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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 FDB004626 (4alpha,14alpha,24-Trimethyl-cholesta-8(24)-dien-3beta-ol)
157009889 -OEChem-03242319023D 81 84 0 1 0 0 0 0 0999 V2000 7.9741 0.4154 0.3913 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6398 0.2525 -0.1317 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2173 -0.8140 0.6313 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0736 -0.1463 0.2900 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6865 -0.6704 0.2582 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7223 0.7549 -0.3179 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5428 -2.1017 0.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1709 1.6392 0.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2162 0.5549 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0342 -1.6943 0.2588 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4435 -0.6085 -0.6393 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3382 1.8192 0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5017 -1.9336 0.2658 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2207 0.4307 -0.5311 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0026 -1.6971 0.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5151 0.1635 -1.6879 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1860 -0.7009 2.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9935 -0.4684 -0.7133 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3882 1.4313 0.9129 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8651 1.6759 -1.5578 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5712 0.2039 0.5420 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9051 1.5477 0.8141 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5683 -0.1126 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1658 1.9611 -0.5026 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7039 -1.7979 -1.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7251 0.0696 -1.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0486 -0.4142 -0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8764 0.3716 0.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3539 -1.8513 -0.7840 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5763 1.8083 0.6523 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2038 -0.0886 0.8501 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2393 0.1658 1.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3610 -2.9280 0.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2567 -2.4602 -0.7403 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3678 1.7969 1.3785 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6826 2.4566 -0.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5229 -2.1134 -0.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5369 -2.1057 1.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1112 -0.9379 -1.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7353 2.5308 0.7673 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4100 2.3031 -0.9458 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2150 -2.5706 1.1103 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2753 -2.4971 -0.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1337 0.1077 -1.5757 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2735 -1.4245 1.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4981 -2.6505 0.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9717 -0.7452 -2.0937 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9976 1.0124 -2.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5222 0.1627 -2.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8238 -0.7402 2.6061 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7358 -1.5323 2.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6552 0.2199 2.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2387 0.1673 -1.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1422 0.8727 1.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9832 2.4400 1.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8989 1.7727 -1.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5257 2.6965 -1.3484 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2800 1.2913 -2.4015 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4396 -0.4538 1.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1837 2.2674 0.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3007 1.9704 1.7463 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5005 -1.1826 0.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8078 0.3778 0.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9533 2.3456 0.5002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4409 2.3579 -1.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1235 2.3959 -0.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7071 -2.4589 -0.1309 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7488 -1.6244 -1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2250 -2.3223 -1.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5045 -0.4831 -1.9258 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8146 1.1117 -1.3246 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3002 0.8200 1.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1019 -2.3126 -0.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4526 -2.4663 -0.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6983 -1.9194 -1.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2673 2.4763 0.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5590 2.1237 0.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7026 1.9608 1.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1148 -0.2942 1.9216 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6024 -0.9771 0.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9596 0.6936 0.7142 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 16 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 15 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 15 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 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 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 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 29 73 1 0 0 0 0 29 74 1 0 0 0 0 29 75 1 0 0 0 0 30 76 1 0 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 31 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> 157009889 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 21 38 25 30 26 5 32 37 34 13 23 24 36 6 11 33 2 35 39 31 18 20 14 19 16 27 28 10 41 4 12 15 29 9 3 22 8 17 7 40 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.68 12 0.14 13 0.14 21 0.28 26 0.14 27 -0.28 28 -0.28 29 0.14 3 0.14 30 0.14 31 0.14 5 -0.28 6 0.14 72 0.4 9 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 1 donor 1 24 hydrophobe 1 29 hydrophobe 3 28 30 31 hydrophobe 4 14 23 26 27 hydrophobe 5 2 3 4 7 10 rings 6 2 3 5 8 9 12 rings 6 5 6 9 11 13 15 rings 6 6 11 18 19 21 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 31 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 6 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 095BC7E100000001 > <PUBCHEM_MMFF94_ENERGY> 105.0082 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.874 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 16370730348284075439 10050765 1 18123188996656673393 10299344 5 18272370876311148479 11135926 11 18334569141130479511 11456790 92 18411132524400690560 11578080 2 17129561699691768834 11796584 16 16128371614570910383 12236239 1 17775286053637232769 12516196 113 18411416215912775877 12838862 33 18336528491829601040 13617811 41 17458067045509735452 14170010 4 18334012800102688596 14849402 71 18341051917280029889 14856354 85 15647058183862943467 14933364 13 18344144787490098185 15131766 46 15552164922647640072 15142383 8 14261633919843436697 15183329 4 18410853244695319787 15439362 3 17343484898559801624 1577012 14 18342170052027860575 15840311 113 18412266155232984013 15849732 13 17988923387807383189 18608769 82 18334574681279101195 18681886 176 18340477954971555777 200 152 17489868229068064176 20771845 171 15791737352626615914 21033648 29 18268413811488621784 21150785 3 18130786767653912987 21267235 1 18411703153549544222 21521721 280 18412824703002812195 21781051 124 17604443980090100107 22311459 1 18260828206646160161 23516275 137 17417270766021254207 23522609 53 18267048140527178181 23559900 14 18411980287453937800 23569943 247 18050571742600795738 24771293 8 18336258063134937733 249057 3 17967535700414074399 3004659 81 18334011692475671926 3009799 131 13614522957096814381 3178227 256 18041001743704958217 335352 9 18334859446211141428 335507 130 18260269659973091055 34797466 226 17989207049323432308 350125 39 18410008811201841325 3545911 37 18334855022115322838 3633792 109 18060424586043969586 397830 11 15648199532566832233 4073 2 18188492492096393483 4093350 32 17704072880287425174 4098825 35 18059575750456510089 4258327 124 16878526620939431862 4325135 7 18335419067343407631 4340502 62 18334572455805553398 5758199 1 18334858308155844131 59755656 215 18187362125391738746 59755656 520 16660639700393682723 6523845 18 15864062191933982792 > <PUBCHEM_SHAPE_MULTIPOLES> 632.1 23.25 2.07 1.22 29.85 0.11 0.04 -0.51 0.25 -0.57 -0.01 -0.28 -0.02 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 1315.841 > <PUBCHEM_SHAPE_VOLUME> 359.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB004626 (4alpha,14alpha,24-Trimethyl-cholesta-8(24)-dien-3beta-ol)
