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Quantitative metabolomics services for biomarker discovery and validation.
Specializing in ready to use metabolomics kits.
Your source for quantitative metabolomics technologies and bioinformatics.
Showing structure for FDB002096 (Boldine)
248507 -OEChem-03242304043D 45 48 0 1 0 0 0 0 0999 V2000 0.5485 -2.8272 0.0143 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8568 -4.0150 0.0878 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4243 -0.4092 0.8074 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4598 2.2255 -0.0654 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8606 2.3174 -0.2743 N 0 0 1 0 0 0 0 0 0 0 0 0 -1.5914 1.6726 0.1523 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6540 0.1420 0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3982 2.1468 -0.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9004 -0.5143 0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9919 1.7307 0.4616 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4484 -0.6051 0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1808 0.2713 0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8850 1.4581 -0.2997 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8502 0.1067 0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5413 -2.0086 0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9525 -1.9112 0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8483 3.7676 -0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7783 -2.6539 0.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1012 2.1549 -0.3679 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0651 -0.4950 0.4810 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2711 0.2096 0.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2901 1.5313 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9510 -3.2008 -1.2997 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1564 -1.0942 -0.2066 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3957 1.9347 1.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2585 3.2276 -0.5976 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5763 1.9408 -1.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9229 2.2632 0.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8361 1.8117 1.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5694 0.2196 -0.9665 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9272 -0.1830 0.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9174 -2.4129 0.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1227 4.2653 -0.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6258 4.0260 0.9873 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8195 4.2052 -0.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1185 3.1896 -0.7025 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1147 -1.5001 0.8850 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7924 -4.2807 0.0813 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2220 -3.8838 -1.7463 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9118 -3.7182 -1.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0773 -2.3216 -1.9400 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1758 1.6565 0.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5640 -1.9210 -0.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0651 -1.5030 0.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4422 -0.4091 -1.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 23 1 0 0 0 0 2 18 1 0 0 0 0 2 38 1 0 0 0 0 3 21 1 0 0 0 0 3 24 1 0 0 0 0 4 22 1 0 0 0 0 4 42 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 8 13 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 12 1 0 0 0 0 9 16 2 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 13 19 2 0 0 0 0 14 20 2 0 0 0 0 15 18 2 0 0 0 0 16 18 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 19 22 1 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 22 2 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 248507 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 2 3 6 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.36 10 0.27 12 0.14 13 -0.14 15 0.08 16 -0.15 17 0.27 18 0.08 19 -0.15 2 -0.53 20 -0.15 21 0.08 22 0.08 23 0.28 24 0.28 3 -0.36 32 0.15 36 0.15 37 0.15 38 0.45 4 -0.53 42 0.45 5 -0.81 6 0.41 7 -0.14 8 0.14 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 donor 1 5 cation 6 13 14 19 20 21 22 rings 6 5 6 7 9 10 12 rings 6 6 7 8 11 13 14 rings 6 7 9 11 15 16 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 104 > <PUBCHEM_CONFORMER_ID> 0003CABB00000001 > <PUBCHEM_MMFF94_ENERGY> 95.3046 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.758 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 18126264554466977328 10411042 1 17617660294318586403 10616163 171 18266181823535899246 10967382 1 18337954493733148473 1100329 8 18410855460144460561 11370993 70 18339355262867641601 12173636 292 18411694421902468292 12403259 226 18199463449266963689 12422481 6 17977642253053065890 12553582 1 17546726418544139550 12788726 201 18045775960373460450 13140716 1 18265338489669995939 13402501 40 18126289645370429878 13583140 156 13972593254834938855 138480 1 17257369644443198787 14081887 123 17981874543553659360 14178342 30 18121481712897379064 14790565 3 17546739149106981108 15006816 218 18339925887763707343 15042514 8 18336550533628456467 15196674 1 18409166653354844384 15256400 18 18410855434648586408 15442244 35 18335980960682217392 15475509 8 16045355944053546389 16110190 28 18191286214637269914 16945 1 18410582781698193023 17492 89 18264489675347188554 17804303 29 18411703196784209552 1813 80 17022897978361454572 19591789 44 18337110038474397388 20028762 73 18272364287457186279 20510252 161 18343024423374542545 20642791 35 17404587675527835301 20775438 99 15969861886716649631 21267235 1 18335709337964773531 21279426 13 17981328889654948654 22182313 1 18194135022972520559 2334 1 17977668937483895215 23402539 116 18342449387968082551 23558518 356 18261115231068790034 23559900 14 18343020030239975632 238 59 17322066124039560957 25147074 1 17968372459877570248 2748010 2 18120380848117189799 3091708 16 9270089732242808409 335352 9 18409448055258972084 34934 24 18118113899864336704 350125 39 18337676300206702913 352729 6 18410579526018180037 5104073 3 18337107960079797552 5265222 85 18341620352275245254 532947 4 17980198582705146919 5939293 188 17545879326702833459 59755656 215 18337953368641504373 6138700 20 18124037819855648806 7097593 13 18043229298344167226 7364860 26 18053101722844261181 90525 40 18339364192004254327 9709674 26 18341335586546425142 9862522 239 18265879302945073043 > <PUBCHEM_SHAPE_MULTIPOLES> 465.45 7.85 4.39 0.76 5.81 1.67 0.09 -2.83 -0.85 -2.34 0.7 0.18 0.15 0.18 > <PUBCHEM_SHAPE_SELFOVERLAP> 1028.14 > <PUBCHEM_SHAPE_VOLUME> 250.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB002096 (Boldine)