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Showing structure for CHEM025269: (1beta,4E,8beta,10alpha)-1,10-Epoxy-4,11(13)-germacradien-12,8-olide
131751164 -OEChem-03242314043D 38 40 0 1 0 0 0 0 0999 V2000 -1.5321 2.5341 -0.8501 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5739 0.7817 1.1022 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5315 0.3621 -0.0376 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9420 1.6088 0.0921 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6801 1.1504 -1.1557 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5610 1.5422 0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1764 0.4259 0.9153 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0477 0.5616 -1.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5850 1.7652 1.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2534 -1.0042 0.3659 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9700 -0.9694 -1.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0283 -1.6221 -0.3228 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5029 -0.8914 -0.4476 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4481 -1.4653 0.3320 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1579 -1.7573 0.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3557 0.1386 0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4977 -1.6449 1.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8777 -1.5161 -1.5663 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1253 0.8013 -2.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9476 2.5093 0.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9220 1.4562 -0.9841 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7231 0.4151 1.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5738 0.8257 -2.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6449 0.9709 -0.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5656 0.8278 2.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0513 2.5202 2.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6273 2.0923 1.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5150 -1.6597 1.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3591 -1.3651 -1.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9723 -1.3856 -1.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2885 -2.6398 -0.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2059 -1.0768 -1.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9176 -2.1408 1.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0083 -0.6966 1.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0741 -1.9926 2.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2417 -2.3815 1.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2440 -2.2610 -2.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8269 -1.3033 -2.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 7 1 0 0 0 0 2 16 1 0 0 0 0 3 16 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 5 8 1 0 0 0 0 5 19 1 0 0 0 0 6 7 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 7 10 1 0 0 0 0 7 22 1 0 0 0 0 8 11 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 28 1 0 0 0 0 11 14 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 15 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 16 1 0 0 0 0 13 18 2 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131751164 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 5 23 39 7 24 32 37 38 21 19 8 13 26 22 34 16 33 35 29 1 36 9 20 17 27 31 28 30 4 15 2 12 11 18 6 25 14 10 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.3 10 0.14 11 0.14 12 0.14 13 -0.12 14 -0.28 15 -0.29 16 0.71 17 0.14 18 -0.3 19 0.1 2 -0.43 3 -0.57 33 0.15 37 0.15 38 0.15 4 -0.04 5 -0.05 6 0.09 7 0.28 8 0.09 9 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 1 3 acceptor 5 2 7 10 13 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 4 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 07DA5CFC00000003 > <PUBCHEM_MMFF94_ENERGY> 38.7994 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18259981548354159797 10759866 29 17895187801584939594 11132069 177 18127960004878850584 11640471 11 16443622389742446044 121448 382 17603588538695259594 13027679 85 18341330110684844105 13140716 1 17981323709797769594 13764800 53 18187364294608549607 14251745 187 18342168943129479434 14614273 12 18189047616671681055 14817 1 16740805136150545605 15775835 57 17823126852544375236 16945 1 18187916279478588291 17357779 13 18339913922396472447 17844478 74 18410578413326277275 19049666 15 18339362946580088310 20510252 161 18334859428419777651 20871999 31 18115007655183488013 21501502 16 18199750250235450602 22721475 48 18412261778528953041 22802520 49 18199194988015188854 2334 1 18340765944944389722 23402539 116 18339067289795309782 23493267 7 17895182312141916939 23557571 272 18339084890318159142 23559900 14 18338227160296586850 2748010 2 18412537700044313222 353137 74 18335978701123270355 81228 2 18335433360588419411 8809292 202 18337386041636574570 > <PUBCHEM_SHAPE_MULTIPOLES> 352.82 6.08 2.39 1.37 3.44 0.48 -0.05 -1.43 -0.33 -1.31 0.02 -0.57 0 1.12 > <PUBCHEM_SHAPE_SELFOVERLAP> 737.363 > <PUBCHEM_SHAPE_VOLUME> 201.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM025269: (1beta,4E,8beta,10alpha)-1,10-Epoxy-4,11(13)-germacradien-12,8-olide