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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB022376 (4,4-Dimethylcholesta-8,14,24-trienol)
443212 -OEChem-09032119513D 76 79 0 1 0 0 0 0 0999 V2000 7.0211 0.5360 -1.7908 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1856 -0.6408 -0.0824 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7197 0.8292 0.1143 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2512 1.0769 -0.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6336 -0.6375 0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2101 -1.0378 0.6086 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6617 -1.1344 -1.4741 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2051 1.3976 1.4447 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9785 0.3083 0.7612 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6530 -0.4885 0.4290 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4637 0.2353 0.9467 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6194 0.4589 -1.5350 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6450 -1.6044 -0.6966 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8777 -1.7838 -0.6321 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6781 1.4583 1.4485 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1630 -0.9862 -1.6998 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6670 -1.6449 0.9929 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7264 0.7159 1.3796 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5148 2.6067 -0.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1812 0.5681 0.9656 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7877 -1.4804 0.6463 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3043 1.1803 1.3961 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0889 -2.0546 1.7605 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1784 -0.8537 0.4053 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6086 -2.6881 -0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4284 -0.3415 -1.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8173 0.2029 -1.2061 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2734 1.4407 -0.9359 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7132 1.7938 -1.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4589 2.5678 -0.3676 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2164 1.4218 -0.6701 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 -0.5786 -2.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4104 -2.1930 -1.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5758 2.4105 1.6268 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5517 0.7957 2.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7267 -0.0905 -0.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1294 1.0413 -2.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8696 -0.9266 -1.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0834 -2.5698 -0.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2143 -1.9097 -1.6659 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1083 -2.7163 -0.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3751 2.3888 0.9492 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3496 1.5349 2.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7305 -1.6471 -1.0353 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4115 -1.3273 -2.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2424 -2.6414 0.8187 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7455 -1.7875 0.9971 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3660 -1.3526 2.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0506 0.4488 2.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3861 1.4933 0.9840 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8647 3.0718 -1.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5503 2.8263 -0.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3446 3.1165 0.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1966 0.9645 0.8412 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2872 -0.5161 0.9712 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8409 0.8862 1.9554 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7835 -1.8430 1.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0215 2.1718 1.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4839 -3.0408 1.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0420 -2.2110 2.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6031 -1.7041 2.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3369 -0.0370 1.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9432 -1.6046 0.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2411 1.4620 -1.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3893 -2.3890 -1.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8351 -3.3788 0.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5298 -3.2830 -0.3094 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2908 -1.1476 -1.7496 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7039 0.4336 -1.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5247 -0.5244 -1.6036 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7742 2.6204 -1.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2063 2.1000 -0.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2803 0.9538 -1.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4486 3.4146 -1.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4208 2.2860 -0.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8882 2.9028 0.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 64 1 0 0 0 0 2 3 1 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 2 17 1 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 31 1 0 0 0 0 4 12 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 9 2 0 0 0 0 5 14 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 23 1 0 0 0 0 7 16 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 15 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 18 1 0 0 0 0 10 21 1 0 0 0 0 10 36 1 0 0 0 0 11 22 2 0 0 0 0 12 16 1 0 0 0 0 12 37 1 0 0 0 0 13 14 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 22 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 24 1 0 0 0 0 21 25 1 0 0 0 0 21 57 1 0 0 0 0 22 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 26 1 0 0 0 0 24 62 1 0 0 0 0 24 63 1 0 0 0 0 25 65 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 26 27 1 0 0 0 0 26 68 1 0 0 0 0 26 69 1 0 0 0 0 27 28 2 0 0 0 0 27 70 1 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 71 1 0 0 0 0 29 72 1 0 0 0 0 29 73 1 0 0 0 0 30 74 1 0 0 0 0 30 75 1 0 0 0 0 30 76 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 443212 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 4 5 3 6 7 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.68 11 -0.14 12 0.28 14 0.14 15 0.14 18 0.14 2 0.14 22 -0.29 26 0.14 27 -0.29 28 -0.28 29 0.14 30 0.14 5 -0.28 58 0.15 6 0.14 64 0.4 70 0.15 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 1 donor 1 25 hydrophobe 3 28 29 30 hydrophobe 3 4 19 20 hydrophobe 4 21 24 26 27 hydrophobe 5 6 10 11 18 22 rings 6 2 3 4 7 12 16 rings 6 2 3 5 8 9 15 rings 6 5 6 9 11 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 6 > <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> 0006C34C00000004 > <PUBCHEM_MMFF94_ENERGY> 94.0398 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.864 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 12324248256593043647 10554248 39 18043510764873718655 10693767 8 17203608138276228631 10763959 59 18409731793668214429 10906281 52 18059867125871096827 11475781 23 18408884035811253756 11646440 116 13334734630632570391 12011746 2 18272938249442483722 12236239 1 16008744753574002762 12838862 33 17703784856593318384 13782708 43 11240004446995699117 14251764 18 14273461400930971403 14251764 30 10952051156532764175 14294032 229 17895752876978246908 14931854 50 18201452367497449654 15082195 135 18201720682220417288 15183329 4 17775000168689295849 15188451 53 12463568478908148685 15475509 35 10879724156508740028 15510800 12 12463283770074831381 16728433 281 18263933146064478669 16994733 274 17531242830183998557 18222031 100 16702302360169038250 18608769 82 18409166646062908219 2026 5 15409793384014457132 21033648 29 18335692896867030657 21279426 13 18202282524419753419 21424621 283 17822009788128968179 21521239 73 17131832057964213597 21637258 2 13614521857479698065 22122407 14 16515981335956038501 221357 26 17775291564549908600 2215653 11 17846781818803207675 22393880 68 18201148953728096599 23559900 14 17916866953363211010 23569914 152 17268356020520404797 23576562 1 18198897197159237357 255183 313 12901553446986223857 2838139 119 17676193680986990221 3009799 131 18273210902809511027 3633792 109 17203610384712448291 3680242 22 12180114419901245564 4058900 60 18334581213650584859 4093350 32 16298384652657223450 474113 269 18198904717837415470 504579 68 18201725032900098198 5104073 3 12180133123998808796 5718773 13 11023811891702064389 57527295 17 18337095874206031843 59682541 52 17846219934159990246 59755656 215 18343862199837341461 > <PUBCHEM_SHAPE_MULTIPOLES> 611.52 20.07 2.46 1.67 21.34 0.12 0.1 12.06 11.28 1.53 -0.03 -0.91 0.02 1.52 > <PUBCHEM_SHAPE_SELFOVERLAP> 1281.196 > <PUBCHEM_SHAPE_VOLUME> 346 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB022376 (4,4-Dimethylcholesta-8,14,24-trienol)