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Showing structure for CHEM010011: Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 2',4',5',7'-tetrabromo-4,5,6,7-tetrachloro-3',6'-dihydroxy-
83511 -OEChem-10091912263D 37 41 0 0 0 0 0 0 0999 V2000 4.4643 2.2240 -1.0998 Br 0 0 0 0 0 0 0 0 0 0 0 0 4.4692 -2.2166 -1.0980 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.2273 5.3528 1.1303 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.2370 -5.3537 1.1282 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.2033 0.0022 -2.5689 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.1099 -0.0024 1.3644 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1337 -0.0007 -3.7199 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.5916 -0.0067 -1.7624 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6417 -0.0013 2.0460 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5671 0.0021 -0.4668 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6759 -0.0024 3.1190 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9604 4.7156 -0.1629 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9688 -4.7108 -0.1629 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1201 -0.0005 0.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3812 -0.0012 -0.1236 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7015 1.2590 0.4873 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7034 -1.2585 0.4866 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4753 -0.0022 0.7227 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9760 1.1822 -0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9781 -1.1792 -0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0121 -0.0025 2.1019 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5632 -0.0008 -1.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2057 2.5259 0.8432 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2097 -2.5263 0.8418 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7786 -0.0027 0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7320 2.3381 -0.3078 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7364 -2.3338 -0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8696 -0.0013 -1.9953 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9629 3.6787 0.6280 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9691 -3.6778 0.6267 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9699 -0.0022 -1.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2254 3.5848 0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2318 -3.5815 0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7842 2.6100 1.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7803 -2.6125 1.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8064 4.4610 -0.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4565 -5.4774 0.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 3 29 1 0 0 0 0 4 30 1 0 0 0 0 5 22 1 0 0 0 0 6 25 1 0 0 0 0 7 28 1 0 0 0 0 8 31 1 0 0 0 0 9 14 1 0 0 0 0 9 21 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 21 2 0 0 0 0 12 32 1 0 0 0 0 12 36 1 0 0 0 0 13 33 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 15 22 1 0 0 0 0 16 19 1 0 0 0 0 16 23 2 0 0 0 0 17 20 1 0 0 0 0 17 24 2 0 0 0 0 18 21 1 0 0 0 0 18 25 1 0 0 0 0 19 26 2 0 0 0 0 20 27 2 0 0 0 0 22 28 2 0 0 0 0 23 29 1 0 0 0 0 23 34 1 0 0 0 0 24 30 1 0 0 0 0 24 35 1 0 0 0 0 25 31 2 0 0 0 0 26 32 1 0 0 0 0 27 33 1 0 0 0 0 28 31 1 0 0 0 0 29 32 2 0 0 0 0 30 33 2 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 83511 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 37 1 -0.11 10 -0.17 11 -0.57 12 -0.53 13 -0.53 14 0.71 15 -0.14 16 -0.14 17 -0.14 18 0.09 19 0.08 2 -0.11 20 0.08 21 0.63 22 0.18 23 -0.15 24 -0.15 25 0.18 26 0.11 27 0.11 28 0.18 29 0.11 3 -0.11 30 0.11 31 0.18 32 0.08 33 0.08 34 0.15 35 0.15 36 0.45 37 0.45 4 -0.11 5 -0.18 6 -0.18 7 -0.18 8 -0.18 9 -0.43 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 1 hydrophobe 1 10 acceptor 1 11 acceptor 1 12 donor 1 13 donor 1 2 hydrophobe 1 3 hydrophobe 1 4 hydrophobe 5 9 14 15 18 21 rings 6 10 14 16 17 19 20 rings 6 15 18 22 25 28 31 rings 6 16 19 23 26 29 32 rings 6 17 20 24 27 30 33 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 33 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 5 > <PUBCHEM_CONFORMER_ID> 0001463700000001 > <PUBCHEM_MMFF94_ENERGY> 96.2597 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.119 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 18043830881090669820 10721379 63 17910913042481071261 10764073 3 16472948881811738123 10930396 42 17975935918976766530 1100329 8 18337964475749243746 11115154 58 18050269385656174261 11578080 2 17822592563250916965 11725454 13 17606096602006729969 12156800 1 14738091589893049103 12160290 23 16904951965283779818 12553582 1 18268709398689052042 12788726 201 17184455526441541851 13009979 54 17346874546593924823 13140716 1 18265639704754664698 13583140 156 18411986897197440965 13782708 43 17822015358216586387 13911987 19 18189069628907230638 14415360 78 18050575341171381757 15219462 58 17903964129331201953 15274700 242 14294281293570057427 15324884 4 17749685102622336731 16728300 4 14147930810664087995 17980427 26 18125470646277093705 1813 80 17987794081944463311 19930381 70 18409172133896534209 20101258 96 17835244445977939082 23419403 2 17895777113446217602 23598288 3 17476090029057818542 238 59 18191561220348357269 350125 39 17042904949575668376 3886686 26 17622415648703782056 4409770 3 16827816294188965920 513202 73 17408256767210485766 57527295 17 18044081359731166079 59025328 239 17622681437541665663 6004065 56 18338785776005631354 70251023 43 18268988674615821807 > <PUBCHEM_SHAPE_MULTIPOLES> 681.03 7.76 6.69 2.44 5.92 0.02 1.17 -0.02 3.55 -8.87 -2.97 3.29 0 -0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 1452.142 > <PUBCHEM_SHAPE_VOLUME> 396.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM010011: Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 2',4',5',7'-tetrabromo-4,5,6,7-tetrachloro-3',6'-dihydroxy-
