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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB020938 (1,2-Dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]phenanthridine)
101673185 -OEChem-03252312333D 43 47 0 0 0 0 0 0 0999 V2000 -5.2637 1.8457 0.0539 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2248 -0.3594 -0.0645 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0161 1.9189 0.1880 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7258 -0.1767 0.1186 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1472 1.3229 0.1014 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1494 -1.0601 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6805 0.0889 0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0864 -0.0576 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5765 -0.8841 0.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0954 0.4235 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6772 -1.3540 -0.0599 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1922 1.4706 0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4696 -2.3271 -0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9506 1.0621 0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8536 -2.4732 -0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4808 0.6629 0.1230 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0748 -1.5127 -0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3178 0.8678 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5278 -1.9364 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8650 -0.3857 -0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3822 -0.3953 0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9054 -1.6963 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5920 2.9095 0.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4719 1.0601 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8686 2.3110 -0.8835 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5709 -1.3254 0.0781 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1174 -3.2412 -0.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5643 2.0765 0.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2727 -3.4758 -0.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5314 -2.4970 -0.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2124 -2.9754 -0.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5382 -2.5766 -0.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1340 3.2180 -0.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1636 3.1240 1.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7032 3.5515 0.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0444 1.3572 -0.8869 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0700 1.2728 0.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6799 3.3682 -1.0940 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6780 1.7452 -1.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9164 2.2155 -0.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6046 -0.9654 0.1104 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4565 -1.8779 -0.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4290 -1.9624 0.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 24 1 0 0 0 0 2 20 1 0 0 0 0 2 24 1 0 0 0 0 3 16 1 0 0 0 0 3 25 1 0 0 0 0 4 21 1 0 0 0 0 4 26 1 0 0 0 0 5 7 2 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 6 13 1 0 0 0 0 7 8 1 0 0 0 0 8 11 1 0 0 0 0 8 14 2 0 0 0 0 9 10 1 0 0 0 0 9 19 1 0 0 0 0 10 12 2 0 0 0 0 10 16 1 0 0 0 0 11 15 1 0 0 0 0 11 17 2 0 0 0 0 12 23 1 0 0 0 0 13 15 2 0 0 0 0 13 27 1 0 0 0 0 14 18 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 21 2 0 0 0 0 17 20 1 0 0 0 0 17 30 1 0 0 0 0 18 20 2 0 0 0 0 19 22 2 0 0 0 0 19 31 1 0 0 0 0 21 22 1 0 0 0 0 22 32 1 0 0 0 0 23 33 1 0 0 0 0 23 34 1 0 0 0 0 23 35 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 101673185 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.36 12 0.17 13 -0.15 14 -0.15 15 -0.15 16 0.08 17 -0.15 18 0.08 19 -0.15 2 -0.36 20 0.08 21 0.08 22 -0.15 23 0.14 24 0.56 25 0.28 26 0.28 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 4 -0.36 5 -0.62 7 0.31 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 1 2 18 20 24 rings 6 5 6 7 9 10 12 rings 6 6 7 8 11 13 15 rings 6 8 11 14 17 18 20 rings 6 9 10 16 19 21 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 26 > <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> 8 > <PUBCHEM_CONFORMER_ID> 060F68E100000001 > <PUBCHEM_MMFF94_ENERGY> 114.215 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.987 > <PUBCHEM_SHAPE_FINGERPRINT> 10050765 1 18266740380054482658 10411042 1 17905889172112469138 10906281 52 18270700704356267438 1100329 8 18410854382418600290 11578080 2 14058439850567925108 12107183 9 17763747585626699377 12236239 1 18410855473013076687 12403259 415 18113611258220395469 12788726 201 17774735189796253225 12838862 33 18339342103361731040 13140716 1 18266733761282916096 13402501 40 18410573959518830031 13785724 45 17762617291921976570 14117953 113 18271810077893808406 14341114 176 18409172129781057633 14790565 3 18410579461546347177 15099037 51 18411699885306428039 15183329 4 18411139129838441965 15196674 1 18410855498798860618 1601671 61 18411698781452204224 16087824 20 18266459811126623517 17492 89 18121779697217055507 1813 80 16950281810387788293 18608769 82 18337114591968491275 18681886 176 18272923938616916891 20612939 158 18408044021902471644 21033648 29 17604132775819355941 21033650 10 15553630446686958459 21133410 127 17899119796969763141 21267235 1 18411424994715172098 21279426 13 18411702062648924196 21421861 104 17968362460797917586 21709351 56 18412254043925856173 23402539 116 18273207595204924711 23559900 14 18343295985402638538 3004659 81 18334576837400098016 3178227 256 18335996289663304899 335352 9 18411136931316418166 34797466 226 16056881372643395144 34934 24 18411696612704982714 350125 39 18409448055306769372 3545911 37 18411981347345450291 3680242 22 18262796268415470914 4017518 198 17275108315196842118 4073 2 18041002889918245378 4214541 1 18411418419156801409 495365 180 17274528923585604730 5104073 3 18336826489044411866 543358 83 18410576201739736768 59755656 215 18339928113121737022 59755656 520 17385723599533772579 6138700 20 18338800009580075666 6328613 192 18336551598637972956 9709674 26 18266461086436160547 9981440 41 17472695209529545377 > <PUBCHEM_SHAPE_MULTIPOLES> 506.61 14.34 2.72 0.64 3.76 0.46 0.03 1.91 0.4 -1.29 0.11 -0.17 0.06 -0.42 > <PUBCHEM_SHAPE_SELFOVERLAP> 1162.84 > <PUBCHEM_SHAPE_VOLUME> 263.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB020938 (1,2-Dimethoxy-13-methyl-[1,3]benzodioxolo[5,6-c]phenanthridine)
