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Showing structure for FDB022201 (Isolithocholic acid)
164853 -OEChem-09232116293D 67 70 0 1 0 0 0 0 0999 V2000 6.6596 0.7603 0.6572 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3272 1.2515 -0.7864 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3832 -0.8101 -0.9072 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0300 0.0285 -0.1338 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0619 -1.0731 0.3487 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2791 -1.0564 -0.3937 C 0 0 1 0 0 0 0 0 0 0 0 0 1.9627 0.3302 -0.1616 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3731 0.4156 -0.8581 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2516 -0.3103 0.7550 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3775 1.3862 0.1590 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2631 -0.7815 -0.3818 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0082 1.5072 -0.5019 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9132 -2.3389 0.3155 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1847 -2.2076 0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3218 -1.8547 0.7065 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5677 -2.1396 -0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1169 1.7438 -0.5349 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3930 -0.0606 -1.6374 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5699 0.3540 0.3848 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7314 -0.6328 1.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2340 0.3679 -2.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5509 1.8771 0.9236 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4193 0.7025 1.3589 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.6890 -0.1197 1.3349 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4118 1.8781 0.3981 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0392 0.5537 1.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5811 0.2288 -0.2929 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1676 -0.8921 1.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0915 -1.2004 -1.4624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1293 0.4074 0.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0091 -0.0324 1.7927 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2612 1.5239 1.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9577 2.2339 -0.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1721 -0.7985 -1.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8813 1.5946 -1.5854 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4483 2.4519 -0.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5464 -3.0977 1.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9270 -2.7877 -0.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7266 -3.1685 -0.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2793 -2.2034 1.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0477 -2.2164 -0.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6119 -2.2590 1.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1935 -2.9429 -0.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4743 -2.3506 -1.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5096 2.6124 -0.8121 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0160 1.8120 -1.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0303 0.7723 -1.9494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5125 -0.0266 -2.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9261 -0.9843 -1.8838 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8579 0.0594 -0.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8880 -0.7377 1.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4283 -1.4497 1.3129 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7265 1.2583 -2.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2202 0.3341 -2.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6803 -0.5050 -2.7557 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1158 2.8111 1.0313 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6724 1.9561 1.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6465 0.7935 2.4269 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8210 -1.2049 1.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3970 0.0832 2.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8960 2.2297 1.2972 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8937 2.2311 -0.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3678 2.4029 0.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2026 0.0125 0.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7692 0.1678 1.8030 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0004 1.6342 1.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6786 1.0494 -1.6796 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 64 1 0 0 0 0 2 27 1 0 0 0 0 2 67 1 0 0 0 0 3 27 2 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 28 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 30 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 8 21 1 0 0 0 0 9 15 1 0 0 0 0 9 19 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 16 1 0 0 0 0 11 20 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 22 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 19 50 1 0 0 0 0 20 23 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 22 23 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 58 1 0 0 0 0 24 26 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 25 63 1 0 0 0 0 26 27 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 164853 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 5 6 4 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 8 1 -0.68 2 -0.65 23 0.28 26 0.06 27 0.66 3 -0.57 64 0.4 67 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 25 hydrophobe 1 3 acceptor 3 2 3 27 anion 5 4 5 9 13 15 rings 6 4 5 6 7 10 12 rings 6 6 7 8 11 14 16 rings 6 8 11 17 20 22 23 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 27 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 9 > <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> 1 > <PUBCHEM_CONFORMER_ID> 000283F500000001 > <PUBCHEM_MMFF94_ENERGY> 90.2521 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.932 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18114466750685312536 11089746 13 18131917069633007441 11796584 16 15140689080793471048 12236239 1 17775286041364286527 12422481 6 17458063763938716023 12596602 18 17489872618060644779 12616971 3 16950284060940224687 12633257 1 17385725841817404226 13140716 1 18192715763793211568 13224815 77 18271806860963173142 13533116 47 18271813367532963714 14178342 30 18336832012915951938 14787075 74 18272934912579890707 15142383 8 16515395270672615708 15183329 4 18040440967115829749 15788980 27 16225764142271283506 17980427 23 18116710910574805988 1813 80 16588033423808352334 18335252 98 15698000769089999503 20157964 124 18343021073268058507 20511986 3 18342446054731036951 20715895 44 18334575745739816123 21033648 29 17822291258868863821 21150785 3 15769773576583751025 21859007 373 17459174214821853941 22149856 69 18266765544658040115 22182313 1 17968370135323966822 22224240 67 18343294899525018448 23402539 116 18413109459909465261 23522609 53 9150333240644090099 23559900 14 18266480792104622870 24771293 8 18272933838253400705 2838139 119 18113894975360068333 3004659 81 17821738225641371180 335352 9 18410579474995647982 3472631 163 17632013152167657080 34797466 226 16845579720627102089 34934 24 18342176699903998774 3633792 109 18270681961583185633 4072396 5 18334010597106095698 42630746 31 18413390925737084982 4325135 7 17846493742445997237 4340502 62 18410857659151612282 495365 180 17775006774064316406 5104073 3 18264780869823763105 513532 50 17846510197188356430 6004065 56 18270956955755193137 > <PUBCHEM_SHAPE_MULTIPOLES> 538.04 15.64 2.11 1.38 16.21 0.57 -0.41 -4.81 1.89 -1.08 0.14 -0.63 -0.17 0.43 > <PUBCHEM_SHAPE_SELFOVERLAP> 1125.934 > <PUBCHEM_SHAPE_VOLUME> 302.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB022201 (Isolithocholic acid)