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Showing structure for CHEM024280: (+)-Erythraline
12308897 -OEChem-03242321333D 41 45 0 1 0 0 0 0 0999 V2000 -3.1468 2.4602 -1.0124 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0753 1.9948 0.8366 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4544 0.3517 -0.2579 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5576 -1.9814 -0.2924 N 0 0 1 0 0 0 0 0 0 0 0 0 -1.1556 -0.5795 0.0208 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9398 0.3890 -0.8983 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7032 -0.4617 1.4323 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3734 -0.3652 -0.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8611 -2.5957 -1.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5379 -2.7244 0.9817 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2057 -1.3287 -0.7016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6484 -2.6253 -1.2295 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0676 1.8192 -0.3321 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8529 -1.6678 1.9918 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1476 0.7982 1.9609 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3173 1.8587 1.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9853 0.7835 0.4812 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5982 -1.1367 -0.7943 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3530 0.9415 0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1385 0.0085 -0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4074 1.6155 0.4349 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9520 2.4456 -2.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9543 -0.0091 -1.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4674 0.4097 -1.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1051 -2.0395 -2.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2358 -3.6125 -1.5753 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5701 -3.1790 1.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3099 -3.4997 0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1081 -2.8575 -2.1981 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9294 -3.4268 -0.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1559 2.3946 -0.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2531 -1.8664 2.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3827 0.8705 3.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6490 2.7993 1.5873 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4207 1.5502 0.9957 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2338 -1.8777 -1.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0383 1.5497 1.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8104 2.3929 -0.2243 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6215 3.1952 -2.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2334 1.4817 -2.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9274 2.7169 -2.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 22 1 0 0 0 0 2 19 1 0 0 0 0 2 21 1 0 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 6 13 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 14 2 0 0 0 0 7 15 1 0 0 0 0 8 11 1 0 0 0 0 8 17 2 0 0 0 0 9 12 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 14 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 18 2 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 16 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 16 2 0 0 0 0 15 33 1 0 0 0 0 16 34 1 0 0 0 0 17 19 1 0 0 0 0 17 35 1 0 0 0 0 18 20 1 0 0 0 0 18 36 1 0 0 0 0 19 20 2 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 12308897 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 4 6 5 2 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 26 1 -0.56 10 0.41 11 -0.14 12 0.14 13 0.42 14 -0.29 15 -0.15 16 -0.29 17 -0.15 18 -0.15 19 0.08 2 -0.36 20 0.08 21 0.56 22 0.28 3 -0.36 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.81 5 0.55 7 -0.14 8 -0.14 9 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 5 2 3 19 20 21 rings 5 4 5 7 10 14 rings 6 4 5 8 9 11 12 rings 6 5 6 7 13 15 16 rings 6 8 11 17 18 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <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> 00BBD1A100000003 > <PUBCHEM_MMFF94_ENERGY> 67.3041 > <PUBCHEM_FEATURE_SELFOVERLAP> 46.153 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 17468239606435286181 10670039 82 17832154088835474340 10948715 1 18189607259595164927 11045515 52 17765417035046431791 11582403 64 17751897161029805101 11640471 11 15910253589891608867 11725454 13 17751909238483226829 12077114 3 18259984855684815936 12173636 292 17846512438417629048 12403814 3 18125728026202333258 12730499 353 17901388897063800181 13134695 92 16311022159901878079 13140716 1 18271539602233461810 13294875 104 17391908154770860963 13464514 151 17107628255252215629 13583140 156 18187078477741650120 14142880 1 18200883988346728601 14289901 80 17531533199873935760 14614273 12 18341898544847213699 14817 1 9128223105649221187 15848702 105 18195214833643202815 15852999 172 18337663105671147340 16945 1 18042146351983128091 17093844 174 18339349847884325712 18219364 16 18342186526752073496 18981168 100 18201175298756277308 192875 21 17841694232567597656 20510252 161 17986671687057767066 20600515 1 17388551672463549423 21304303 282 17466171592598806245 21427221 339 12902979392817637405 21524375 3 18190732038499784109 21639500 275 18055073151382283935 22907989 373 18265898132055760877 2306618 200 18129377279514470946 23419403 2 17833580927934857655 23493267 7 18187085036061654864 238 59 18051682257591106621 25 1 18124883347758230901 27216 239 18341059604621863768 2748010 2 18271541835436893174 3187 122 18044389437508428923 350125 39 18200609093328642614 474 4 17985269569034907641 5895379 119 16322835291172192941 81228 2 18043554848243445227 9981440 41 18199730531934905242 > <PUBCHEM_SHAPE_MULTIPOLES> 430.16 5.95 3.25 1.82 6.56 0.79 0.1 -4.45 0.07 -1.76 0.89 -1.91 -0.22 1.87 > <PUBCHEM_SHAPE_SELFOVERLAP> 966.72 > <PUBCHEM_SHAPE_VOLUME> 227.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM024280: (+)-Erythraline