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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB005955 (Lignans)
443013 -OEChem-09042103433D 52 56 0 1 0 0 0 0 0999 V2000 1.9112 -3.7921 1.3210 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7921 -1.2878 -2.6611 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3610 -3.8025 1.6307 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5871 3.5152 1.2422 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2572 3.1155 -0.4473 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0380 0.5280 -2.4967 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9911 0.4112 2.1955 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8057 0.9248 -0.4008 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9917 -2.5893 -0.6666 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6392 -2.3228 -0.0249 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4542 -0.9253 0.6214 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5519 -1.4176 -1.4581 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5119 0.1184 0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8292 -3.0550 0.5050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5087 -0.1183 -0.6982 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6314 -3.3865 1.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9632 -0.4271 0.3455 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5050 1.3435 0.9782 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4632 0.8731 -0.9916 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4611 2.2879 0.6684 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4128 2.0598 -0.2927 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8396 -0.2335 1.4053 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3587 -0.1738 -0.9616 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6532 0.2812 -1.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1340 0.2212 1.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5409 0.4787 -0.1555 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7274 4.0356 0.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6206 -0.5556 -3.2182 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9975 1.7017 2.8024 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9318 2.1913 -1.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8673 -3.4485 -1.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1472 -2.5758 -0.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5497 -1.0564 1.7106 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5865 -1.6424 -1.7454 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6397 -3.7171 0.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2533 -2.2437 1.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7656 1.5475 1.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2244 0.7101 -1.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9000 -2.1105 -3.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5302 -0.4328 2.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6747 -0.3205 -1.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4303 4.9581 0.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5160 4.2726 1.2522 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9046 -1.3774 -3.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8862 -0.1985 -4.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5291 -0.9074 -2.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2815 2.4694 2.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0144 1.9309 3.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7338 1.6964 3.6108 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0718 2.8421 -0.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8256 2.6819 -0.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0712 2.0539 -2.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 16 1 0 0 0 0 2 12 1 0 0 0 0 2 39 1 0 0 0 0 3 16 2 0 0 0 0 4 20 1 0 0 0 0 4 27 1 0 0 0 0 5 21 1 0 0 0 0 5 27 1 0 0 0 0 6 24 1 0 0 0 0 6 28 1 0 0 0 0 7 25 1 0 0 0 0 7 29 1 0 0 0 0 8 26 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 17 1 0 0 0 0 11 33 1 0 0 0 0 12 15 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 18 2 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 19 2 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 20 1 0 0 0 0 18 37 1 0 0 0 0 19 21 1 0 0 0 0 19 38 1 0 0 0 0 20 21 2 0 0 0 0 22 25 1 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 23 41 1 0 0 0 0 24 26 1 0 0 0 0 25 26 2 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 443013 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 9 6 11 7 5 10 2 3 8 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 34 1 -0.43 10 0.06 11 0.29 12 0.42 13 -0.14 14 0.28 15 -0.14 16 0.66 17 -0.14 18 -0.15 19 -0.15 2 -0.68 20 0.08 21 0.08 22 -0.15 23 -0.15 24 0.08 25 0.08 26 0.08 27 0.56 28 0.28 29 0.28 3 -0.57 30 0.28 37 0.15 38 0.15 39 0.4 4 -0.36 40 0.15 41 0.15 5 -0.36 6 -0.36 7 -0.36 8 -0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 5 1 9 10 14 16 rings 5 4 5 20 21 27 rings 6 13 15 18 19 20 21 rings 6 17 22 23 24 25 26 rings 6 9 10 11 12 13 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 3 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0006C28500000001 > <PUBCHEM_MMFF94_ENERGY> 115.8816 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.367 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 17899171361881361398 105312 117 18120093038185693292 10906281 52 18129404699498558412 10930396 42 16685386666339851176 1100329 8 18409456886588023658 11049842 53 16126984980057964389 11115154 58 17181618829565607517 11578080 2 18041572347316714797 12160290 23 17548118383295719882 12549972 3 17459749207879429305 12553582 1 17980493260295813611 12730499 353 18335989731116088833 12788726 201 17403716235665212434 13134695 92 17974274439920023590 13140716 1 18266469874492688290 13149001 5 18124627312432471166 133893 2 18269255924602552858 13583140 156 18337963273099826217 14955137 171 18264496074938325546 15842332 3 17917986157848555271 16752209 62 16128086742602018077 17921350 177 17769107739125113221 17980427 23 17917414399054788762 17980427 26 18340218409517726523 1813 80 17770784507331933798 20600515 1 15873038338200822730 21033648 29 18188205515514775684 21120745 212 17255971066027870186 22122407 14 17981067236285145233 22907989 373 17263004057383445804 23559900 14 16951701185800615967 238 59 18272090517234630910 283562 15 17834671973845041923 340366 18 16986615064880103221 376196 1 18128529552071330528 469060 322 17679017360339589287 474 4 18271807960010746296 495365 180 18114457860466785487 513202 73 16975621975727635142 5252454 2 18116737233786018342 5895379 119 16915667968790617889 6086070 43 18123467173120041757 633830 44 18200890550909258224 6823239 73 16226905328098803279 7399639 24 18114752632899595731 7471813 234 18053087437646183446 81228 2 17467924407454917554 > <PUBCHEM_SHAPE_MULTIPOLES> 570.43 8.53 4.61 2.4 7.43 0.36 -0.8 -7.16 -1.32 -6.62 2.11 3.06 0.37 -0.25 > <PUBCHEM_SHAPE_SELFOVERLAP> 1269.473 > <PUBCHEM_SHAPE_VOLUME> 304.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB005955 (Lignans)