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Showing structure for CHEM016058: Dibenz[
c
,
h
]acridine
9178 -OEChem-10091911133D 35 39 0 0 0 0 0 0 0999 V2000 0.0000 -0.4000 -0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1845 0.2531 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1845 0.2531 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2155 1.6561 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2156 1.6561 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4111 -0.4475 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4110 -0.4474 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.3453 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6427 0.2571 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6427 0.2570 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4335 2.3475 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4335 2.3474 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6372 1.6533 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6372 1.6532 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4625 -1.8577 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4625 -1.8577 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8578 -0.4481 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8577 -0.4481 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6779 -2.5454 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6779 -2.5453 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8747 -1.8410 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8746 -1.8410 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.4351 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4551 3.4353 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4552 3.4352 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5682 2.2158 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5682 2.2158 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5475 -2.4477 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5476 -2.4477 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8067 0.0847 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8067 0.0847 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6858 -3.6314 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6859 -3.6314 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8209 -2.3737 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8209 -2.3735 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 3 5 2 0 0 0 0 3 7 1 0 0 0 0 4 8 2 0 0 0 0 4 11 1 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 6 9 1 0 0 0 0 6 15 2 0 0 0 0 7 10 1 0 0 0 0 7 16 2 0 0 0 0 8 23 1 0 0 0 0 9 13 1 0 0 0 0 9 17 2 0 0 0 0 10 14 1 0 0 0 0 10 18 2 0 0 0 0 11 13 2 0 0 0 0 11 24 1 0 0 0 0 12 14 2 0 0 0 0 12 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 19 1 0 0 0 0 15 28 1 0 0 0 0 16 20 1 0 0 0 0 16 29 1 0 0 0 0 17 21 1 0 0 0 0 17 30 1 0 0 0 0 18 22 1 0 0 0 0 18 31 1 0 0 0 0 19 21 2 0 0 0 0 19 32 1 0 0 0 0 20 22 2 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9178 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 29 1 -0.62 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 0.31 20 -0.15 21 -0.15 22 -0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 0.31 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 8 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 6 1 2 3 4 5 8 rings 6 2 4 6 9 11 13 rings 6 3 5 7 10 12 14 rings 6 6 9 15 17 19 21 rings 6 7 10 16 18 20 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <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> 1 > <PUBCHEM_CONFORMER_ID> 000023DA00000001 > <PUBCHEM_MMFF94_ENERGY> 78.0014 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.56 > <PUBCHEM_SHAPE_FINGERPRINT> 10616163 171 18412827984009887391 10622 236 17629177584726632455 10693767 8 17983837138151595639 10967382 1 18266458891580758500 1100329 8 18196656203066796833 11405975 8 18341897363815740177 11963148 33 17975689807743496378 12107183 9 17979921505685205505 12403259 226 18410569591400745316 12633257 1 18271537390156193873 13140716 1 18342459196872007505 13167823 11 18410854360616884803 13533116 47 18270679882882239771 13544653 18 18335426815327298291 13583140 156 17845919827499501000 138480 1 14880034022285416105 14341114 176 18411987952815085065 14866123 147 17406276525546478448 15196674 1 18410573985151710981 15352361 1 18410855460165338415 15442244 35 18411139095505265800 15536298 74 18413106177905786456 17492 89 18410293631188319123 17804303 29 18340770355728187557 17857418 61 18411133640896838803 1813 80 17385723607848900284 19141452 34 18338238141963681169 19591789 44 18410573985151743463 200 152 18201717353451242873 20261772 1 17917708032672419086 20281475 54 18410578387498581076 20645477 70 18334853965421538194 21065198 57 18411418392986636177 21267235 1 18410864260516411138 21279426 13 18335976494364570869 21673915 165 18410854390913491690 221490 88 18408890667515045706 22393880 68 17968646143071020765 23559900 14 18411410713553280648 2871803 45 18334008423530916419 3004659 81 18187361038785942878 335352 9 18338797819600221365 3421961 26 18340484560214622976 350125 39 18411421712922262560 4214541 1 18410856521169758689 4280585 95 17764882295076858470 46194498 28 17315063596775499207 463206 1 18195808694091767591 5104073 3 18342175557289646672 633830 44 16805332071427671980 6823239 73 18059025964921093798 9709674 26 18335143136774097067 9981440 41 17398391313289000280 > <PUBCHEM_SHAPE_MULTIPOLES> 447.77 10.55 3.15 0.61 0 0.11 0 5.62 0 0 0 0 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 1045.44 > <PUBCHEM_SHAPE_VOLUME> 225.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM016058: Dibenz[<i>c</i>,<i>h</i>]acridine
