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Showing structure for FDB022081 (7a-Hydroxy-3-oxo-5b-cholanoic acid)
53477698 -OEChem-10181908383D 66 69 0 1 0 0 0 0 0999 V2000 -1.7231 -2.5806 -0.0391 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0830 -0.6912 -2.3945 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8152 -1.5903 -1.9936 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3383 -0.7754 0.0605 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0026 0.8253 0.5340 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2801 -0.5394 0.5634 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1787 -0.4393 1.0340 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9549 0.5201 0.0682 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4576 0.6931 0.5077 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4115 0.3516 0.0995 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2806 1.7093 -0.4901 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2110 1.8668 -0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2428 -1.4335 1.3415 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1401 -0.7137 0.5810 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8673 -1.8149 1.1530 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6394 -0.9297 0.9340 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3593 -1.6942 1.4815 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2779 1.5907 -0.4669 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0560 1.5474 1.9036 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5437 1.3589 0.2407 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5626 1.3832 1.8957 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4095 -1.3337 -0.8034 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4742 0.9975 -1.8518 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1095 -0.3613 -1.7198 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9337 0.6913 0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4847 2.3775 -0.9038 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2199 -0.1609 -0.9716 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5604 -0.8546 -0.8800 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2556 -0.9371 -0.4647 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1826 -0.0095 2.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9518 0.0324 -0.9164 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3521 0.0308 -0.9516 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3703 1.2803 -1.4963 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7139 2.7112 -0.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3056 2.5024 0.7357 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6774 2.4173 -0.9745 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0988 -1.3312 2.4231 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1118 -2.4907 1.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1286 -0.5771 1.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3806 -2.3882 1.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1604 -1.7062 0.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2087 -0.7430 1.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8331 -2.6826 1.4271 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4583 -1.3677 2.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8290 2.5860 -0.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2745 1.7583 -0.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4852 2.5504 1.8014 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0660 1.6881 2.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6557 1.0055 2.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4746 1.9091 1.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1959 2.4141 1.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6070 1.4307 2.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0088 0.8628 2.6800 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4967 -1.6399 -1.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0406 -2.2232 -0.6931 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1350 1.6426 -2.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5301 0.8978 -2.3953 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7034 1.4718 0.3442 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0596 0.0902 1.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1242 -3.4522 0.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7143 3.1294 -0.7248 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4274 2.9313 -0.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2927 1.9087 -1.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4689 -0.9368 -1.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2484 0.4770 -1.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6852 -2.0407 -1.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 60 1 0 0 0 0 2 24 2 0 0 0 0 3 28 1 0 0 0 0 3 66 1 0 0 0 0 4 28 2 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 29 1 0 0 0 0 7 8 1 0 0 0 0 7 15 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 31 1 0 0 0 0 9 14 1 0 0 0 0 9 18 1 0 0 0 0 9 21 1 0 0 0 0 10 16 1 0 0 0 0 10 20 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 33 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 16 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 17 1 0 0 0 0 14 22 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 23 1 0 0 0 0 18 45 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 19 49 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 24 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 25 27 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 27 28 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 53477698 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 23 10 38 18 19 24 5 34 8 27 33 37 26 12 25 42 14 7 22 43 4 11 40 17 6 15 32 16 3 21 36 13 39 28 2 41 35 29 30 20 9 31 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 -0.68 15 0.28 2 -0.57 22 0.06 23 0.06 24 0.45 27 0.06 28 0.66 3 -0.65 4 -0.57 60 0.4 66 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 26 hydrophobe 1 3 acceptor 1 4 acceptor 3 3 4 28 anion 5 5 6 10 13 16 rings 6 5 6 7 8 11 12 rings 6 7 8 9 14 15 17 rings 6 9 14 18 22 23 24 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 28 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 8 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 3 > <PUBCHEM_CONFORMER_ID> 0330014200000001 > <PUBCHEM_MMFF94_ENERGY> 96.3099 > <PUBCHEM_FEATURE_SELFOVERLAP> 56.005 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 17967808383898756513 10670039 82 17894908499381893028 10763959 59 16587744252856960868 11135926 11 17967814895253969386 11315181 36 18060420218078118768 11578080 2 16371557064832412007 1200032 147 17532934883858055393 12011746 2 18335131008044669047 12596602 18 14189579615924907862 12760667 363 18060147509672607658 12788726 201 18058169415119197361 12954195 1 18338242548784756208 13540713 4 17971753530403490985 13583140 156 15936405650490100945 13690498 29 17824276009837166203 13782708 43 17275106128714907470 14251752 14 17313100839839782222 14856354 85 14129349502177540115 14931854 50 18261656131124182023 15052358 14 18040714758031973212 15183329 4 18186803565627895982 15188451 53 15267336349435393557 15788980 27 17418099819040840952 17349148 13 17561372798247102368 17492 54 17896017924558585279 1813 80 15554178029732951136 19377110 9 12103845674732597758 19958102 18 18334580105870671742 20567600 247 17489586740974817822 20775438 99 16837930586090038607 21267235 1 18188503461584974067 21279426 13 18187086182865375876 21637258 2 16917345939830802806 21682296 61 17917159299582772510 21709351 56 17822013137718318356 21792961 116 17531248344051302603 22122407 14 13840560540286649054 22393880 68 18114739438232658586 23402539 116 17917716781383592328 23559900 14 18336265730168265888 23569914 152 17547835374831393782 23569914 2 14348587882093236190 2838139 119 14634878565341346878 3004659 81 18187094953832036316 335352 9 18261116261513021780 4015057 19 18130507538945261080 4058900 60 16660638501696419323 5104073 3 12391507611398999971 531348 171 17489032539442146141 59755656 215 18260264119259823390 > <PUBCHEM_SHAPE_MULTIPOLES> 552.75 14.87 2.24 1.82 18.12 0.05 0.42 2.83 9.45 -0.31 -0.14 -1.41 0.07 0.77 > <PUBCHEM_SHAPE_SELFOVERLAP> 1162.264 > <PUBCHEM_SHAPE_VOLUME> 309.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB022081 (7a-Hydroxy-3-oxo-5b-cholanoic acid)