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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM034558: Rosmaricine
330877 -OEChem-03252312463D 52 55 0 1 0 0 0 0 0999 V2000 1.6381 -0.9447 1.8275 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5184 1.2628 2.4683 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8468 2.7743 -0.3195 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4630 2.3058 -0.4885 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0369 -3.0601 -0.7000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9108 -0.6147 -0.4761 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1755 0.6041 0.1235 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4577 -0.4731 -0.6987 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5086 -1.6515 0.5728 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6798 1.9474 -0.4258 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7513 0.8842 -1.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3480 0.4027 -0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0374 -2.0921 0.4001 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1918 2.0545 -0.5747 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4758 0.4037 1.6030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8809 -0.9023 0.1419 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3283 -0.6085 0.5715 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9137 -1.5934 -1.6643 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2365 1.4711 -0.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2709 -1.0995 0.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1310 -0.0268 -0.1345 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6145 1.2552 -0.2877 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6026 -0.2723 -0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1588 -0.8232 1.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9971 -1.2038 -1.3536 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4794 -0.8473 -1.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1731 -2.5211 0.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3820 2.7756 0.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2517 2.1246 -1.4215 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3161 0.9024 -2.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8323 1.0212 -1.5014 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2972 -2.5733 1.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4352 2.9908 -1.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6655 2.1184 0.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0877 0.1349 1.3347 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3897 -0.4767 0.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2339 -1.5996 1.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9842 -1.5138 -1.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3774 -1.5411 -2.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7357 -2.5861 -1.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6654 -2.1042 0.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5806 -3.8473 -0.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3042 -2.6445 -1.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1528 0.6542 -0.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6290 3.3380 -0.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1879 2.2453 0.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7586 -1.8156 1.3669 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2499 -0.9089 1.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9105 -0.1556 1.9657 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6300 -0.8120 -2.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0869 -1.2912 -1.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5914 -2.2133 -1.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 15 1 0 0 0 0 2 15 2 0 0 0 0 3 19 1 0 0 0 0 3 45 1 0 0 0 0 4 22 1 0 0 0 0 4 46 1 0 0 0 0 5 13 1 0 0 0 0 5 42 1 0 0 0 0 5 43 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 26 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 13 1 0 0 0 0 9 27 1 0 0 0 0 10 14 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 30 1 0 0 0 0 11 31 1 0 0 0 0 12 16 1 0 0 0 0 12 19 2 0 0 0 0 13 16 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 16 20 2 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 44 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 330877 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 8 3 7 4 9 2 6 5 10 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 21 1 -0.43 12 -0.14 13 0.41 15 0.66 16 -0.14 19 0.08 2 -0.57 20 -0.15 21 -0.14 22 0.08 23 0.14 3 -0.53 4 -0.53 41 0.15 42 0.36 43 0.36 45 0.45 46 0.45 5 -0.99 7 0.2 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 2 acceptor 1 3 donor 1 4 donor 1 5 cation 1 5 donor 3 23 24 25 hydrophobe 3 8 17 18 hydrophobe 6 12 16 19 20 21 22 rings 6 6 7 8 10 11 14 rings 8 1 6 7 9 12 13 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 4 > <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> 34 > <PUBCHEM_CONFORMER_ID> 00050C7D00000008 > <PUBCHEM_MMFF94_ENERGY> 86.9062 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.786 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18261670493072982023 10863032 1 18114752628446314062 10948715 1 18186525427423939092 10967382 1 18336267941464194652 11578080 2 17200515414410318074 12035758 1 18058997471970726922 12236239 1 17385721379188043586 12553582 1 18336259133266829771 12592029 89 18261401022340291170 13009979 54 18046336436367437202 13134695 92 17132111312806822632 13140716 1 18265050417270357162 13224815 77 18410282615139848229 13583140 156 16370722677419990641 14178342 30 18049708642550765961 14251751 93 18411419475444508615 14790565 3 18337967735492375117 15142383 8 14548751594676170659 15196674 1 18335424547241973717 15848702 105 18113909281421065584 16752209 62 18335972108870593413 16945 1 18335434447711225074 17492 54 18041857202174108284 19591789 44 18409735070912546207 20691752 17 17969487376566424483 20905425 154 18053382102383168358 21267235 1 18334586727981988310 22393880 68 18260824852577525893 23402539 116 18338228280829059020 23419403 2 16553699163740616784 23493267 7 17748830704730521481 23559900 14 18194111924174075231 2637199 183 18187375315367965686 2748010 2 18338225055171573229 2871803 45 18333730225999283749 296302 2 10519980465547895190 3060560 45 18186797010932789694 3286 77 17346596391579155555 34934 24 18192712469579584908 350125 39 18410013225721437385 4280585 95 17403180296651061006 463206 1 17632580431100649318 474 4 16950855820288301980 5104073 3 18335985289603486296 7495541 125 17560799973905463103 9709674 26 18410582772749828950 > <PUBCHEM_SHAPE_MULTIPOLES> 486.03 8.74 2.55 1.44 7.07 0.29 -0.52 -1.22 2.14 -0.22 0.46 -0.79 -0.12 0.14 > <PUBCHEM_SHAPE_SELFOVERLAP> 1068.544 > <PUBCHEM_SHAPE_VOLUME> 263.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM034558: Rosmaricine
