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Showing structure for CHEM032141: Uralenolide
131752468 -OEChem-03242321543D 78 83 0 1 0 0 0 0 0999 V2000 -6.0060 -0.8200 -0.6384 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0268 1.8077 -0.8794 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1450 -0.7721 -1.3758 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7596 1.0822 -1.6845 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7411 -0.7845 -0.0221 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9272 0.7927 -0.0823 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4305 0.5696 0.3961 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6931 -0.8559 0.7216 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7586 -0.4646 0.3604 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6767 -1.9503 0.3845 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3172 -0.3720 0.1094 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1219 -1.7904 -0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5041 2.0557 0.6553 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5758 0.3202 0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3692 -2.2439 0.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6073 -1.1855 -0.1034 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8946 0.1857 -0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8443 1.0821 0.3332 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8711 -2.2080 0.7918 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5137 -0.8741 -1.5677 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4784 1.7273 0.1730 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9173 1.8980 1.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9990 1.0669 -1.6017 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5738 -0.6780 2.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0771 -1.0801 0.4344 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8573 1.5967 0.1056 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8172 1.3765 -0.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2375 1.2077 0.2350 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.2723 0.1367 1.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7464 -0.9187 -1.2682 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0181 -1.2704 1.1699 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6042 -1.6990 -1.5650 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1050 0.5366 -0.8114 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8452 2.5253 0.6964 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5471 0.5262 1.4884 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6479 -0.4917 1.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2858 -2.9025 0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7115 -2.0461 1.4751 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6930 -2.6389 0.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1635 -1.8838 -1.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8635 2.3426 1.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4877 2.9228 -0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2066 -2.6524 -0.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9155 -2.9801 1.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8350 1.0478 0.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2804 -3.2134 0.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0582 -1.9885 1.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0629 0.0300 -1.9864 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1323 -1.7087 -1.8463 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4312 -1.0562 -2.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8950 2.7264 0.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3339 2.9002 1.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8569 1.4273 2.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0209 0.1562 -2.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8956 1.6227 -1.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1560 1.6746 -1.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0633 -1.4455 2.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5512 -0.7525 2.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1829 0.2974 2.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3987 -1.9985 0.9370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4157 2.5043 -0.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4036 2.2927 0.0687 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8674 1.5285 -1.4468 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5136 0.2533 2.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2583 0.1002 1.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2786 -0.3778 -2.0935 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5104 -1.9821 -1.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7453 -0.9688 2.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7486 -2.3250 1.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1104 -1.2097 1.1030 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1102 -2.6683 -1.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1084 -1.0053 -2.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5909 -1.8235 -1.9589 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2859 2.9420 1.5408 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8869 2.3971 1.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8412 3.2650 -0.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3930 2.6796 -0.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4063 -1.1213 -2.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 33 1 0 0 0 0 2 18 1 0 0 0 0 2 77 1 0 0 0 0 3 30 1 0 0 0 0 3 78 1 0 0 0 0 4 33 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 6 23 1 0 0 0 0 7 21 1 0 0 0 0 7 35 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 24 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 36 1 0 0 0 0 10 12 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 18 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 22 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 17 2 0 0 0 0 14 26 1 0 0 0 0 15 19 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 16 25 1 0 0 0 0 16 32 1 0 0 0 0 17 27 1 0 0 0 0 18 22 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 26 2 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 29 1 0 0 0 0 25 60 1 0 0 0 0 26 61 1 0 0 0 0 27 28 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 29 1 0 0 0 0 28 33 1 0 0 0 0 28 34 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 31 70 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 32 73 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 34 76 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131752468 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 4 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 -0.43 14 -0.14 16 0.14 17 -0.28 18 0.28 2 -0.68 21 -0.29 25 0.28 26 -0.15 27 0.14 28 0.06 3 -0.68 30 0.28 33 0.66 4 -0.57 51 0.15 61 0.15 7 0.14 77 0.4 78 0.4 8 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 6 5 6 7 9 10 12 rings 6 5 7 8 14 21 26 rings 6 6 9 11 13 18 22 rings 6 8 14 15 16 17 19 rings 8 1 16 17 25 27 28 29 33 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 34 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 8 > <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> 07DA621400000001 > <PUBCHEM_MMFF94_ENERGY> 160.567 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.8 > <PUBCHEM_SHAPE_FINGERPRINT> 10835480 77 18340482378572320344 10906281 52 18338532875219318762 11007060 377 18408324397937163345 12011746 2 18409735049738286118 12166972 35 18334862731640310516 12236239 1 18410011035203317618 12422481 6 17603583019598941719 12516196 113 15841549678043034819 12788726 201 18129382605184345289 13402501 40 18410292518769962832 13533116 47 17822568305724107058 13690498 29 17202189915138787359 13782708 43 17418087775836667543 13811026 1 18411695513203638338 13911987 19 16845296110830203336 14790565 3 18410012092303459833 14856354 85 14996289136892428747 14955137 171 12612748017135644678 15064981 113 17560514002815867349 15183329 4 18410573967976863218 15361156 5 18410300245569291532 15788980 27 18411418435925343851 15849732 13 16226054383271165599 17349148 13 18113620097030851680 18608769 82 18335705001198246451 20511986 3 18341880909685148723 21033648 29 17240750800935487573 21267235 1 18411142467898625035 21279426 13 18411419522488668786 21859007 373 17459734944234835877 23522609 53 18042994024120104628 23559900 14 18339921618814570432 23569914 152 16981825476212971781 23569943 247 17314777504424758898 24771293 8 18198894993947041720 2838139 119 18272084985781178697 3004659 81 18335141990698128892 32027 91 16843627997019557998 335352 9 18409448076739102724 34797466 226 17131838710784386144 350125 39 18335985281419427504 3633792 109 18342170017594282213 3680242 22 18187643561940370306 404807 14 17194623852909940470 4073 2 18187086212882915130 4144715 1 18043820989712175057 5104073 3 18335419084080256818 5283173 99 18412544292999006657 57816373 69 15625951881341093262 59755656 215 18409450254704415502 59755656 520 17167861963385868971 6086070 43 17846493785342942761 6328613 192 18335143115346882644 7226269 152 18333452032451635089 > <PUBCHEM_SHAPE_MULTIPOLES> 676.23 17.4 2.39 1.43 1.73 0.21 -0.08 3.8 -2.91 -0.31 0.27 0.07 -0.17 0.23 > <PUBCHEM_SHAPE_SELFOVERLAP> 1472.878 > <PUBCHEM_SHAPE_VOLUME> 362.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM032141: Uralenolide
