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Showing structure for CHEM041711: (-)-medicarpin
14833388 -OEChem-03262308173D 32 35 0 1 0 0 0 0 0999 V2000 0.5508 1.1442 0.4382 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0656 -2.0518 -0.0226 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2744 0.6692 -0.4063 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8135 0.7966 -0.7077 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4067 0.1389 0.8499 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1162 -1.1675 0.3441 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8189 0.3563 0.3748 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5242 -0.9578 0.1546 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7090 0.4221 0.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5904 -0.7676 0.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6862 -2.1635 -0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5815 -1.8112 -0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4130 1.6210 0.3768 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9507 0.9975 0.0273 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9300 -0.6232 -0.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0303 0.1460 -0.2177 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8473 -1.2471 -0.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7514 1.7638 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5071 0.6461 -0.3543 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3983 2.0879 -0.3328 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4170 0.1330 1.9497 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3699 -3.1064 -0.4510 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4440 -2.8853 -0.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8463 2.4983 0.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0183 2.0771 0.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5141 -1.4960 -0.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6971 -1.8963 -0.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2046 2.7517 0.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1839 -0.0761 -0.9251 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4528 2.3296 -0.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1397 2.4640 0.6630 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8267 2.5835 -1.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 16 1 0 0 0 0 3 20 1 0 0 0 0 4 19 1 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 21 1 0 0 0 0 6 8 1 0 0 0 0 6 11 2 0 0 0 0 7 10 2 0 0 0 0 7 13 1 0 0 0 0 8 9 2 0 0 0 0 8 12 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 22 1 0 0 0 0 12 17 2 0 0 0 0 12 23 1 0 0 0 0 13 18 2 0 0 0 0 13 24 1 0 0 0 0 14 16 2 0 0 0 0 14 25 1 0 0 0 0 15 19 2 0 0 0 0 15 26 1 0 0 0 0 16 17 1 0 0 0 0 17 27 1 0 0 0 0 18 19 1 0 0 0 0 18 28 1 0 0 0 0 20 30 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 14833388 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.36 10 0.08 11 -0.07 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.08 17 -0.15 18 -0.15 19 0.08 2 -0.16 20 0.28 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.45 3 -0.36 4 -0.53 5 0.56 6 -0.17 7 -0.14 8 0.03 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 5 1 5 6 8 9 rings 6 2 5 6 7 10 11 rings 6 7 10 13 15 18 19 rings 6 8 9 12 14 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 3 > <PUBCHEM_CONFORMER_ID> 00E256EC00000002 > <PUBCHEM_MMFF94_ENERGY> 74.4167 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.838 > <PUBCHEM_SHAPE_FINGERPRINT> 10014705 185 18334577979386710032 10411042 1 17257654946453041930 10498660 4 18188203183378877261 11471102 20 18411700959227528594 11578080 2 16556762325562627531 11796584 16 13829835895332296821 12236239 1 17894908551079249088 12670546 177 18131631179482651173 12788726 201 17632020736578983009 12916748 109 18408890615985987585 14528608 73 18413109485326016676 14790565 3 18126013663351117625 15196674 1 18411138021752944219 15420108 30 16184123081928294378 15475509 84 11963383020918596486 17959699 21 18408605868413216712 18335252 98 18335425703442874547 200 152 17346878940324154923 20602899 9 16128658565293676919 20645477 56 18335701667221968897 20645477 70 18271527481630193062 20871999 31 18341887550074087407 21267235 1 18340776944160709243 21304253 335 18259710012338188036 221357 26 18201714025347746345 231179 274 17603580794679268373 23227448 37 18337393854271646780 23402539 116 18341325664834250957 23402655 69 18343301452848552814 23559900 14 18201432636201855816 2748010 2 17477196597385349435 296302 2 18407761438787099902 29717793 49 17775007839057599868 3004659 81 18337674114500878862 335352 9 18410013209464591686 34797466 226 17632303405931258212 34934 24 18409726287931227242 350125 39 18339930423776634337 3545911 37 18410014342365143208 3759504 43 17967254229885578323 4028521 119 18334009463334982325 4214541 1 18411419509598492136 4340502 62 16660648427597890539 474 4 17749395901036429220 495365 180 17489291019570116898 5104073 3 18408325475567792578 633830 44 18337389327418691367 67856867 119 18410284792920616570 6786 2 12890068926957517467 69090 78 18412824664089662803 9709674 26 18342463633715889398 9981440 41 18262518234018878866 > <PUBCHEM_SHAPE_MULTIPOLES> 388.11 10.91 2.15 0.72 1.46 0.25 -0.02 -5.37 2.81 0.55 0.06 -0.12 -0.04 -0.12 > <PUBCHEM_SHAPE_SELFOVERLAP> 880.951 > <PUBCHEM_SHAPE_VOLUME> 204.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM041711: (-)-medicarpin