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Showing structure for CHEM003650: Equilenin
444865 -OEChem-03112020103D 38 41 0 1 0 0 0 0 0999 V2000 -4.9363 -1.1606 -0.1013 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8363 -0.0720 0.2220 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5971 -0.5817 0.2301 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0015 0.6835 -0.4208 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9934 -1.7709 -0.5039 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9401 1.8027 0.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0659 -0.3030 -0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5137 0.7599 -0.2261 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3316 1.1855 -0.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4602 -1.7928 -0.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2459 -0.4391 -0.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4282 -0.6951 1.7561 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1341 1.9899 -0.1028 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6672 -0.3823 -0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2950 0.8822 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5201 2.0482 0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5021 -1.5247 -0.1406 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6924 0.9689 0.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8899 -1.4228 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4850 -0.1758 0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1298 0.6180 -1.5155 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2495 -1.7185 -1.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4171 -2.7183 -0.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8250 2.7146 -0.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7751 2.0725 1.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7121 1.3864 -1.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0363 1.5296 0.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0490 -2.3541 -1.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2240 -2.3524 0.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3808 -0.6748 2.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9458 0.1079 2.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8615 -1.6363 2.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4279 2.9195 -0.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9914 3.0246 0.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0818 -2.5233 -0.2366 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1739 1.9404 0.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4908 -2.3282 -0.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2246 -0.9635 0.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 20 1 0 0 0 0 2 38 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 12 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 21 1 0 0 0 0 5 10 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 9 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 8 11 2 0 0 0 0 8 13 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 14 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 16 2 0 0 0 0 13 33 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 34 1 0 0 0 0 17 19 2 0 0 0 0 17 35 1 0 0 0 0 18 20 2 0 0 0 0 18 36 1 0 0 0 0 19 20 1 0 0 0 0 19 37 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 444865 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 -0.57 10 0.14 11 -0.14 13 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.53 20 0.08 3 0.06 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.45 4 0.14 7 0.45 8 -0.14 9 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 2 donor 5 3 4 6 7 9 rings 6 14 15 17 18 19 20 rings 6 3 4 5 8 10 11 rings 6 8 11 13 14 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <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> 6 > <PUBCHEM_CONFORMER_ID> 0006C9C100000001 > <PUBCHEM_MMFF94_ENERGY> 66.4853 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.554 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18337943593918795072 10366900 7 17894631465263819906 10967382 1 18411699868100055254 11132069 177 18342454842233760726 11315181 36 18410012135142570696 12011746 2 18409444774067527213 12107183 9 17689433784906538386 12236239 1 17821728330179132838 12251169 10 18341613741244364606 12403259 226 18340481279192333761 12403260 363 18341328976792327029 12403814 3 17822006497524844708 128620 24 9583519823717624304 13140716 1 18196656417376785354 13288520 33 18411983550716264884 13675066 3 18335421296125569976 13862211 1 18411412921250899286 14115302 16 17313114067648132846 14790565 3 17833271205344214052 15042514 8 18267305524726175495 15099037 51 18409727348608652021 15196674 1 18411136909361455524 15309172 13 18272095993281178919 15375358 24 18412262805163338894 15442244 35 18411981355761201180 15536298 74 18342737425101030700 16945 1 18266184026595704749 17349148 13 17704071802345397447 17802600 8 18411979187029595941 17804303 29 18411983572017365805 1813 80 17385724682170901572 19141452 34 18272088322480177039 19591789 44 18338796706570831630 200 152 18131347514394378997 20028762 73 18058728138825137031 20510252 161 18201439116895840817 20645477 70 18341332206512911734 21033648 29 17774425127490372560 21267235 1 18411144640661550806 21279426 13 18121216485085272653 21421861 104 17824536371244617258 221490 88 18263087784640259442 23184049 59 18341897376505203119 23402539 116 18271799116514581581 23463225 33 18410012134873337516 23559900 14 18341043090467790408 26918003 58 17894349986429998282 2748010 2 18339364045938352284 3004659 81 18188211997284686614 335352 9 18411136892165976876 34934 24 18410005512271208690 350125 39 18411703192806052117 351380 180 18409446990434155939 4214541 1 18410573972430332957 474 4 17241617293824558276 4921388 177 15936704743089857089 5104073 3 18411136913640612368 69090 78 18342453755385716263 7364860 26 18268991062944880664 8809292 202 18187368756789251139 9709674 26 18410017636779502887 > <PUBCHEM_SHAPE_MULTIPOLES> 399.85 9.48 2.07 0.81 3.94 0.28 0.26 -0.87 0.56 -0.29 -0.15 -0.43 -0.14 0.17 > <PUBCHEM_SHAPE_SELFOVERLAP> 896.378 > <PUBCHEM_SHAPE_VOLUME> 213.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM003650: Equilenin
