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Quantitative metabolomics services for biomarker discovery and validation.
Specializing in ready to use metabolomics kits.
Your source for quantitative metabolomics technologies and bioinformatics.
Showing structure for FDB006224 ((24R)-4alpha,14alpha,24-trimethyl-5alpha-cholesta-8,25(27)-dien-3beta-ol)
157009958 -OEChem-03242318533D 81 84 0 1 0 0 0 0 0999 V2000 7.9343 0.9837 0.2512 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6624 0.1603 -0.1574 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1820 -1.0260 0.4251 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1022 -0.2793 0.2020 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6511 -0.8410 0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6879 0.6321 -0.2677 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6030 -2.2266 -0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1830 1.4574 0.4954 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1917 0.4051 0.0528 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0870 -1.8045 -0.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5121 -0.6617 0.0730 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3348 1.6555 0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4486 -2.0944 -0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2415 0.4319 -0.5185 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5374 0.3182 -1.7075 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8974 -1.8781 -0.6295 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1584 -1.1593 1.9798 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0382 -0.4974 -0.1856 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2888 1.7929 0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7622 0.9969 -1.7731 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5805 0.7108 0.6083 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7851 1.9841 0.3478 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5965 -0.1621 -0.0807 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1630 1.9397 -0.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8320 -1.7625 0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7535 0.1850 -1.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1156 -0.3607 -0.5452 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.1814 -0.0940 -1.6146 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5516 0.1794 0.8100 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7555 1.6620 0.9617 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7516 -0.6475 1.8497 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2618 -0.1269 1.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4264 -3.1558 0.4109 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3357 -2.4254 -1.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4078 1.4568 1.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6697 2.3503 0.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5897 -2.0786 -0.9961 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5886 -2.3370 0.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4048 -0.8417 1.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7113 2.1941 1.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4658 2.3234 -0.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4520 -2.6931 0.7252 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9591 -2.7016 -0.9638 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1611 0.2678 -1.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4474 -2.7956 -0.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9510 -1.7617 -1.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9946 -0.5148 -2.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5005 0.3727 -2.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0181 1.2343 -2.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8502 -1.2606 2.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6312 -0.3082 2.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7076 -2.0548 2.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2211 -0.3266 -1.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1108 1.6087 1.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7952 2.7429 0.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3025 1.9733 -1.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2335 0.2694 -2.3990 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7885 1.0552 -2.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5618 0.4801 1.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9805 2.3483 -0.6684 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1496 2.7819 1.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5520 -1.2545 -0.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8172 0.1895 0.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1151 2.4292 -0.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9415 2.1659 0.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4352 2.4296 -0.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6166 -2.0814 1.2062 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9105 -1.5899 0.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5991 -2.5901 -0.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8227 1.2684 -1.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5304 -0.2395 -2.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2454 1.7154 0.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0161 -1.4532 -0.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9257 -0.6082 -2.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1625 -0.4608 -1.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2744 0.9735 -1.8414 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8281 2.2045 0.7552 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5314 2.0203 0.2788 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0682 1.9301 1.9769 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6085 -1.7189 1.7569 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0623 -0.2727 2.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 72 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 2 15 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 17 1 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 4 32 1 0 0 0 0 5 9 2 0 0 0 0 5 13 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 19 1 0 0 0 0 6 20 1 0 0 0 0 7 10 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 12 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 12 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 16 1 0 0 0 0 11 18 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 16 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 14 44 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 18 21 1 0 0 0 0 18 25 1 0 0 0 0 18 53 1 0 0 0 0 19 22 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 22 1 0 0 0 0 21 59 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 26 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 25 67 1 0 0 0 0 25 68 1 0 0 0 0 25 69 1 0 0 0 0 26 27 1 0 0 0 0 26 70 1 0 0 0 0 26 71 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 73 1 0 0 0 0 28 74 1 0 0 0 0 28 75 1 0 0 0 0 28 76 1 0 0 0 0 29 30 1 0 0 0 0 29 31 2 0 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 30 79 1 0 0 0 0 31 80 1 0 0 0 0 31 81 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 157009958 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 5 11 14 6 10 13 1 7 4 15 9 8 12 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.68 12 0.14 13 0.14 21 0.28 27 0.14 29 -0.28 3 0.14 30 0.14 31 -0.3 5 -0.28 6 0.14 72 0.4 80 0.15 81 0.15 9 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 1 donor 1 24 hydrophobe 1 28 hydrophobe 5 14 23 26 27 29 hydrophobe 5 2 3 4 7 10 rings 6 2 3 5 8 9 12 rings 6 5 6 9 11 13 16 rings 6 6 11 18 19 21 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 31 > <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> -1 > <PUBCHEM_CONFORMER_ID> 095BC82600000002 > <PUBCHEM_MMFF94_ENERGY> 104.1415 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.768 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 17749671878059478952 10050765 1 18124033421128083873 10299344 5 17703788128920385719 10411042 1 17980763732743159758 11135926 11 18408036296105905159 11456790 92 18411979144275239184 11578080 2 16986852769881919778 11646440 116 18333453153227446933 12107698 1 17275101743500973169 12236239 1 17561363971857180902 12539765 74 17703518730843345695 12838862 33 18339624716420508928 13383668 254 16199592535905388882 14117953 113 18412267251214185060 14170010 4 18408039615698373836 14251764 18 18202563977594605873 14849402 71 18201158845122383801 14856354 85 16630521861253964245 15131766 46 14618509109409968792 15183329 4 18201716250319731555 15301273 46 17313099744011192001 15439362 3 17486193811385161608 15510794 2 18113899369449131195 1577012 14 17917992759735574023 15849732 13 17458343052523716015 16090146 7 15482400870672411327 18608769 82 18335702784520043035 19611394 137 17750246949222935113 20157964 124 18341894091567449614 20771845 171 14924228167253130666 21033648 29 18268697489767691952 21150785 3 17060337444297899287 21267235 1 18411423869486351734 21521721 280 18411983567975456915 21781051 124 17749406887241194755 21792934 111 18341325613305524408 22149856 69 18262536814358455545 22311459 1 18411980277793286912 23522609 53 17631469972292000481 23559900 14 18341046402889551120 23576562 1 12031204206188337881 24771293 8 18411982489997201077 249057 3 18335139821185854278 25019877 29 18343866615206264743 255183 451 17630338428835320902 3004659 81 18334292055256306406 3009799 131 13110965323141287675 3178227 256 18333739030856314009 335352 9 18411982469059804686 34797466 226 17775289369673985916 3633792 109 17846225427486672730 397830 11 16951423189868689065 4073 2 18261114122635444714 4093350 32 17346604053711284086 4098825 35 18130786729173241593 4258327 124 17459206216744528124 4325135 7 18343015601316024557 4339292 15 16660650713533673299 4340502 62 17167580488324547755 5758199 1 18412827980379311571 59755656 215 18333729100364638519 59755656 520 16877656898779157059 6328613 192 18202282507545832723 > <PUBCHEM_SHAPE_MULTIPOLES> 632.1 22.79 2.09 1.31 24.61 0.16 -0.01 -3.61 2 -1.94 0.18 1.63 0.01 0.2 > <PUBCHEM_SHAPE_SELFOVERLAP> 1314.522 > <PUBCHEM_SHAPE_VOLUME> 358.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB006224 ((24R)-4alpha,14alpha,24-trimethyl-5alpha-cholesta-8,25(27)-dien-3beta-ol)
