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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM044528: Androst-4-ene-3,17-dione, 9-hydroxy-
160526 -OEChem-10101915503D 48 51 0 1 0 0 0 0 0999 V2000 0.4856 -0.4735 -1.3319 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8386 -1.1183 -0.9226 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3169 0.0174 -1.2558 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2620 -0.4712 0.0930 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6016 0.8112 0.4152 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9479 0.7018 -0.3112 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7472 -0.5275 0.1718 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6754 -0.3996 0.8051 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5509 -1.7643 0.4095 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9659 -1.7807 -0.2116 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1441 2.1071 0.0555 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9522 1.8473 -0.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3177 0.9432 0.4162 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5100 2.1783 0.7395 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0325 -0.2597 -0.5901 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2145 1.2253 -0.8602 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6271 -1.5862 0.4512 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1253 -0.5455 1.6656 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5234 -0.4561 2.3514 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4489 -1.4155 -0.8152 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4754 1.0737 -0.2515 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1900 -0.1070 -0.7816 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8001 0.8537 1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7291 0.5811 -1.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6379 -1.9082 1.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0280 -2.6406 0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8868 -1.8601 -1.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4979 -2.6828 0.1148 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4461 2.9736 0.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2598 2.2037 -1.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6294 2.7249 -0.8111 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1335 2.1671 0.7894 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3898 2.2765 1.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0209 3.0909 0.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2436 1.3866 -1.9416 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1225 1.6023 -0.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0805 -2.5330 0.4047 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3498 -1.7162 1.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7415 0.3132 1.9526 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7190 -1.4391 1.8942 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2541 -0.5581 2.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4787 -0.2402 2.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7992 0.2607 2.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2090 -1.4515 2.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0075 0.3032 -1.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8288 -1.4484 -1.7154 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1805 -2.2286 -0.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8906 2.0451 -0.4982 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 45 1 0 0 0 0 2 15 2 0 0 0 0 3 22 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 5 23 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 6 24 1 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 7 18 1 0 0 0 0 8 13 1 0 0 0 0 8 17 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 14 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 16 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 14 1 0 0 0 0 13 21 2 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 20 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 22 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 160526 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 3 2 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.68 13 -0.28 14 0.14 15 0.45 16 0.06 2 -0.57 20 0.06 21 -0.14 22 0.49 3 -0.57 4 0.28 45 0.4 48 0.15 7 0.06 8 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 5 6 7 12 15 16 rings 6 4 5 6 7 9 10 rings 6 4 5 8 11 13 14 rings 6 8 13 17 20 21 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <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> 10 > <PUBCHEM_CONFORMER_ID> 0002730E00000001 > <PUBCHEM_MMFF94_ENERGY> 73.2974 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.705 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18040713701580697265 10498660 4 18113890533799524989 10759866 29 17677327204186209848 10863032 1 18113339682615605802 10967382 1 18338227267069220257 12011746 2 18408882945227203229 12236239 1 17749384850249041978 12403259 415 18409160022490101677 12553582 1 18342181050700374376 12788726 201 18196652887104390977 13134695 92 16558747944799001696 13140716 1 18265890263823276617 13221675 6 18409165553753435512 13224815 77 17967816046040953561 13944108 23 16461622233258044797 14223421 5 18120936376119398899 14790565 3 17836657318235800953 15163728 17 16155371089396344175 15196674 1 18411133623811882725 15238133 3 17968923198268265552 15536298 74 18272080643010053912 15848702 151 17489318459551681583 16752209 62 18338787923504915313 16945 1 18337668744973860736 17349148 13 17203610402098188591 1813 80 14189581832138296200 18186145 218 18131628985002289107 19862831 5 18408885118122055912 200 152 17275107227714702030 20645477 70 18272647982583569164 20871999 31 18409451375194871126 21069387 34 14908174261555989182 21267235 1 18412834598248850263 21637258 2 15913333434400077942 221357 26 18341608218343845893 22393880 68 18337660971499864381 23175994 123 16988852674258803840 23402539 116 18202005387101516420 23419403 2 15956478488820911284 23493267 7 17967536761434293171 23559900 14 18272642480635634248 2748010 2 18337099142306216193 2838139 119 16081948078078975660 296302 2 14562530686652236825 3004659 81 18261676957510855222 3323516 105 18411141363638258288 34934 24 18411129264784002712 350125 39 18410296879069577769 4280585 95 17406564606669135998 4340502 62 16153716388151221833 474 4 16805895081990079676 4990 188 18342739606960176612 5104073 3 18410290289697839361 633830 44 17894911879652796140 6786 2 11550569473520570920 7364860 26 18129656547110405440 74978 22 18341326781710468011 9709674 26 18267579289982726019 > <PUBCHEM_SHAPE_MULTIPOLES> 435.14 8.49 2.04 1.35 0.09 0.44 -0.54 -0.39 3.4 0.2 -0.08 -0.35 -0.24 0.3 > <PUBCHEM_SHAPE_SELFOVERLAP> 943.486 > <PUBCHEM_SHAPE_VOLUME> 235.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM044528: Androst-4-ene-3,17-dione, 9-hydroxy-
