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Showing structure for FDB012305 (Demethylmedicarpin)
3347979 -OEChem-10231900043D 31 34 0 1 0 0 0 0 0999 V2000 -0.7007 -0.7307 1.6564 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0062 1.7409 -0.9111 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5057 -1.8689 -1.0683 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7506 -1.1143 -1.4334 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5966 1.5895 0.9529 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1863 0.4176 1.5722 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6724 0.8294 0.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2794 2.4734 0.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4196 0.0433 0.7848 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6887 -0.4720 0.7401 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7510 0.7108 -0.4003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6079 1.2493 -0.6694 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2430 -1.0024 1.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6251 -1.3977 0.3218 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8587 0.3124 -1.1524 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5575 0.3266 -1.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5668 -0.9881 -0.6229 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3612 -1.3864 0.4859 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6655 -0.7327 -0.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0693 2.1855 1.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4981 0.6849 2.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3289 3.2145 -0.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9958 3.0338 0.6947 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6172 2.2684 -1.0401 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0109 -1.5304 2.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6189 -2.4091 0.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0987 0.8226 -2.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2996 0.6366 -1.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9823 -2.2020 0.8462 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3687 -2.7248 -0.6268 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1931 -1.8505 -0.9771 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 17 1 0 0 0 0 3 30 1 0 0 0 0 4 19 1 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 20 1 0 0 0 0 6 9 1 0 0 0 0 6 21 1 0 0 0 0 7 10 2 0 0 0 0 7 12 1 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 12 16 2 0 0 0 0 12 24 1 0 0 0 0 13 18 2 0 0 0 0 13 25 1 0 0 0 0 14 17 2 0 0 0 0 14 26 1 0 0 0 0 15 19 2 0 0 0 0 15 27 1 0 0 0 0 16 17 1 0 0 0 0 16 28 1 0 0 0 0 18 19 1 0 0 0 0 18 29 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3347979 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.36 10 0.08 11 0.08 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 0.08 2 -0.36 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.53 30 0.45 31 0.45 4 -0.53 5 0.14 6 0.42 7 -0.14 8 0.28 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 5 1 5 6 7 10 rings 6 2 5 6 8 9 11 rings 6 7 10 12 14 16 17 rings 6 9 11 13 15 18 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 8 > <PUBCHEM_CONFORMER_ID> 0033160B00000001 > <PUBCHEM_MMFF94_ENERGY> 61.0571 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.992 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18116142282083879299 10465860 71 18408882932094348665 10948715 1 11602537623939355600 11221954 11 13192062096613114302 11471102 22 13901907795668715348 11578080 2 17971722559537348108 12202030 40 17201932427232118694 12251169 10 12247682668685662179 12363563 72 17846499239977710463 12382932 28 11527953374051104947 12553582 1 18408328760943297978 12633257 1 13758354487788474110 12670546 177 17967816045962053438 12892183 10 11167939173403116261 13296908 3 18131625694793680649 13544653 18 17060331920611247416 13693222 15 14548731794254040936 13764800 53 11169912754036316927 14178342 30 11599724034488788941 14341114 328 12319448930813097551 16752209 62 18337378362741425667 16945 1 18267861679439532448 17349148 13 17676763181171303912 18186145 218 15357982213768942050 19784866 240 17846222185081711623 19862831 5 18113618971353716198 200 152 18260554394466066598 20361792 2 17917993901400484745 20645477 70 18196925798348277615 20671657 53 18413108372454720140 20871999 31 18261111859371762991 21634736 98 18261111897947503524 22182313 1 17534072036072155681 22802520 49 17895760737115771625 231179 274 13334733527010526446 23379529 103 18197785598803121079 23382010 3 17167859785562707665 23402539 116 18261397694125309982 23419403 2 15146525288872616232 23557571 272 18270667749156744832 23559900 14 18341321194522499064 25 1 16226049946654221536 27216 239 12252773450577530686 2748010 2 17104549016877097137 276578 36 8862950489145836632 3082319 5 17894066299138954527 394222 165 13683747281173672811 4028521 119 14851605479197121271 427121 178 8718273510836889781 5262128 65 18338248131788372268 549884 4 17748817536192226801 633830 44 15575553527502547357 6442390 28 12540988347978928873 7097593 13 11959737031912932564 7364860 26 18196925793473308497 90316 7 13110966435559332747 > <PUBCHEM_SHAPE_MULTIPOLES> 367.53 7.31 1.96 1.46 0.59 0.57 0.13 -4.43 -4.02 -0.56 -0.09 0.36 -0.15 -0.27 > <PUBCHEM_SHAPE_SELFOVERLAP> 835.976 > <PUBCHEM_SHAPE_VOLUME> 190.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB012305 (Demethylmedicarpin)