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Showing structure for FDB000232 (Sanguisorbic acid dilactone)
15934028 -OEChem-03242317343D 44 48 0 0 0 0 0 0 0999 V2000 -1.4018 2.1446 0.8301 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7072 -2.6005 -0.2588 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9707 -0.3254 1.6776 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5013 -4.1602 0.3057 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8209 -3.0146 1.2672 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6092 3.7040 0.2667 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7520 1.9900 1.5620 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9362 2.5442 -0.7037 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8711 -2.4253 -0.9948 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3796 0.7539 2.5157 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2577 1.5388 0.6384 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0855 -0.3837 -3.1921 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0755 0.4773 -3.8742 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4773 -0.6263 0.4341 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6315 0.1705 0.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3070 -0.0458 0.9201 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5256 -2.0011 0.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8015 -0.4099 -0.3503 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5833 1.5452 0.3370 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8044 -0.8489 1.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4321 -2.8165 0.5075 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2446 1.4210 1.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7371 -2.2316 0.9935 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6765 2.3607 0.0629 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9124 0.3934 -0.6322 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8636 -1.8765 -0.5679 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8453 1.7760 -0.4244 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9188 0.0731 0.7526 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1191 0.6106 1.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6387 -0.0805 -0.5949 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5874 0.3158 -1.5377 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0677 1.0066 0.2422 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8018 0.8593 -1.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3104 0.1617 -2.9572 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8328 -0.0424 -1.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3546 -4.5517 0.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5207 -2.4578 1.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5041 4.0645 0.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7059 -0.4979 -0.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6589 3.4615 -0.8585 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5455 1.1700 -1.8492 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2648 1.1454 2.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7871 1.7540 -0.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9085 -0.4839 -4.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 22 1 0 0 0 0 2 17 1 0 0 0 0 2 26 1 0 0 0 0 3 20 1 0 0 0 0 3 28 1 0 0 0 0 4 21 1 0 0 0 0 4 36 1 0 0 0 0 5 23 1 0 0 0 0 5 37 1 0 0 0 0 6 24 1 0 0 0 0 6 38 1 0 0 0 0 7 22 2 0 0 0 0 8 27 1 0 0 0 0 8 40 1 0 0 0 0 9 26 2 0 0 0 0 10 29 1 0 0 0 0 10 42 1 0 0 0 0 11 32 1 0 0 0 0 11 43 1 0 0 0 0 12 34 1 0 0 0 0 12 44 1 0 0 0 0 13 34 2 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 16 22 1 0 0 0 0 17 21 2 0 0 0 0 18 25 2 0 0 0 0 18 26 1 0 0 0 0 19 24 1 0 0 0 0 20 23 2 0 0 0 0 21 23 1 0 0 0 0 24 27 2 0 0 0 0 25 27 1 0 0 0 0 25 35 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 29 32 2 0 0 0 0 30 31 1 0 0 0 0 30 39 1 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 32 33 1 0 0 0 0 33 41 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 15934028 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 6 8 4 9 7 5 3 2 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 42 1 -0.23 10 -0.53 11 -0.53 12 -0.65 13 -0.57 16 0.09 17 0.08 18 0.09 19 0.08 2 -0.23 20 0.08 21 0.08 22 0.63 23 0.08 24 0.08 25 -0.15 26 0.63 27 0.08 28 0.08 29 0.08 3 -0.17 30 -0.15 31 0.09 32 0.08 33 -0.15 34 0.63 35 0.15 36 0.45 37 0.45 38 0.45 39 0.15 4 -0.53 40 0.45 41 0.15 42 0.45 43 0.45 44 0.5 5 -0.53 6 -0.53 7 -0.57 8 -0.53 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 17 1 10 donor 1 11 donor 1 12 acceptor 1 13 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 donor 1 7 acceptor 1 8 donor 1 9 acceptor 3 12 13 34 anion 6 1 14 15 16 19 22 rings 6 14 16 17 20 21 23 rings 6 15 18 19 24 25 27 rings 6 2 14 15 17 18 26 rings 6 28 29 30 31 32 33 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 34 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <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> 994 > <PUBCHEM_CONFORMER_ID> 00F3224C00000006 > <PUBCHEM_MMFF94_ENERGY> 135.7564 > <PUBCHEM_FEATURE_SELFOVERLAP> 86.487 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 17617087449082626195 10498660 4 18413388717891825529 11582403 64 17128696281462868394 11640471 11 17531823453637140326 11828532 37 17905324388303042815 12236239 1 17822562885284968576 12422481 6 17096912599664057180 12788726 201 17390249339596338506 13140716 1 17831849519296906099 13383661 66 15622527099994239087 13617811 41 18334571314273518845 14251757 17 17632303349732225325 14790565 3 17911521991877747385 15295992 7 13479404037552393206 15324884 4 17344061038673448466 15475509 35 13397757559923131525 16752209 62 18336550515968500402 16988056 13 15669555986368134629 17980427 23 17603862308236942068 19319366 153 18188202084278725795 20511986 3 17677038166263052156 21033650 10 18266480792009507948 22122407 14 15719661113539037863 22149856 69 18190759535825250545 22393880 68 18343579616400190435 22907989 373 17825412892127578971 23366157 5 17828198797169048467 235170 7 17489873747373201964 23557571 272 18130511941365567960 23559900 14 18201443558614464196 350125 39 18338226163890184529 45377200 153 16270772652284779285 46194498 28 17630889510891249397 469060 322 18190200021396668971 474 4 17386010541755365579 5283173 99 18343018917389823896 57724786 102 15792029895395925436 6034566 193 17169859827209773477 9981440 41 18260550030426451459 > <PUBCHEM_SHAPE_MULTIPOLES> 623.4 11.66 3.49 2.24 1.42 1.74 2.22 -7.08 3.43 -4.32 -0.73 4.24 -0.34 -0.51 > <PUBCHEM_SHAPE_SELFOVERLAP> 1438.486 > <PUBCHEM_SHAPE_VOLUME> 316.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB000232 (Sanguisorbic acid dilactone)