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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB002789 (Bilobetin)
5315459 -OEChem-09042103133D 61 66 0 0 0 0 0 0 0999 V2000 -2.4526 -0.2590 0.0527 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8257 0.1797 0.2677 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3685 2.0428 -2.8279 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3231 4.3691 -0.0970 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8472 2.9829 2.7450 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4143 0.4213 2.7664 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2466 0.9803 -1.7951 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6642 -0.0824 0.1402 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2404 -1.7840 3.8530 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9346 -6.3564 -1.5384 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8914 2.0334 -0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8508 1.7320 -0.9897 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6934 1.0165 0.4966 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6889 1.3190 1.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4418 1.1340 -1.4471 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4295 1.4264 -0.5331 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0888 3.3512 0.3913 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1237 1.7468 -2.3557 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8900 2.6371 1.8402 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8001 0.8096 -0.9672 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0860 3.6521 1.3203 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5213 0.2278 1.9531 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2298 -1.2913 0.5556 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1714 1.1481 -2.8153 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1112 1.4546 -3.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2211 -1.1264 1.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2496 0.0772 0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0418 -0.1684 0.7988 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8908 -2.6197 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8929 1.0936 -1.6935 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2257 0.7372 -1.1666 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4588 -0.2999 0.7360 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0366 -0.7945 2.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8799 -3.5964 -0.1308 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5781 -2.9053 -0.3774 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2424 -1.1726 2.6367 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4507 -0.9256 1.9832 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5588 -4.8508 -0.6494 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2569 -4.1597 -0.8961 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2698 0.9522 -3.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2473 -5.1326 -1.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6322 1.4262 0.5364 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2427 4.6784 1.6445 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9262 0.9043 -3.5580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3160 1.4592 -4.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8191 -1.9365 1.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8716 1.5975 -2.6528 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0968 -0.9880 2.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6093 5.2066 0.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9169 -3.4092 0.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7849 -2.1684 -0.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3913 -1.2201 2.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3379 2.1997 3.0375 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3403 -5.5987 -0.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2332 -4.3738 -1.1910 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0576 1.0134 -2.2470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7717 -0.0213 -2.9348 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7298 1.0416 -3.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5462 0.3580 -0.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1583 -1.9755 4.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7389 -6.9030 -1.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 23 1 0 0 0 0 2 20 1 0 0 0 0 2 28 1 0 0 0 0 3 18 1 0 0 0 0 3 40 1 0 0 0 0 4 17 1 0 0 0 0 4 49 1 0 0 0 0 5 19 1 0 0 0 0 5 53 1 0 0 0 0 6 22 2 0 0 0 0 7 31 2 0 0 0 0 8 32 1 0 0 0 0 8 59 1 0 0 0 0 9 36 1 0 0 0 0 9 60 1 0 0 0 0 10 41 1 0 0 0 0 10 61 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 17 2 0 0 0 0 12 16 1 0 0 0 0 12 18 2 0 0 0 0 13 14 2 0 0 0 0 14 19 1 0 0 0 0 14 22 1 0 0 0 0 15 16 2 0 0 0 0 15 20 1 0 0 0 0 15 24 1 0 0 0 0 16 42 1 0 0 0 0 17 21 1 0 0 0 0 18 25 1 0 0 0 0 19 21 2 0 0 0 0 20 30 2 0 0 0 0 21 43 1 0 0 0 0 22 26 1 0 0 0 0 23 26 2 0 0 0 0 23 29 1 0 0 0 0 24 25 2 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 27 31 1 0 0 0 0 27 32 2 0 0 0 0 28 33 2 0 0 0 0 29 34 2 0 0 0 0 29 35 1 0 0 0 0 30 31 1 0 0 0 0 30 47 1 0 0 0 0 32 37 1 0 0 0 0 33 36 1 0 0 0 0 33 48 1 0 0 0 0 34 38 1 0 0 0 0 34 50 1 0 0 0 0 35 39 2 0 0 0 0 35 51 1 0 0 0 0 36 37 2 0 0 0 0 37 52 1 0 0 0 0 38 41 2 0 0 0 0 38 54 1 0 0 0 0 39 41 1 0 0 0 0 39 55 1 0 0 0 0 40 56 1 0 0 0 0 40 57 1 0 0 0 0 40 58 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5315459 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 11 6 7 5 12 10 2 8 3 9 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 56 1 -0.16 10 -0.53 13 0.08 14 0.09 15 0.03 16 -0.15 17 0.08 18 0.08 19 0.08 2 -0.16 20 0.05 21 -0.15 22 0.47 23 0.05 24 -0.15 25 -0.15 26 -0.14 27 0.09 28 0.08 29 0.03 3 -0.36 30 -0.14 31 0.47 32 0.08 33 -0.15 34 -0.15 35 -0.15 36 0.08 37 -0.15 38 -0.15 39 -0.15 4 -0.53 40 0.28 41 0.08 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.45 5 -0.53 50 0.15 51 0.15 52 0.15 53 0.45 54 0.15 55 0.15 59 0.45 6 -0.57 60 0.45 61 0.45 7 -0.57 8 -0.53 9 -0.53 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 16 1 1 acceptor 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 6 1 13 14 22 23 26 rings 6 11 13 14 17 19 21 rings 6 12 15 16 18 24 25 rings 6 2 20 27 28 30 31 rings 6 27 28 32 33 36 37 rings 6 29 34 35 38 39 41 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 41 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 684 > <PUBCHEM_CONFORMER_ID> 00511B8300000001 > <PUBCHEM_MMFF94_ENERGY> 148.8645 > <PUBCHEM_FEATURE_SELFOVERLAP> 81.26 > <PUBCHEM_SHAPE_FINGERPRINT> 10074138 170 18273496788591151031 10462674 125 17547544425399595494 10622 236 18044651138208477287 10928967 22 18187078460561826058 11552529 35 18409720790441530308 12128747 34 17344653468881794214 12422481 6 18043258937406678147 12559416 138 17530675516385848898 131258 38 17181666593992481283 14040221 299 18131084718209365900 14068700 675 18126841827798531559 14395042 24 18339652256558771211 14674994 50 18262500577276098839 14705955 166 17274279261384371785 14856354 85 18272373079360638756 14950920 106 18341608261188413456 15320294 125 18260843609016315539 15361156 5 15431172249640352068 15484559 13 15584799161745368430 16728300 4 17968388892263722299 18603816 31 17391310132541859386 19319366 153 16528395050478266649 20775530 9 17974567201975829895 21033648 29 17915199948097472281 21133410 90 18127392670523475725 3882209 13 17628632257145040263 4394409 98 18410575115857082687 44880168 125 18411424969209671470 484985 159 18410282632219640423 50080093 196 18114454622199589162 513202 73 16588309336876741489 581034 39 18413394215598170642 > <PUBCHEM_SHAPE_MULTIPOLES> 785.07 14.49 6.12 3.36 27.97 9.07 -0.09 2.7 -9.71 -11.45 1.74 0.36 -1.23 -5.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 1788.081 > <PUBCHEM_SHAPE_VOLUME> 406 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB002789 (Bilobetin)
