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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM040993: 4-Methoxy-17beta-estradiol
68578 -OEChem-12242201093D 48 51 0 1 0 0 0 0 0999 V2000 5.5722 0.7688 0.5324 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0907 -1.5734 0.0751 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3883 0.8467 0.1758 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1417 0.4609 0.2518 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3724 -0.6679 -0.4636 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8836 -0.6601 -0.1177 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2689 0.6926 -0.5895 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5666 0.1404 -0.2387 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5795 1.8029 -0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2038 -1.9115 -0.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0573 1.8995 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6545 -1.3958 -0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1208 -1.8101 -0.7779 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0806 0.4093 1.7999 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2378 0.7294 -0.3482 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3211 -1.8283 -0.2795 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9773 -0.4696 -0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9391 1.9476 -0.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3698 -0.4200 -0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3239 1.9822 -0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0391 0.7990 -0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8148 -1.7426 1.2897 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4481 -0.5089 -1.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7587 -0.7626 0.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3820 0.7449 -1.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6951 0.4552 -1.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7821 1.9279 -1.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0785 2.6380 0.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0657 -2.6909 -0.9180 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9435 -2.3431 0.8110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8394 2.0081 1.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7247 2.8301 -0.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1783 -1.7277 0.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2151 -1.7893 -1.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5849 -2.7766 -0.5519 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1378 -1.6952 -1.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6519 1.2372 2.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0616 0.4930 2.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4993 -0.5174 2.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3406 -2.2375 0.7389 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8931 -2.5091 -0.9214 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4311 0.4451 0.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4242 2.8965 -0.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8292 2.9440 -0.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6739 1.7763 0.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3740 -1.1802 2.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7909 -2.8050 1.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8603 -1.4554 1.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 42 1 0 0 0 0 2 19 1 0 0 0 0 2 22 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 23 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 24 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 7 25 1 0 0 0 0 8 12 1 0 0 0 0 8 26 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 16 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 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 40 1 0 0 0 0 16 41 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 18 43 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 68578 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.68 15 -0.14 16 0.14 17 -0.14 18 -0.15 19 0.08 2 -0.36 20 -0.15 21 0.08 22 0.28 3 -0.53 42 0.4 43 0.15 44 0.15 45 0.45 7 0.14 8 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 donor 5 4 5 8 10 12 rings 6 15 17 18 19 20 21 rings 6 4 5 6 7 9 11 rings 6 6 7 13 15 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 5 > <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> 00010BE200000001 > <PUBCHEM_MMFF94_ENERGY> 86.0772 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.695 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18339350972923222800 10616163 171 18411420652076033110 10646746 165 18340487776897149324 10967382 1 18339923723110759292 11132069 177 18410853248652690005 11552529 35 16486401239322182279 11578080 2 13397537583913121608 11796584 16 17023181682495056099 12011746 2 18341333305887064716 12107183 9 17615121092498890864 12236239 1 17748827423771152460 12251169 10 18410008844875634796 12403259 226 18411978087618591221 12403259 415 18131348626543203544 12507560 40 18413670210032522430 12596602 18 17458344173499611152 13140716 1 18051130598895690074 13224815 77 18409444786862725607 13583140 156 17131541838608291439 13675066 3 18272647960965995784 14341114 176 18410863126803151249 14420673 8 18193278481797767458 14790565 3 17616819172619511188 14866123 147 16831227494675800434 15196674 1 18411418393139168862 15256400 18 18412545375177368461 15536298 74 18343018869986590174 15788980 27 16371004083466065622 1601671 61 18410856555941220236 16945 1 18268699675093402180 17492 89 18335143141264561387 17804303 29 18411421721601783717 1813 80 17240484697789024444 18186145 218 16845283960520593250 19591789 44 18338797814772789710 200 152 17917423220938402013 20028762 73 18128538361150203119 20261772 1 18272090547426275543 20510252 161 18343584014489114153 21033648 29 17917415515139449417 21065199 12 18412543206297998736 21267235 1 18409739468800827798 21421861 104 17897152543064851618 21682296 61 17986682480015618510 221490 88 18408328803945795992 22182313 1 18271253707508407711 22854114 59 18273215304655188635 23402539 116 18341606040695044303 23559900 14 18339642235502406222 2748010 2 18268989799828331052 335352 9 18338800009658697295 34934 24 18341324557429118078 350125 39 18411141358958604437 351380 180 18411135831604245567 3545911 37 18413107234188094988 4214541 1 18410012100487329237 495365 180 17060040559200213202 5104073 3 18411698747261265250 59755656 215 18265051341146917485 69090 78 18272645744805277279 77779 3 18410293584190942652 9709674 26 18408890667288569023 > <PUBCHEM_SHAPE_MULTIPOLES> 435.14 10.73 2.3 0.93 0.93 0.05 0.34 0.92 2.27 0.81 -0.11 -0.2 0.1 0.86 > <PUBCHEM_SHAPE_SELFOVERLAP> 945.438 > <PUBCHEM_SHAPE_VOLUME> 237.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM040993: 4-Methoxy-17beta-estradiol
