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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB006774 (Corilagin)
73568 -OEChem-09042103433D 67 71 0 1 0 0 0 0 0999 V2000 -1.6396 -3.7768 0.4130 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1583 -1.4034 -1.5378 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8309 -4.9225 -0.6838 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3264 -4.6179 -2.4435 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6540 -1.8356 -0.5348 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0675 -1.5940 1.6370 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4441 -1.2749 -1.8966 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9331 -2.5267 1.2500 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4129 0.6035 1.9803 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4068 3.5804 0.3742 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6881 1.8098 -1.0685 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0285 3.2541 -2.9133 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4888 4.7634 -1.1634 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6347 0.7349 0.5179 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9615 -0.8333 2.6927 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4831 3.0493 -0.0511 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7358 1.7551 1.7303 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9695 3.7414 0.9530 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1378 -2.8383 -1.6929 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6573 -3.5255 -0.4256 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3069 -3.3905 0.7647 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3069 -3.2659 -1.9878 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2111 -3.1718 -0.7527 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2888 -2.0344 1.4838 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3545 -0.7751 -1.6762 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1402 0.6734 -1.4835 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9299 1.4209 -0.5834 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5152 -1.6557 0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2458 -0.2558 1.7534 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9603 0.8240 0.2881 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6487 0.0216 1.4059 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1520 1.2942 -2.2621 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6903 2.8056 -0.4978 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9004 -0.2267 0.6222 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3194 1.0542 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6521 -0.5335 2.2092 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0651 2.6653 -2.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7036 3.4208 -1.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3230 0.5016 0.8114 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9895 -0.2909 1.9074 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1462 0.0889 1.1248 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0007 0.7419 0.2266 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3624 2.0844 0.3381 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5081 1.4314 1.2363 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6162 2.4291 0.8430 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7628 -3.1181 -2.5514 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6450 -3.1427 -0.1512 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0152 -4.1307 1.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7232 -2.6372 -2.7842 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1102 -3.7638 -0.9699 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8474 -1.2837 0.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7530 -2.1274 2.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4628 -5.0078 -1.4179 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7812 -4.6641 -3.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4400 0.7098 -2.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3884 -1.1470 3.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8412 -0.6896 1.4274 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0191 0.4884 -0.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8756 3.0352 1.0249 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5696 1.5353 -1.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4627 2.5748 -3.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2321 5.0092 -1.7689 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7119 1.5663 0.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5444 -1.3510 3.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6094 2.6364 -0.1416 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2152 0.9377 1.9496 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2290 4.2864 0.6345 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 23 1 0 0 0 0 2 19 1 0 0 0 0 2 25 1 0 0 0 0 3 20 1 0 0 0 0 3 53 1 0 0 0 0 4 22 1 0 0 0 0 4 54 1 0 0 0 0 5 23 1 0 0 0 0 5 28 1 0 0 0 0 6 24 1 0 0 0 0 6 29 1 0 0 0 0 7 25 2 0 0 0 0 8 28 2 0 0 0 0 9 29 2 0 0 0 0 10 33 1 0 0 0 0 10 59 1 0 0 0 0 11 35 1 0 0 0 0 11 60 1 0 0 0 0 12 37 1 0 0 0 0 12 61 1 0 0 0 0 13 38 1 0 0 0 0 13 62 1 0 0 0 0 14 39 1 0 0 0 0 14 63 1 0 0 0 0 15 40 1 0 0 0 0 15 64 1 0 0 0 0 16 43 1 0 0 0 0 16 65 1 0 0 0 0 17 44 1 0 0 0 0 17 66 1 0 0 0 0 18 45 1 0 0 0 0 18 67 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 21 24 1 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 32 2 0 0 0 0 27 30 1 0 0 0 0 27 33 2 0 0 0 0 28 34 1 0 0 0 0 29 31 1 0 0 0 0 30 31 1 0 0 0 0 30 35 2 0 0 0 0 31 36 2 0 0 0 0 32 37 1 0 0 0 0 32 55 1 0 0 0 0 33 38 1 0 0 0 0 34 41 2 0 0 0 0 34 42 1 0 0 0 0 35 39 1 0 0 0 0 36 40 1 0 0 0 0 36 56 1 0 0 0 0 37 38 2 0 0 0 0 39 40 2 0 0 0 0 41 44 1 0 0 0 0 41 57 1 0 0 0 0 42 43 2 0 0 0 0 42 58 1 0 0 0 0 43 45 1 0 0 0 0 44 45 2 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 73568 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 12 13 15 14 6 16 5 7 8 3 4 9 10 11 2 17 18 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 58 1 -0.56 10 -0.53 11 -0.53 12 -0.53 13 -0.53 14 -0.53 15 -0.53 16 -0.53 17 -0.53 18 -0.53 19 0.28 2 -0.43 20 0.28 21 0.28 22 0.28 23 0.56 24 0.28 25 0.63 26 0.09 28 0.63 29 0.63 3 -0.68 31 0.09 32 -0.15 33 0.08 34 0.09 35 0.08 36 -0.15 37 0.08 38 0.08 39 0.08 4 -0.68 40 0.08 41 -0.15 42 -0.15 43 0.08 44 0.08 45 0.08 5 -0.43 53 0.4 54 0.4 55 0.15 56 0.15 57 0.15 58 0.15 59 0.45 6 -0.43 60 0.45 61 0.45 62 0.45 63 0.45 64 0.45 65 0.45 66 0.45 67 0.45 7 -0.57 8 -0.57 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 21 1 1 acceptor 1 10 donor 1 11 donor 1 12 donor 1 13 donor 1 14 donor 1 15 donor 1 16 donor 1 17 donor 1 18 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 6 1 19 20 21 22 23 rings 6 26 27 32 33 37 38 rings 6 30 31 35 36 39 40 rings 6 34 41 42 43 44 45 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 45 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 5 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <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> 998 > <PUBCHEM_CONFORMER_ID> 00011F6000000001 > <PUBCHEM_MMFF94_ENERGY> 154.575 > <PUBCHEM_FEATURE_SELFOVERLAP> 106.637 > <PUBCHEM_SHAPE_FINGERPRINT> 10439779 11 18409454704116356867 10794284 68 18263375823203400052 11578080 2 18131359618050381414 11763715 3 17192617720698445166 12107698 1 18117282664873924571 12156800 1 18337690658145009534 12422481 6 18263077717374464290 12786520 15 17752233624721486561 12788726 201 17836936968367706327 13751561 76 17900532377479109949 14068700 675 18053921103983829055 14279260 333 17314493856779671506 14294032 229 18059583550645296771 15297060 5 18201443562155136488 15420108 30 18271797970059364303 15444296 121 18263089962784771010 161222 619 17686599269995776325 17818456 19 18123752229534968318 20764821 26 18049982421130380453 21033648 29 17989492921903561826 21133410 230 17835811798600451750 22121540 332 18055920896243060276 35225 105 17980722105011752207 5080951 261 18121746592378583184 508706 21 17988647457776344151 5776283 40 18050607106733257356 6371009 1 18340484577858611983 9961470 85 17547860651268682193 > <PUBCHEM_SHAPE_MULTIPOLES> 820.43 10.69 5.99 2.51 0.76 2 -0.54 -6.14 8.69 3.67 -3.23 -1 0.26 -1.91 > <PUBCHEM_SHAPE_SELFOVERLAP> 1832.305 > <PUBCHEM_SHAPE_VOLUME> 426.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB006774 (Corilagin)