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Showing structure for CHEM024771: (S)-Pterosin A
5320779 -OEChem-09042103083D 38 39 0 1 0 0 0 0 0999 V2000 -1.8738 2.1829 0.0194 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2894 -0.3037 -1.8705 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2935 1.1200 0.3095 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8816 -0.0047 0.4644 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1812 -1.3924 0.5240 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7416 -1.0929 0.2438 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4977 0.2572 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7557 0.9773 0.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9236 0.0434 -0.6546 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5141 0.3567 1.8093 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7603 0.7611 -0.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3059 -1.9981 0.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8157 -0.1485 -0.3064 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5907 -1.5189 -0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2008 0.3368 -0.6007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9913 2.2165 -0.4678 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7197 -2.4965 -0.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9807 0.7038 0.6629 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5749 -2.0987 -0.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2751 -1.8488 1.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3502 1.0466 -0.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7359 -0.6671 -0.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9780 1.3491 1.7747 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2867 -0.3677 2.0892 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7642 0.3793 2.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1214 -3.0554 0.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1990 1.1727 -1.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7715 -0.4145 -1.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4137 2.8175 0.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0195 2.5450 -0.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6999 2.4910 -1.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5260 -2.2272 0.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3928 -3.5027 0.1265 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1092 -2.5689 -1.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9668 -0.2713 -2.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0725 -0.1482 1.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4999 1.5154 1.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2079 1.8959 -0.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 2 0 0 0 0 2 9 1 0 0 0 0 2 35 1 0 0 0 0 3 18 1 0 0 0 0 3 38 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 7 2 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 13 2 0 0 0 0 11 16 1 0 0 0 0 12 14 2 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 15 18 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5320779 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 2 4 7 5 8 9 6 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.57 11 -0.14 12 -0.15 13 -0.14 14 -0.14 15 0.14 16 0.14 17 0.14 18 0.28 2 -0.68 26 0.15 3 -0.68 35 0.4 38 0.4 4 0.06 5 0.14 6 -0.14 7 0.09 8 0.42 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 5 4 5 6 7 8 rings 6 6 7 11 12 13 14 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0051304B00000003 > <PUBCHEM_MMFF94_ENERGY> 55.628 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.6 > <PUBCHEM_SHAPE_FINGERPRINT> 10366900 7 18201432614594806248 10608611 8 18337674092440239536 10967382 1 18409174311234053802 10980938 120 18410580561131698062 11132069 177 18335140916550025572 11543360 7 16056881368400895758 11578080 2 17628884903937100793 12236239 1 17917997157650099491 124424 183 17312812805693740517 13140716 1 18120946262933576328 13296908 3 17895485725785331475 13380535 76 18408603690722483330 13583140 156 16805597113975156520 13675066 3 17313100878220123016 14144814 61 18410017610814150155 14576447 43 18129645535020058647 14787075 74 17845084237654668128 15196674 1 18337955593197245043 15209294 21 17988373589028316392 15219456 202 18334862662487699994 15309172 13 18409738377889593283 15375358 24 18260544519745376868 15536298 74 18342462491618247550 15775835 57 18060425698545695331 16945 1 18336837458448816327 17349148 13 18335968857200704526 18186145 218 18341625784464667822 19026448 5 17132116805648176150 200 152 18202275935855376037 20279233 1 18040437689607422379 204376 136 18338237175859315960 20510252 161 18342181016145853552 20645477 70 18337950069911974927 21501502 16 18268710502510821832 22182313 1 18188494549316643204 2334 1 17760938736923117228 23402539 116 18340479049587030924 23419403 2 15513271695520713755 23463225 33 18260550022152345050 23493267 7 17095233735745395481 23557571 272 14908190758878768841 23559900 14 18268732635506070452 2748010 2 18191029997370988270 296302 2 18113893857956102959 34934 24 18410288112254998871 4072396 5 18188754103075622096 474 4 18200312246532286560 5104073 3 18264780874018360771 53812653 166 18342460365566952432 57005193 9 18408597084941248430 633830 44 18129958865668755700 7364860 26 18270966731011263414 77492 1 17917993841460820599 9709674 26 18410859828289737174 > <PUBCHEM_SHAPE_MULTIPOLES> 352.82 7.37 2.19 1.07 3.42 0.35 0.01 -1.53 -0.69 1.22 0.06 -1.07 -0.05 0.1 > <PUBCHEM_SHAPE_SELFOVERLAP> 753.666 > <PUBCHEM_SHAPE_VOLUME> 201 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM024771: (S)-Pterosin A
