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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 FDB021970 (16beta-Hydroxyestradiol)
68929 -OEChem-09232115463D 45 48 0 1 0 0 0 0 0999 V2000 -4.7935 1.4098 -0.1093 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9042 -1.2059 -0.8620 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0944 -0.0318 -0.5248 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3990 0.7330 -0.0909 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7526 -0.5407 0.4923 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2979 -0.7018 0.0515 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5204 0.5140 0.5836 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8256 0.5624 0.4746 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6340 1.9456 0.4568 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7621 -1.6394 0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1333 -0.9432 0.3012 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1252 1.8592 0.1544 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3350 -1.9935 0.5722 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4160 0.8029 -1.6380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0030 0.3720 0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7324 -2.1596 -0.0174 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5656 -0.9014 0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8608 1.4863 0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9402 -1.0206 -0.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2260 1.3527 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7654 0.1002 -0.2665 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7431 -0.4579 1.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2479 -0.7283 -1.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4745 0.4885 1.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8071 0.7860 1.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7632 2.0092 1.5452 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0394 2.8776 0.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6064 -2.0456 -0.8414 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6793 -2.4716 0.8721 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6919 -1.3166 1.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0539 2.0326 -0.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3540 2.6928 0.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2677 -2.8681 0.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3922 -1.9695 1.6682 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4132 0.8325 -2.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9282 -0.0496 -2.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9343 1.7080 -1.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6427 -2.4781 -1.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2487 -2.9599 0.5266 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6605 1.1502 0.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0264 -2.1689 -0.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4868 2.4820 0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3682 -2.0000 -0.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8562 2.2381 0.0052 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5115 0.8462 -0.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 40 1 0 0 0 0 2 11 1 0 0 0 0 2 41 1 0 0 0 0 3 21 1 0 0 0 0 3 45 1 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 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 23 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 7 24 1 0 0 0 0 8 11 1 0 0 0 0 8 25 1 0 0 0 0 9 12 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 16 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 18 42 1 0 0 0 0 19 21 2 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 68929 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.68 11 0.28 15 -0.14 16 0.14 17 -0.14 18 -0.15 19 -0.15 2 -0.68 20 -0.15 21 0.08 3 -0.53 40 0.4 41 0.4 42 0.15 43 0.15 44 0.15 45 0.45 7 0.14 8 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 donor 5 4 5 8 10 11 rings 6 15 17 18 19 20 21 rings 6 4 5 6 7 9 12 rings 6 6 7 13 15 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <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> 9 > <PUBCHEM_CONFORMER_ID> 00010D4100000001 > <PUBCHEM_MMFF94_ENERGY> 77.655 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.78 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18335135371457453468 10616163 171 18413392033654245399 10967382 1 18410857637972038634 11471102 20 18411981351766842778 11578080 2 17170103742650267783 12011746 2 18409724093387529519 12236239 1 17418096528763329464 12403259 226 18337104558803379688 12403259 415 18408880763489746752 12403260 363 18409165494267575488 12403814 3 17603584115095254669 12788726 201 17559113168977556313 128620 24 17894915117878555140 13224815 77 18410567383855328050 13288520 33 18343023315578376295 13862211 1 18411415129159475562 14787075 74 18337109063490616403 14790565 3 18411428305813483465 15196674 1 18411138038958966410 15536298 74 18343021094811246000 16945 1 18193550077963854571 17349148 13 18334853914108699704 18186145 218 18408317783418410572 18681886 176 18412823621203881416 19591789 44 18267585891020639874 200 152 18131913766829491435 20645477 70 18271527503163051790 21267235 1 18339932601188266907 21709351 56 18408318895493317324 221357 26 18343584036232891324 23402539 116 18412823590537580644 23402655 69 18341612581524021289 23557571 272 18341901804627125814 23559900 14 18342172302279728032 25 1 18409446964738367650 2748010 2 18266733773851267840 2871803 45 18409444795326169970 296302 2 18260550000445464923 3004659 81 18261398807134074782 3323516 105 18412824711281432336 335352 9 18411139099852915876 34934 24 18337952290673317139 350125 39 18410014325823882880 351380 180 18411138039470688746 3545911 37 18409169895933820537 4028521 119 18334010579614925101 4214541 1 18411702079892330505 474 4 17821737151799313684 474229 33 18409731789752808274 4990 188 18059863861189250814 5104073 3 18410012121830102963 542803 24 17530967986098215892 58051976 378 18412827954287585380 59755656 215 18410016511782947158 6138700 20 18338240350294445502 633830 44 18343578555859967996 69090 78 18342175600482067754 9709674 26 18411708659798357458 > <PUBCHEM_SHAPE_MULTIPOLES> 414.56 10.29 2.12 0.86 4.14 0.19 0.21 -0.29 1.74 -0.27 -0.16 -0.44 -0.08 0.11 > <PUBCHEM_SHAPE_SELFOVERLAP> 903.528 > <PUBCHEM_SHAPE_VOLUME> 224 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB021970 (16beta-Hydroxyestradiol)