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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM026778: 3,5-Dihydroxyergosta-7,22-dien-6-one
6293947 -OEChem-03232321083D 75 78 0 1 0 0 0 0 0999 V2000 3.6430 -2.2877 -0.9599 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6447 0.2788 -0.2880 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5249 -1.6946 1.9658 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7029 1.0083 0.6860 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0309 -0.2796 1.1200 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8489 0.0804 -0.7038 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4083 0.1482 -0.9861 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1816 0.5901 0.8992 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4840 -0.3824 0.6974 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3794 1.3462 -0.7858 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1250 1.4034 -1.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8332 -1.4234 0.5564 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1220 -1.0862 -0.3502 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2469 -0.8583 0.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0587 1.4477 -0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3389 2.1913 1.6007 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2322 1.4797 0.2474 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6528 -1.0345 -0.5074 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3626 -0.9408 1.5412 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5937 0.1346 -2.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7461 -1.2484 1.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5807 1.4892 -0.5671 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2560 0.2611 0.0286 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1332 2.9129 0.7743 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6146 0.9304 0.5010 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4533 0.5418 -0.4719 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8346 -0.0209 -0.2174 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9674 -1.4667 -0.7752 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8603 0.9420 -0.8269 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3684 -2.0482 -0.5499 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9352 -2.4142 -0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0290 -0.3450 2.2176 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4332 -0.6864 -1.3746 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3761 0.5547 1.9831 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8169 2.3104 -1.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8177 0.6041 -1.4643 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2718 1.6490 -2.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 2.2369 -0.4735 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8267 -2.2834 1.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4713 -1.7832 -0.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5466 -0.9171 -0.6526 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9653 -1.4478 0.9804 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8040 1.5668 0.6370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6619 2.3301 -0.9387 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7383 2.1976 1.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5516 3.1673 1.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8343 2.1255 2.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0721 1.5152 -0.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9362 -1.1785 -1.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1246 -1.8899 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0740 -1.2625 2.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6436 0.0725 -2.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0803 -0.7187 -2.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1944 1.0439 -2.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8624 1.5954 -1.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9720 2.3908 -0.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1699 0.2983 1.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9911 2.9537 1.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0585 3.4627 0.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3471 3.4767 0.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1721 -3.0314 -0.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9308 0.8492 1.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0506 -0.5018 0.1264 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1387 0.6213 -1.5101 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0185 -0.0524 0.8655 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7863 -1.4503 -1.8586 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8788 0.6820 -0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8187 0.9306 -1.9218 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6820 1.9713 -0.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4176 -3.0896 -0.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6417 -2.0229 0.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1258 -1.4958 -1.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0096 -2.4139 0.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0864 -3.4419 -0.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9155 -2.1327 -0.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 61 1 0 0 0 0 2 23 1 0 0 0 0 2 63 1 0 0 0 0 3 21 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 16 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 33 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 7 20 1 0 0 0 0 8 14 1 0 0 0 0 8 17 1 0 0 0 0 8 34 1 0 0 0 0 9 19 2 0 0 0 0 10 11 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 18 1 0 0 0 0 13 21 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 22 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 17 48 1 0 0 0 0 18 23 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 21 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 22 23 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 26 2 0 0 0 0 25 62 1 0 0 0 0 26 27 1 0 0 0 0 26 64 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 65 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 28 66 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 70 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 M END > <PUBCHEM_COMPOUND_CID> 6293947 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 7 3 11 4 12 8 9 10 5 6 2 13 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.68 13 0.34 17 0.14 19 -0.14 2 -0.68 21 0.49 23 0.28 25 -0.29 26 -0.29 27 0.14 3 -0.57 5 0.14 51 0.15 6 0.14 61 0.4 62 0.15 63 0.4 64 0.15 9 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 24 hydrophobe 1 29 hydrophobe 1 3 acceptor 3 28 30 31 hydrophobe 5 4 5 8 12 14 rings 6 4 5 6 9 10 11 rings 6 6 7 9 13 19 21 rings 6 7 13 15 18 22 23 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 31 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 5 > <PUBCHEM_CONFORMER_ID> 006009BB00000001 > <PUBCHEM_MMFF94_ENERGY> 91.2747 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.134 > <PUBCHEM_SHAPE_FINGERPRINT> 10076449 9 16200156504103142336 10554248 39 15791736278251723706 10595046 47 18411703162171315592 11135609 149 16372385023058631666 11963148 33 18130779058573603367 12166972 35 18259984881808398717 12236239 1 18334013848090403209 12516196 113 17917992784846086073 12838862 33 17240760718748190300 13533116 47 17749666286534267154 1361 4 18201722825646435983 13690498 29 18336819876060670709 13782708 43 17131557128549577239 14068700 675 18410011040401112189 14294032 229 18123756357874934801 14856354 85 15051732019487248901 15131766 46 13914610565707085334 15142383 8 12757147987650366654 15183329 4 17603862317491735687 15461852 350 18411989061301828228 1577012 14 18187644661784254993 17349148 13 18339088081457527105 18335252 98 18131072644798184735 18608769 82 17846778533464885327 18681886 176 18410005572701360073 20028762 73 18338514145015257471 20511986 3 18259978301691089028 21033648 29 12396586307605572260 21150785 3 18335420179676679043 21223535 225 15936679369209056237 21267235 1 18341048610666303987 21774942 28 14418676036278848231 23522609 53 18197527111129701753 23559900 14 18342736351327987392 23569917 315 18336549326390180034 24771293 8 18260835899445076708 2838139 119 15719108072523509093 3004659 81 18335138687135243639 3178227 256 14333128572713083006 335352 9 17967256399851208910 34797466 226 17418097633203407860 3633792 109 17967531233938301553 4325135 7 18343019986488436436 474113 269 15937234631155050448 484989 97 18043539515643124683 5104073 3 12894802363248912679 54039377 194 18339363072162878935 6004065 56 18336548317272734172 > <PUBCHEM_SHAPE_MULTIPOLES> 620.36 20.41 2.36 1.48 23.45 0.13 0.09 -6.82 6.11 2.12 -0.32 -1.38 -0.03 -1.37 > <PUBCHEM_SHAPE_SELFOVERLAP> 1302.838 > <PUBCHEM_SHAPE_VOLUME> 348.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM026778: 3,5-Dihydroxyergosta-7,22-dien-6-one
