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Showing structure for CHEM029893: 1alpha,15-Dihydroxymarasmene
131751903 -OEChem-03252313333D 41 44 0 1 0 0 0 0 0999 V2000 -1.8735 -1.1695 1.2280 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6264 -0.3276 -0.1704 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7184 -1.4334 -2.2472 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2458 -1.7304 2.0142 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0038 -0.4017 -0.1273 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9088 0.8807 -0.2788 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3458 -0.0768 -0.7868 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4145 0.7011 0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6931 -1.6135 -0.8259 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4937 -0.7444 1.3151 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3461 -0.9818 -0.1129 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2531 2.1666 0.3007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9878 -0.5464 -0.5939 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9365 1.2402 -0.4054 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1512 -1.8085 -0.3979 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2306 2.2607 0.0902 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4110 1.0794 -0.4014 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2390 1.9204 -0.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6480 0.5847 1.6391 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9355 1.0661 -1.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3672 -0.1698 -1.8777 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1265 -2.5322 -0.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4928 0.1520 1.9434 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4246 -1.9648 -0.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7109 3.0489 -0.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4337 2.2423 1.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0116 -0.7434 -0.2503 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0681 -0.3452 -1.6708 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -2.6095 -0.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2142 -2.1358 0.6433 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7373 3.1534 0.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9075 1.6457 0.3913 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8486 1.3358 -1.3705 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0862 2.1069 -1.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3120 1.7565 -0.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9713 2.8329 0.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3127 1.4776 2.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7169 0.4702 1.8576 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1484 -0.2754 2.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0783 -2.2463 -2.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1237 -1.5664 2.9646 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 11 1 0 0 0 0 2 17 1 0 0 0 0 3 9 1 0 0 0 0 3 40 1 0 0 0 0 4 10 1 0 0 0 0 4 41 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 20 1 0 0 0 0 7 11 1 0 0 0 0 7 14 1 0 0 0 0 7 21 1 0 0 0 0 8 13 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 15 1 0 0 0 0 9 22 1 0 0 0 0 10 23 1 0 0 0 0 11 24 1 0 0 0 0 12 16 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 15 1 0 0 0 0 13 27 1 0 0 0 0 13 28 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 29 1 0 0 0 0 15 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 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131751903 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.56 10 0.56 11 0.56 12 0.14 14 -0.28 16 -0.29 17 0.42 2 -0.56 3 -0.68 31 0.15 4 -0.68 40 0.4 41 0.4 7 0.14 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 3 8 18 19 hydrophobe 5 1 5 7 10 11 rings 5 2 7 11 14 17 rings 6 5 6 7 12 14 16 rings 6 5 6 8 9 13 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 07DA5FDF00000001 > <PUBCHEM_MMFF94_ENERGY> 70.1637 > <PUBCHEM_FEATURE_SELFOVERLAP> 56.846 > <PUBCHEM_SHAPE_FINGERPRINT> 10863032 1 18113616832692144040 10948715 1 18260827150316469868 10967382 1 18341049717491272485 11132069 177 18411128143465495449 12423570 1 17912631694660361459 12491281 212 17987810591999059561 13140716 1 18198341749674840105 13172582 1 18128527357115890152 14251745 187 18339366241104379680 144361 1 18200309901316209672 14787075 74 18043814410228218651 14817 1 17389962367293187810 15219456 202 18410860962023472575 15309172 13 18129108994450910868 15775835 57 17917710253302048284 15881359 60 18054784250328146778 16945 1 18340197617491310861 18186145 218 17967810522634058661 20511035 2 18199456676377896372 20691752 17 17823422600156697189 20905425 154 18268138760780626484 21501502 16 18198630938449724380 21947302 44 18411700950352692526 22344851 341 18263355885199762217 22802520 49 18269004097806114056 2334 1 18413388717749524005 23419403 2 14292687667027648996 23493267 7 18041568056565193512 23558518 356 18265903457910542680 23559900 14 18335138662098442046 2748010 2 18341896268445910452 3286 77 17346877840891648440 353137 74 18263359192440864729 528886 8 18130497604500879343 > <PUBCHEM_SHAPE_MULTIPOLES> 367.53 4.79 2.29 1.41 0.81 0.52 -0.31 1.01 0.34 -0.48 0.09 -0.41 -0.7 0.47 > <PUBCHEM_SHAPE_SELFOVERLAP> 801.059 > <PUBCHEM_SHAPE_VOLUME> 197 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM029893: 1alpha,15-Dihydroxymarasmene
