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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB011855 (Pisatin)
4484953 -OEChem-03252312403D 37 41 0 1 0 0 0 0 0999 V2000 -0.2897 -0.2672 -1.9205 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0382 -1.0446 1.6941 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9985 -3.0855 -0.6052 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4751 0.6447 1.4330 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2418 2.1374 -0.4460 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0003 1.4492 0.9662 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4176 -1.8842 -0.1072 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4899 -1.2473 -1.1792 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4914 -0.8570 -0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3279 -2.1762 1.1883 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7082 -0.5699 -0.5982 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3642 0.0157 -1.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9060 -0.4969 0.7861 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5241 -0.7152 0.8845 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2481 1.0558 -1.3441 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6507 0.0256 -1.4491 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3994 0.3309 0.6585 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2664 1.1872 -0.4209 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0010 0.1938 1.3111 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7556 0.6973 -0.9248 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9275 0.7859 0.4547 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9987 1.7903 0.7313 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9098 2.0303 0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8253 -2.0071 -1.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3691 -2.5036 1.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0323 -3.0096 1.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6449 -1.3885 1.7238 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2797 -3.7204 -0.7664 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1444 1.7251 -2.1883 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5217 -0.0236 -2.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1374 0.2627 2.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4369 1.1328 -1.6478 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0316 1.5768 0.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0000 2.6487 1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7010 2.5168 0.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4277 2.8097 -0.5668 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3916 1.2673 -0.5879 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 10 1 0 0 0 0 2 13 1 0 0 0 0 3 7 1 0 0 0 0 3 28 1 0 0 0 0 4 17 1 0 0 0 0 4 22 1 0 0 0 0 5 18 1 0 0 0 0 5 22 1 0 0 0 0 6 21 1 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 24 1 0 0 0 0 9 12 1 0 0 0 0 9 14 2 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 13 2 0 0 0 0 11 16 1 0 0 0 0 12 15 2 0 0 0 0 13 19 1 0 0 0 0 14 17 1 0 0 0 0 14 27 1 0 0 0 0 15 18 1 0 0 0 0 15 29 1 0 0 0 0 16 20 2 0 0 0 0 16 30 1 0 0 0 0 17 18 2 0 0 0 0 19 21 2 0 0 0 0 19 31 1 0 0 0 0 20 21 1 0 0 0 0 20 32 1 0 0 0 0 22 33 1 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 4484953 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 4 3 1 2 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 29 1 -0.36 10 0.28 11 -0.14 12 0.08 13 0.08 14 -0.15 15 -0.15 16 -0.15 17 0.08 18 0.08 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 0.56 23 0.28 27 0.15 28 0.4 29 0.15 3 -0.68 30 0.15 31 0.15 32 0.15 4 -0.36 5 -0.36 6 -0.36 7 0.42 8 0.42 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 5 1 7 8 9 12 rings 5 4 5 17 18 22 rings 6 11 13 16 19 20 21 rings 6 2 7 8 10 11 13 rings 6 9 12 14 15 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <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> 1 > <PUBCHEM_CONFORMER_ID> 00446F5900000004 > <PUBCHEM_MMFF94_ENERGY> 83.936 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.462 > <PUBCHEM_SHAPE_FINGERPRINT> 10465860 71 12103841246236401639 10498660 4 17632567224260400833 10948715 1 18412262817837471443 11578080 2 18056787475036803526 11796584 16 8646496201848549217 12363563 72 8430310260001942849 12390115 104 18337116751835419608 12403259 118 17457783388357757621 12633257 1 15430044265893596728 12670546 177 14261352444481954984 12788726 201 17464840229883693778 12892183 10 17168421567221889753 13544653 18 11458427942153965694 13583140 156 16660631977678136685 13955234 65 18051707546728200187 14178342 30 17240779354331752067 14341114 328 16660375782768250945 14848178 5 11314319364196802545 14955137 171 16877942707841534100 15163728 17 18201450129381800729 15209294 21 18186795920280050064 15210252 30 17346598543305641552 15534591 1 18271798055647434582 16945 1 18115030821662316190 17980427 23 17894633669367948749 1813 80 12035738565369395531 18785283 64 18264486179138333986 193927 3 8070027800287349832 19784866 240 8358251562579750693 19862831 5 13758072999931856510 20626108 58 11314611838821758105 20775438 99 10156260868388263669 21069387 34 11170211860054367629 21120745 212 17542516375789574710 21731228 192 17967248697967557986 21756936 100 18338791321135217632 22393880 68 14620785025085562484 23227448 37 18269836587048887400 23559900 14 17388832877015212487 25 1 17561085782562327558 2637199 183 15985101882269986693 2838139 119 17703785916754324272 3004659 81 11815895643570040136 3286 77 13118002206043468076 3729539 64 17909295506422171462 392239 28 16298680467944725393 427121 178 18261404295068200371 474 4 17988923362180315561 49207404 50 17676777465715630491 5104073 3 17896609392900011561 57724786 102 18343868805840167956 59755656 520 18412259545246550078 633830 44 17845377652571409069 6442390 28 18342184371011391375 76465 3 7925913677368443616 7808743 9 18411417358131522600 > <PUBCHEM_SHAPE_MULTIPOLES> 438.11 9.84 2.26 1.57 4.13 0.71 0.11 -9.72 -2.82 -0.59 -0.08 0.11 0.13 0.06 > <PUBCHEM_SHAPE_SELFOVERLAP> 1004.908 > <PUBCHEM_SHAPE_VOLUME> 225.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB011855 (Pisatin)
