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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM030732: (1S,2R,3S)-2,3-Dihydro-4-(4-hydroxyphenyl)-1H-phenalene-1,2,3-triol
74027047 -OEChem-09042108093D 39 42 0 1 0 0 0 0 0999 V2000 -1.1730 2.2480 -2.0013 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2456 1.8661 1.3268 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6453 2.4459 1.3359 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0470 0.4402 0.0253 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1534 2.3398 -0.5764 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0354 1.4547 -0.0100 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5390 1.9951 -0.0114 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3989 -0.0151 -0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7509 -0.4252 -0.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8119 0.5079 -0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6257 -0.9732 -0.0228 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0509 -1.8106 -0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1408 0.0589 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3228 -2.3307 -0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0061 -2.7471 -0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3891 -2.2311 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0303 -0.6053 -0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4266 -1.3024 0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7174 -0.4339 -1.2123 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6930 -0.4247 1.2035 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0670 -0.0823 -1.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0428 -0.0732 1.2158 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7297 0.0981 0.0140 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9247 3.3859 -0.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8583 1.6332 -0.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3120 2.5009 -0.6034 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9610 0.7726 0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1080 -3.0835 -0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2194 -3.8142 -0.0089 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6365 -3.2908 0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4584 -1.6410 0.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8577 2.8573 -2.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5414 2.7917 1.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5089 3.4086 1.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2153 -0.5701 -2.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1723 -0.5545 2.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5969 0.0499 -2.1396 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5477 0.0644 2.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3430 0.5231 0.9482 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 32 1 0 0 0 0 2 6 1 0 0 0 0 2 33 1 0 0 0 0 3 7 1 0 0 0 0 3 34 1 0 0 0 0 4 23 1 0 0 0 0 4 39 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 7 10 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 9 10 1 0 0 0 0 9 12 2 0 0 0 0 10 13 2 0 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 18 1 0 0 0 0 13 27 1 0 0 0 0 14 15 2 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 18 2 0 0 0 0 16 30 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 31 1 0 0 0 0 19 21 1 0 0 0 0 19 35 1 0 0 0 0 20 22 2 0 0 0 0 20 36 1 0 0 0 0 21 23 2 0 0 0 0 21 37 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 74027047 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 2 4 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.68 10 -0.14 13 -0.15 14 -0.15 15 -0.15 16 -0.15 18 -0.15 19 -0.15 2 -0.68 20 -0.15 21 -0.15 22 -0.15 23 0.08 27 0.15 28 0.15 29 0.15 3 -0.68 30 0.15 31 0.15 32 0.4 33 0.4 34 0.4 35 0.15 36 0.15 37 0.15 38 0.15 39 0.45 4 -0.53 5 0.28 6 0.42 7 0.42 8 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 donor 6 17 19 20 21 22 23 rings 6 5 6 7 8 9 10 rings 6 8 9 11 12 14 15 rings 6 9 10 12 13 16 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 3 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0469902700000001 > <PUBCHEM_MMFF94_ENERGY> 74.3331 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.896 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 18269536318329018354 10411042 1 17978791538862123183 10493431 412 18198072382802098993 10498660 4 18336827489787706420 10759866 29 18114176385590477314 10906281 52 18334871489431398819 1100329 8 18264774448963965651 11132069 177 18412265025640422751 11578080 2 13468203217762903577 11595378 159 18041823087422760928 11680986 33 17905044008310097803 12011746 2 18341604928351268383 12107183 9 17684919212271002298 12173636 292 18124596375334716405 12236239 1 17749387083674396178 12390115 104 18129394712808116913 12403814 3 17894632509231321877 12553582 1 18337105786821407907 13027679 85 18342454868172623009 13140716 1 18195250146864661035 13224815 77 18338234864818874506 14142880 1 18338519634389201901 14614273 12 18262512568608374541 14787075 74 18201151152265665672 14790565 3 18339093609476615097 15042514 8 18265617756760041043 15209289 33 18343022207334493155 16752209 62 18408602560924499402 16945 1 18341895178078091947 17349148 13 17094957745531254866 17357779 13 18270665576219680519 17804303 29 18341612676350957611 200 152 16587738741954879446 20028762 73 17913775183250813175 20510252 161 18342740693349655602 20600515 1 18267600154569821199 20691752 17 17751623567091092857 20715895 44 17462547430744373925 21029758 27 18187930646260491335 21033648 29 17060328613650070954 21267235 1 18337678628258481259 22907989 373 18115005434205400109 2297311 6 18342186591392977750 2334 1 17979070814946726011 23402539 116 18339636836417720758 23557571 272 18273503377355709356 23559900 14 18272093734872167174 238 59 16891143212263301653 2748010 2 18194955477779837815 283562 15 18412544293468160635 335352 9 18338514244706405751 34934 24 18336821997231474783 350125 39 18410858780723944401 469060 322 18261409857361864635 474 4 16951981763487670076 5104073 3 18340486660717654818 59755656 215 18341616967329910790 7097593 13 17536573137484466978 81228 2 18336555970524134235 > <PUBCHEM_SHAPE_MULTIPOLES> 449.85 8.79 2.75 1.13 8.94 0.3 -0.1 -0.63 0.28 -2.94 -0.07 0.6 0.52 -0.05 > <PUBCHEM_SHAPE_SELFOVERLAP> 1016.655 > <PUBCHEM_SHAPE_VOLUME> 235.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM030732: (1S,2R,3S)-2,3-Dihydro-4-(4-hydroxyphenyl)-1H-phenalene-1,2,3-triol