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Showing structure for FDB013012 (Liquoric acid)
131751571 -OEChem-03252304173D 79 84 0 1 0 0 0 0 0999 V2000 -3.6123 -1.7009 0.9146 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5090 2.6646 -1.3410 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5752 1.2470 -0.4274 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0179 0.6648 1.1300 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9259 2.2751 -0.0575 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9811 -0.8308 -0.3704 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5662 -0.6844 0.1291 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2787 -0.8951 -1.2570 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6991 0.5479 -0.1409 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2830 0.5864 -0.2665 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7397 0.4993 -0.8280 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8391 -1.9653 -0.2682 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8663 -0.5900 0.5946 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2214 0.4828 -0.6368 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3326 -2.0381 -0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7296 -1.9447 0.4108 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7755 -0.9752 -1.0254 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7921 -0.9597 0.4989 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2463 -1.9482 0.2090 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4163 1.1770 0.4089 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4411 -0.6201 0.7400 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6681 0.4857 0.9996 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7949 1.9459 0.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9593 1.6493 -0.9164 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0225 -1.2307 -1.8827 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6529 -0.3300 1.6454 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5092 1.5230 -1.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9124 -1.2345 -2.7034 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0322 0.8233 0.8209 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7459 0.5143 -1.7426 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9945 1.8401 1.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7731 -1.3188 2.0909 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1468 -1.4450 -0.3570 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6282 0.5286 2.5366 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9114 1.2567 0.6177 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5268 0.8106 0.9118 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9717 1.1704 -1.6701 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1603 -2.9599 -0.6101 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4903 -0.3972 1.6133 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1421 -2.6705 0.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9371 -2.5996 -0.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3383 -2.9315 0.1344 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5629 -1.8485 1.4865 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1801 -1.9272 -1.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3438 -0.1720 -1.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6771 -1.4685 0.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6558 -2.7437 0.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4930 -2.2283 -0.8187 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6235 2.2201 0.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6792 1.3000 1.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9994 2.4492 0.8990 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0499 2.6416 -0.4754 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5226 -0.5089 -2.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5641 -2.2045 -2.0704 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0352 -1.3401 -2.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0519 -0.9914 2.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6721 -0.4376 2.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3485 0.6995 1.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9908 2.3438 -1.6302 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8306 -1.2434 -2.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3453 -0.5045 -3.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2925 -2.2221 -2.9877 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8736 0.8391 1.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7181 0.9880 -1.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0584 1.0266 -2.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8573 -0.5072 -2.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4536 2.8333 1.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6438 1.5790 2.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3333 -0.7812 2.9385 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4050 -2.3489 2.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8563 -1.3615 2.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8515 -2.4992 -0.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9366 -1.0719 -1.3617 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2348 -1.4187 -0.2215 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7235 0.0556 2.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4799 0.0061 2.9876 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6472 1.5618 2.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 2.1395 -0.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8363 1.1511 0.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 18 1 0 0 0 0 2 24 2 0 0 0 0 3 29 1 0 0 0 0 3 78 1 0 0 0 0 4 35 1 0 0 0 0 4 79 1 0 0 0 0 5 35 2 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 16 1 0 0 0 0 6 25 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 26 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 24 1 0 0 0 0 9 36 1 0 0 0 0 10 13 1 0 0 0 0 10 23 1 0 0 0 0 10 30 1 0 0 0 0 11 14 1 0 0 0 0 11 20 1 0 0 0 0 11 37 1 0 0 0 0 12 15 1 0 0 0 0 12 38 1 0 0 0 0 13 19 1 0 0 0 0 13 21 1 0 0 0 0 13 39 1 0 0 0 0 14 27 2 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 19 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 22 1 0 0 0 0 18 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 22 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 29 1 0 0 0 0 21 32 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 22 35 1 0 0 0 0 23 31 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 24 27 1 0 0 0 0 25 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 28 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 31 1 0 0 0 0 29 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 30 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 33 72 1 0 0 0 0 33 73 1 0 0 0 0 33 74 1 0 0 0 0 34 75 1 0 0 0 0 34 76 1 0 0 0 0 34 77 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131751571 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 4 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.56 11 0.14 12 0.28 14 -0.28 18 0.28 2 -0.57 22 0.06 24 0.49 27 -0.14 29 0.28 3 -0.68 35 0.66 4 -0.65 5 -0.57 59 0.15 7 0.14 78 0.4 79 0.5 9 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 21 32 33 hydrophobe 3 4 5 35 anion 6 10 13 21 23 29 31 rings 6 6 7 9 14 24 27 rings 6 6 9 10 13 16 19 rings 6 7 8 11 12 14 15 rings 8 1 8 11 12 17 18 20 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 35 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 9 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 5 > <PUBCHEM_CONFORMER_ID> 07DA5E9300000001 > <PUBCHEM_MMFF94_ENERGY> 178.8425 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.429 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18408327683302262465 10906281 52 18114757005134143718 11578080 2 13325478894995688721 11991303 11 14261057831205983580 12236239 1 18131067147287414518 12422481 6 18410572864370832340 12596602 18 18059855090470478210 12616971 3 18341889706020679670 12633257 1 18260832634789097599 12788726 201 17561372751023860808 13140716 1 18117000089931898612 13224815 77 18341890818201002998 13782708 43 15791728611433920299 14347332 77 12035446147137540635 14394314 77 18411702092994289977 14840074 17 18408039632783414598 14849402 71 18189622807367130012 14856354 85 18188501266973081007 14955137 171 17967822647400893436 15131766 46 16301227031780342501 15142383 8 17531241717080268989 15183329 4 18342735225893080856 15238133 3 18187375315225443820 15788980 27 18410851075182960486 15840311 113 18273217491131535841 16110190 28 18334015007715651414 17349148 13 17530684307945642334 17980427 23 18201434813502205717 1813 80 16588020217401089150 20511986 3 18131057238766064867 21033648 29 16806149060085183421 21130935 74 18410853274428496482 21859007 373 17970622987943236077 22122407 14 17274827994663487184 23522609 53 18189920702251694388 23559900 14 18113892823449278828 23569914 2 15910189908522645592 23569943 247 18191298278562763354 24771293 8 18267574888375152720 27425 322 14907308959618266250 34797466 226 16988569068777893132 350125 39 18408603652347209644 3633792 109 18337372904360174063 3680242 22 18259705596995424784 392239 28 18261383451855709122 4073 2 18187930633586846482 4093350 32 17632301138209488702 5028188 123 18130793417160099628 5104073 3 18335979865180863842 57724786 102 17968663847106141524 6086070 43 17774706641322579641 7226269 152 18131915944826661073 7495541 125 14345794972245040054 > <PUBCHEM_SHAPE_MULTIPOLES> 690.94 15.86 2.31 1.85 2.28 0.21 -0.04 3.38 5.73 0.26 -0.24 -0.58 -0.12 -1.28 > <PUBCHEM_SHAPE_SELFOVERLAP> 1506.547 > <PUBCHEM_SHAPE_VOLUME> 369.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB013012 (Liquoric acid)
