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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for BMDB0000138 (Glycocholic acid)
23617285 -OEChem-03232312023D 76 79 0 1 0 0 0 0 0999 V2000 0.1068 -1.5904 0.2533 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8418 0.9747 -2.5127 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6535 -2.3735 -1.7849 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1066 1.5765 -0.6903 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9429 -2.0960 0.5127 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7113 -1.7629 -0.8694 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2485 -0.7301 -0.9323 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1756 0.7555 0.9921 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9529 1.2007 -0.2704 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4784 1.1431 -0.0942 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8887 -0.3268 0.2621 C 0 0 1 0 0 0 0 0 0 0 0 0 4.4492 -0.4714 0.4474 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2679 1.0225 0.4867 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5355 -0.7143 1.2954 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0593 -0.8943 1.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1295 0.0418 -0.8614 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3175 2.5427 -0.6324 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2416 1.6661 -1.3296 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1601 2.3863 -0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7557 1.4975 -1.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8443 -1.9654 0.6259 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4821 1.6163 2.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3688 0.9896 1.5369 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6556 -0.1566 -0.8636 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9309 0.3125 1.6963 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3592 -2.2078 0.6038 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0343 -1.6202 -0.6335 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7668 1.2602 0.9444 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3733 -0.3678 2.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2082 0.2070 -0.0724 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6151 0.4557 -0.5899 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5928 -0.7837 -1.4593 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5302 -1.5875 -0.5955 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7009 0.5147 -1.0949 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7524 1.8012 0.7366 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6175 -0.9588 -0.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4918 0.2732 -0.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0841 -1.0704 2.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3766 -0.4278 2.3871 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2682 -1.9659 1.5473 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7540 -0.5763 -1.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7776 3.3680 -0.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4181 2.7660 -1.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0178 2.7264 -1.4892 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8064 2.4084 -1.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4578 3.2210 0.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1343 2.1726 -0.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2402 1.7888 -2.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3810 -2.5636 -0.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4557 -2.3565 1.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5444 1.6250 2.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1844 2.6621 2.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0421 1.2361 3.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1998 1.7694 2.2898 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0514 0.1652 -1.8354 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1285 0.4763 -0.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6214 1.3602 1.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0198 0.3136 1.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5413 -0.1312 2.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5335 -3.2901 0.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8149 -1.7834 1.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1227 -1.7038 -0.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 -2.4992 0.5214 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7916 2.2544 0.4823 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5014 1.2990 1.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8867 0.0177 -2.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3325 -0.5309 2.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2237 -1.2106 1.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6306 -0.4000 3.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9270 -3.2948 -1.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1676 -0.7928 0.3718 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5554 0.2093 -0.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7535 -1.6108 -0.8262 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5298 -1.2667 -2.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9976 0.2264 -1.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5731 -2.6136 1.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 63 1 0 0 0 0 2 18 1 0 0 0 0 2 66 1 0 0 0 0 3 27 1 0 0 0 0 3 70 1 0 0 0 0 4 31 2 0 0 0 0 5 33 1 0 0 0 0 5 76 1 0 0 0 0 6 33 2 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 7 73 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 18 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 36 1 0 0 0 0 12 16 1 0 0 0 0 12 21 1 0 0 0 0 12 25 1 0 0 0 0 13 19 1 0 0 0 0 13 23 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 20 1 0 0 0 0 16 24 1 0 0 0 0 16 41 1 0 0 0 0 17 19 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 20 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 26 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 28 1 0 0 0 0 23 29 1 0 0 0 0 23 54 1 0 0 0 0 24 27 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 27 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 62 1 0 0 0 0 28 30 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 30 31 1 0 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 32 33 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 23617285 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 9 14 16 2 20 13 15 6 18 11 12 3 19 17 5 4 10 8 1 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.68 14 0.28 18 0.28 2 -0.68 27 0.28 3 -0.68 30 0.06 31 0.57 32 0.36 33 0.66 4 -0.57 5 -0.65 6 -0.57 63 0.4 66 0.4 7 -0.73 70 0.4 73 0.37 76 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 9.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 16 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 29 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 3 5 6 33 anion 5 8 9 13 17 19 rings 6 10 11 12 16 18 20 rings 6 12 16 21 24 26 27 rings 6 8 9 10 11 14 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 33 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 10 > <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> 2 > <PUBCHEM_CONFORMER_ID> 01685F0500000009 > <PUBCHEM_MMFF94_ENERGY> 110.3394 > <PUBCHEM_FEATURE_SELFOVERLAP> 81.345 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 13973670703800900938 10693767 8 18115583726251864746 10816530 90 13262403279990927678 11386260 185 17240485852951027069 11534866 41 16128659660789763551 11607047 74 18128816525065596640 12011746 2 17095817529570476728 12166972 35 18342459218932627440 12838862 33 17458627844222955492 13668630 136 18413388709227888551 13673619 4 17917425441653051369 13782708 43 17988363650969676574 14040221 8 13696136333740966842 14068700 675 18341049631919474424 14251757 52 10665227042694262855 14849402 71 10015281556204259819 14931854 50 17603296043333860837 150020 25 17240761827097847803 15082195 135 17532099482627611741 15183329 4 17530962471513273121 15274700 208 12757718711078908879 15347590 135 13973966480301984271 15510800 12 18060149738513371127 16994733 274 11746944195703039885 18335252 98 17632291285912895922 20028762 73 18340486660712678246 2026 5 18201438043745445567 21033648 29 13840559500836412988 21057603 238 16298685892509714715 21267235 1 18272367586329094595 21521239 73 18260267447247320808 22149856 69 12895079521830684186 22956985 138 17414170014323410926 23559900 14 17603881004868320464 23569917 315 18271813392966002415 23569943 247 17767131895724986306 23576562 1 16806183175147857799 3004659 81 18040150712498095656 3178227 256 13542459878011447602 335352 9 17821732728595045398 3383291 50 17060338548527053559 3633792 109 18260271815841516592 3918712 181 11819267859192779831 4340502 62 13686293565720597196 439807 62 18411699911772531655 465052 167 16773792576817372352 474113 269 16443893974475221650 484989 97 17969228987846266507 5104073 3 13254250323665936411 54039377 194 18343020021919176951 59755656 215 17240485767357349204 9689198 14 10881405309481212101 > <PUBCHEM_SHAPE_MULTIPOLES> 638.93 22.98 2.44 1.86 43.04 0.14 0.28 18.85 -11.25 -0.33 -0.4 -0.59 -0.19 -1.07 > <PUBCHEM_SHAPE_SELFOVERLAP> 1334.132 > <PUBCHEM_SHAPE_VOLUME> 357.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0000138 (Glycocholic acid)