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Showing structure for CHEM025268: (1(10)E,4beta,5alpha,8beta)-4,5-Epoxy-1(10),11(13)-germacradien-12,8-olide
13817976 -OEChem-03242304483D 38 40 0 1 0 0 0 0 0999 V2000 2.4501 2.0020 1.0830 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7528 -0.8757 -0.3377 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4125 0.7061 -0.4862 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5898 1.3030 -0.1658 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2475 1.7941 0.3353 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2384 0.8930 0.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8567 0.5039 -0.0252 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1065 -0.0940 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2513 2.1207 -1.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3979 -0.9145 0.1650 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3732 -1.1057 -0.8948 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1312 1.2818 0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6414 -1.9868 -0.6362 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5336 -2.6018 0.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8197 -2.2338 -0.0675 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2561 0.3880 -0.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3439 2.5581 0.3921 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1823 -3.7385 1.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8000 2.6692 -0.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1898 1.4094 1.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7282 0.0032 1.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4860 0.6140 -1.0536 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0569 -0.3860 1.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1755 -0.1143 -0.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3308 2.1807 -1.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0896 1.6723 -2.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8671 3.1460 -1.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4645 -1.1913 1.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0866 -1.5364 -1.6083 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6017 -0.6177 -1.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3440 -1.5913 -1.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3386 -2.7965 -0.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5763 -2.7871 0.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5214 3.2180 0.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3418 2.9831 0.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5090 -3.3982 1.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0618 -4.1557 1.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2948 -4.5503 0.4530 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 10 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 8 1 0 0 0 0 4 9 1 0 0 0 0 5 6 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 12 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 13 1 0 0 0 0 10 28 1 0 0 0 0 11 15 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 16 1 0 0 0 0 12 17 2 0 0 0 0 13 14 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 15 2 0 0 0 0 14 18 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 18 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> 13817976 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 26 30 42 55 21 32 14 34 56 15 25 40 16 19 39 5 31 29 37 27 20 49 17 24 13 4 48 36 3 28 44 35 47 53 23 38 7 46 33 9 45 12 41 10 52 11 43 54 6 51 8 18 22 2 50 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.3 10 0.28 11 0.14 12 -0.12 13 0.14 14 -0.28 15 -0.29 16 0.71 17 -0.3 18 0.14 19 0.1 2 -0.43 3 -0.57 33 0.15 34 0.15 35 0.15 4 -0.04 5 -0.05 6 0.09 7 0.14 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 12 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> 00D2D87800000001 > <PUBCHEM_MMFF94_ENERGY> 40.9838 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 104564 63 17762063541919501430 10967382 1 18412543180454257393 11370993 70 18411410752466501044 12173636 292 18337668732284702973 12553582 1 17546449972873983691 12592029 89 18409168775332387683 12644460 14 18266186028736137457 13140716 1 18411700967495580361 13897977 150 18411417302307185375 14178342 30 18124302823025657000 14251717 144 18339920420344218575 16945 1 18202003282314223244 19591789 44 18267585882916287723 20645476 183 18043815496570205612 20645477 70 18200870682791220741 20905425 154 17982170015659495188 21501502 16 18197778800254298385 21524375 3 18412544314405134798 2255824 54 18263649480658448006 2334 1 18340207487241689481 23419403 2 13887936305435278520 23557571 272 17765997585944818688 238 59 18271516576517798295 25 1 18412265042725236102 257057 1 17326887379384858666 2748010 2 17262153039546242712 2897 32 18340209574896482182 43471831 8 18409440406307443563 474 4 18334298634734838293 5262128 65 17487357961884840430 543358 83 18053383202316697957 57483677 104 18342452625587511498 58051976 378 18341333378875674028 5939293 188 17982165613339089532 7364860 26 18269832021472070099 7832392 63 17837492942813840081 81228 2 17619618520537961443 > <PUBCHEM_SHAPE_MULTIPOLES> 352.82 5.57 3.77 0.96 2.73 2.44 0.03 -3.15 -1.32 -1.38 0.7 -0.37 -0.07 -0.27 > <PUBCHEM_SHAPE_SELFOVERLAP> 735.799 > <PUBCHEM_SHAPE_VOLUME> 202.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM025268: (1(10)E,4beta,5alpha,8beta)-4,5-Epoxy-1(10),11(13)-germacradien-12,8-olide