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Quantitative metabolomics services for biomarker discovery and validation.
Specializing in ready to use metabolomics kits.
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Showing structure for CHEM023710: 3-epi-2-Deoxy-25-methyldolichosterone
157009753 -OEChem-03242317583D 81 84 0 1 0 0 0 0 0999 V2000 4.7792 -2.7667 -0.5625 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5702 0.6811 -0.5637 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8707 -0.9173 1.1526 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8729 0.8561 -1.8867 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1532 0.3437 -0.2077 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1244 -0.8849 -0.1768 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2163 -0.7789 0.9154 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9924 0.5769 0.8956 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3197 0.6043 0.0374 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2194 -0.2478 0.2271 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5848 1.4594 0.7679 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0682 1.7913 0.6453 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2170 -2.1228 0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1902 -1.6663 -0.3296 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1863 -0.6107 0.4579 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1291 -2.0149 1.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1261 1.8971 0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4617 0.5223 -0.1999 C 0 0 1 0 0 0 0 0 0 0 0 0 0.1013 0.9071 -1.6472 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3984 -1.8796 0.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5778 -0.6255 -0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0365 0.5700 -1.4863 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5374 1.9070 -0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3354 0.6617 0.1445 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7465 -0.3414 -0.1503 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6230 1.7682 0.6865 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0657 0.3731 -0.5497 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4136 -0.3582 -0.5154 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5404 0.2761 0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6101 -1.4965 -1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9321 1.7108 -0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8348 -0.5634 0.2963 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0727 0.3689 1.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6082 -0.9982 -1.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6622 -0.7856 1.8679 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3305 0.6927 1.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2259 -0.3473 1.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3667 1.1815 1.8065 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0528 2.3916 0.5744 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2452 2.2450 -0.3326 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3147 2.5762 1.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2383 -2.4708 1.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5319 -2.9582 -0.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9204 -2.3373 0.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3412 -1.6848 -1.4149 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3440 -0.5789 1.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6159 -2.9318 0.6962 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4396 -2.1640 2.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2135 2.0083 1.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5914 2.7846 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3739 0.8605 -1.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3335 0.1907 -2.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1034 1.1429 -2.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4769 1.8354 -1.7024 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5278 -0.7780 -1.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1536 -1.4834 0.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4770 -0.3173 -1.7858 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9559 0.5589 -2.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4784 1.4482 -1.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4953 2.0103 -1.3232 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0716 2.8004 0.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5676 0.6835 1.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6208 -1.1708 -0.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5700 1.5230 1.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5629 2.2950 0.5149 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8700 2.5203 0.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1738 1.2566 0.0769 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0362 1.4991 -0.3201 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6040 -1.5547 1.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6473 1.3950 -2.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5361 -2.0553 -1.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8058 -1.9130 -1.8076 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0943 2.4101 0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7529 2.1058 0.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2571 1.7212 -1.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6806 -1.5802 0.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6162 -0.1165 0.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2434 -0.6201 -0.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2332 1.0583 1.9572 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7617 -0.6132 2.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8828 0.7227 2.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 2 24 1 0 0 0 0 2 68 1 0 0 0 0 3 25 1 0 0 0 0 3 69 1 0 0 0 0 4 27 1 0 0 0 0 4 70 1 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 34 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 36 1 0 0 0 0 9 15 1 0 0 0 0 9 17 1 0 0 0 0 9 22 1 0 0 0 0 10 14 1 0 0 0 0 10 18 1 0 0 0 0 10 37 1 0 0 0 0 11 12 1 0 0 0 0 11 38 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 14 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 15 46 1 0 0 0 0 16 20 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 23 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 25 1 0 0 0 0 18 26 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 21 24 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 23 24 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 24 62 1 0 0 0 0 25 27 1 0 0 0 0 25 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 26 66 1 0 0 0 0 27 28 1 0 0 0 0 27 67 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 29 33 1 0 0 0 0 30 71 1 0 0 0 0 30 72 1 0 0 0 0 31 73 1 0 0 0 0 31 74 1 0 0 0 0 31 75 1 0 0 0 0 32 76 1 0 0 0 0 32 77 1 0 0 0 0 32 78 1 0 0 0 0 33 79 1 0 0 0 0 33 80 1 0 0 0 0 33 81 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 157009753 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 64 128 92 107 69 87 122 101 62 91 85 96 76 116 58 111 115 127 26 18 51 125 15 37 22 106 94 63 5 39 123 108 16 98 24 12 95 36 140 82 59 86 75 102 67 41 17 104 81 78 134 83 19 120 33 77 110 121 29 99 4 113 105 90 38 28 45 70 8 20 53 21 34 84 112 71 7 141 139 100 114 103 56 66 11 47 3 52 138 25 40 80 119 43 74 50 44 88 30 14 89 109 46 60 57 73 32 131 65 142 35 10 6 79 13 61 97 2 42 124 48 55 132 130 117 118 137 31 9 143 49 27 72 68 54 129 136 93 126 144 133 23 135 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.57 15 0.06 16 0.06 2 -0.68 20 0.45 24 0.28 25 0.28 27 0.42 28 -0.28 29 0.14 3 -0.68 30 -0.3 4 -0.68 68 0.4 69 0.4 70 0.4 71 0.15 72 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 14 1 1 acceptor 1 2 acceptor 1 2 donor 1 26 hydrophobe 1 3 acceptor 1 3 donor 1 30 hydrophobe 1 4 acceptor 1 4 donor 4 29 31 32 33 hydrophobe 5 5 6 10 13 14 rings 6 5 6 7 8 11 12 rings 6 7 8 9 15 16 20 rings 6 9 15 17 21 23 24 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 33 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 7 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 4 > <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> 095BC75900000001 > <PUBCHEM_MMFF94_ENERGY> 129.1312 > <PUBCHEM_FEATURE_SELFOVERLAP> 71.155 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 17675923209399629635 10050765 1 18124316000227764273 10165383 225 18334294293261393332 10299344 5 18202563986484999915 10411042 1 18050848811510714034 10580692 12 18342457024336019233 11135926 11 18341884183115159391 11181472 205 17489035838346464009 11719270 70 16988844956371664391 11796584 16 14405176300609849700 12107698 1 17203609293801857041 12166972 35 18334013891705188645 12236239 1 17846776321809441219 12516196 113 18187362129976759077 12788726 201 17560808689185515128 12838862 33 18339625825086521888 13533116 47 18343579625280502858 13617811 41 17967821548358745404 13685833 64 18113899343003892739 13782708 43 17896312524296560499 13835254 42 18261388885021714916 14118638 360 18260828159660281808 14170010 4 18187365441148552949 14251764 18 17988927760010341192 14294032 229 15912225126547554683 14849402 71 18342740754002041505 14856354 85 17632573882192556143 14933364 13 18408319969794108645 15131766 46 13612514226694331722 15183329 4 18343582936589265217 15328684 2 17345761763834203299 15439362 3 17980194511884428200 15510794 2 17894068507675395691 1577012 14 18130781261854064175 15840311 113 18187087295146335844 15849732 13 17968094243809963671 16120349 18 18333730251637491533 18608769 82 18334857272604670907 19319366 153 18335132086356618130 20157964 124 18408885131661124542 20771845 140 17060050412446541006 21033648 29 18336818818174824720 21130935 74 18413107256380908523 21150785 3 18413106173373247438 21267235 1 18342459196988025834 21521721 280 18407760334949006075 21792934 111 18341883057690828824 21792961 116 18259983743699515856 23516275 137 18058470745218611247 23522609 53 18058753376079108081 23559900 14 18271236240055892616 24771293 8 18187924049069665828 249057 25 11530762552987802991 249057 3 16950567713449276838 255183 451 17914624856962842174 3004659 81 18335135376532869754 3178227 256 18408041814209933160 335352 9 18342737446770994213 335507 130 18113620110174119343 34797466 226 17385730192070532270 350125 39 18413105044261319145 3633792 109 18411983533409860232 397830 11 16661503959493148353 4073 2 18186804724884438379 4093350 32 18272653419980725110 4098825 35 18336262362919232401 4112364 45 17386295410515798836 4149490 64 17748823008714143306 4169191 19 18411418389377133269 4258327 124 17459485492549913300 4325135 7 18272370875482895564 4340502 62 16805319994137469538 5758199 1 18412825794103944299 58260988 393 15502644976057958164 6009941 240 17749113326168471707 6086070 43 17632292444763178058 6691757 9 16630529553962657151 > <PUBCHEM_SHAPE_MULTIPOLES> 655.65 24.51 2.13 1.21 22.03 0.53 -0.14 -3.6 -0.38 -1.92 0.08 0.99 -0.11 -0.51 > <PUBCHEM_SHAPE_SELFOVERLAP> 1364.94 > <PUBCHEM_SHAPE_VOLUME> 371.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM023710: 3-epi-2-Deoxy-25-methyldolichosterone
