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Showing structure for FDB002192 (Actinodaphnine)
5089476 -OEChem-03252306563D 40 44 0 1 0 0 0 0 0999 V2000 -0.3011 2.7563 -0.3799 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6356 3.2862 -0.2221 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2504 1.2429 0.2773 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8134 -1.3775 -0.4452 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2260 -3.0857 -0.0249 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1514 -2.1215 0.2561 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5832 -0.6672 0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0311 -2.4069 -0.6837 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5842 0.3311 -0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9610 -0.3367 0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0017 -1.4209 0.3442 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1513 -1.4208 -0.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4108 -2.7639 0.7698 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8401 -0.0773 -0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0514 1.6384 -0.1526 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3677 0.9958 0.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3943 1.9532 -0.0766 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4838 -1.8425 -0.5626 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9148 0.7922 0.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2411 0.3615 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5255 -0.9513 -0.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3019 3.7887 -0.4046 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7187 1.3260 1.6215 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8206 -2.2637 1.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2701 -2.3287 -1.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3905 -3.4306 -0.5169 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7629 -1.1208 1.0742 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4963 -1.5328 -0.6291 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9042 -4.0250 0.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1589 -2.7541 1.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1647 -3.5467 0.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4166 1.2691 0.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7068 -2.8721 -0.8328 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7440 1.8213 0.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2491 4.3060 -1.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0841 4.5094 0.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4047 -0.6222 -0.2844 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0851 0.3539 1.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9218 1.6822 2.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5446 2.0418 1.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 22 1 0 0 0 0 2 17 1 0 0 0 0 2 22 1 0 0 0 0 3 20 1 0 0 0 0 3 23 1 0 0 0 0 4 21 1 0 0 0 0 4 37 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 29 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 12 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 16 2 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 14 1 0 0 0 0 12 18 2 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 19 2 0 0 0 0 15 17 2 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 18 21 1 0 0 0 0 18 33 1 0 0 0 0 19 20 1 0 0 0 0 19 34 1 0 0 0 0 20 21 2 0 0 0 0 22 35 1 0 0 0 0 22 36 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5089476 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.36 10 -0.14 11 0.14 12 -0.14 13 0.27 15 0.08 16 -0.15 17 0.08 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 0.08 22 0.56 23 0.28 29 0.36 3 -0.36 32 0.15 33 0.15 34 0.15 37 0.45 4 -0.53 5 -0.9 6 0.41 7 -0.14 8 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 cation 1 5 donor 5 1 2 15 17 22 rings 6 12 14 18 19 20 21 rings 6 5 6 7 10 11 13 rings 6 6 7 8 9 12 14 rings 6 7 9 10 15 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <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> 9 > <PUBCHEM_CONFORMER_ID> 004DA8C400000001 > <PUBCHEM_MMFF94_ENERGY> 71.7769 > <PUBCHEM_FEATURE_SELFOVERLAP> 56.067 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 18267285592246711498 10411042 1 18265622167796897095 10608611 8 18341048502331960692 10616163 171 18410017593771755766 10670039 82 18263657302569881028 10906281 52 18338812177728632693 10967382 1 17834120027844986159 1100329 8 17976541938176720987 11370993 70 18121775036966172572 11578080 2 16987410153494662267 11595378 159 18188190088154915152 12035758 1 18335991952062574211 12173636 292 18265330608125647421 12403259 226 18342457049657072898 12403259 415 18272652320906654944 12553582 1 18193290808232100591 12730499 353 17398396326222729181 12788726 201 18187648076114327146 13140716 1 18267306417661920835 138480 1 16031266741919972269 14081887 123 18411130355389172088 14178342 30 18334284354353577642 14223421 5 18340772554899123198 14420673 8 18120925111206828058 14790565 3 17039803227147332509 15042514 8 18335991908617379387 15196674 1 18412266146526731670 16945 1 18121503457915839199 17357779 13 18339628053794721255 1813 80 17531247321912142719 20510252 161 18341895173313710969 22182313 1 18342465845581556678 2334 1 18411144662157473287 23366157 5 17177146480020158901 23402539 116 18341606040869416327 23557571 272 18340781406931936260 23558518 356 18261117335323073274 23559900 14 18412544276351334974 238 59 16311306928934305181 23845131 108 17689451390795889849 2748010 2 18412834581364451735 3091708 16 9132157072301199625 3117164 225 18047730643440794098 3187 122 18191568951463933448 335352 9 18194686955923436414 34934 24 18337383933219407243 350125 39 18267313027521682512 3524813 1 17987793158721205856 3886686 26 17613690662658966578 5104073 3 18413109450755321346 7097593 13 17536860097102902450 7364860 26 17617385416933030755 81228 2 18261123966873956113 84936 182 17331674648479974640 9709674 26 18270403767735006214 9925002 15 16980109602275848270 > <PUBCHEM_SHAPE_MULTIPOLES> 444.87 7.8 4.02 0.83 7.12 1.95 0.19 -0.95 1.85 -3.32 -0.41 0.52 0.01 1.45 > <PUBCHEM_SHAPE_SELFOVERLAP> 1008.451 > <PUBCHEM_SHAPE_VOLUME> 232 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB002192 (Actinodaphnine)