEM_FEATURE_SELFOVERLAP> 106.629 > <PUBCHEM_SHAPE_FINGERPRINT> 10305334 12 18408040688966197559 10319926 262 18342749528355872654 10675989 125 17409103400529365353 11059845 2 18410015394659193333 11331351 85 18040437659912703260 11621639 254 9727048998287971482 11672396 43 17895203255024944539 12107183 9 18335423439319772396 12128747 34 17846499197692578216 12202916 173 17703222923893668277 12422481 6 18341616988703864468 12788726 201 17974304415176790071 13782708 43 17531512245155681986 13811026 1 18131350786785035805 15021287 119 17822297906835030029 15064981 113 18337954476833504861 15183329 4 15213019341452631664 15439362 3 17908145378894539473 15484559 13 14249049832969500097 15776043 110 18187085035518453290 16067689 68 18335973208683135986 18603816 31 18261387832849010354 18608769 82 10665240249750482752 21033648 29 15410078242929835315 21814621 53 18271236209933067280 21987440 362 17756146691994102861 23522609 53 17823443598447402980 23569943 247 17096624579378617546 3117164 225 18412827988657990428 3504750 166 18339639065796138167 354706 109 18129363961370168466 3886686 26 18339933601483598174 4874694 18 18201146681832399778 513202 73 18265622159649704635 563151 248 18113904836108971273 6009941 240 18413105048334493616 6086070 43 15769474500825812832 77296 10 18341896333223971352 9555976 147 18201451284722930384 9961470 85 18198633129110678622 > <PUBCHEM_SHAPE_MULTIPOLES> 820.43 20.81 4.71 2 40.54 4.23 0.7 3.95 -8.11 -7.69 -0.13 0.25 -0.86 -0.56 > <PUBCHEM_SHAPE_SELFOVERLAP> 1830.721 > <PUBCHEM_SHAPE_VOLUME> 426.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB018806 (Strictinin)
