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Showing structure for #
1131 -OEChem-09032118343D 40 41 0 0 0 0 0 0 0999 V2000 -1.3336 -2.6776 1.6894 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.2007 2.1380 -0.1715 P 0 0 0 0 0 0 0 0 0 0 0 0 -2.8514 0.5833 -0.4581 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1882 2.2430 1.4422 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7731 2.2284 -0.5379 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3256 3.1262 -0.8856 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5419 -2.1411 0.1151 N 0 3 0 0 0 0 0 0 0 0 0 0 3.5473 1.3831 -0.6756 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7212 1.0771 1.5675 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2416 -0.3142 -2.3034 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5968 -1.7978 -0.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7073 -2.0365 0.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8750 -1.9964 -0.4191 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1540 -1.8090 -0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3363 -2.6199 1.3231 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4129 -0.6346 -0.0746 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4493 -1.2558 -1.9378 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6321 -0.4133 0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0636 0.1610 -0.9807 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2629 -0.1356 1.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3442 1.7729 0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8651 3.1188 0.9727 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8691 -2.2230 -1.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5339 -2.7516 0.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7946 -2.5632 0.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2657 -1.9401 -1.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1154 -2.9522 1.9957 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4181 -0.9808 -2.3669 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1602 -0.3482 -1.9454 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0082 -1.9933 -2.6154 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5677 -0.2832 1.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6793 -0.2980 -0.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7955 -0.6747 2.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7020 0.3252 -2.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4378 -1.2985 -2.4364 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2540 3.1097 1.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6757 3.4261 0.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0605 3.8571 0.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3084 3.1215 1.8616 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2117 3.1057 -0.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 15 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 2 6 2 0 0 0 0 3 18 1 0 0 0 0 4 39 1 0 0 0 0 5 40 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 15 2 0 0 0 0 8 19 2 0 0 0 0 8 21 1 0 0 0 0 9 20 1 0 0 0 0 9 21 2 0 0 0 0 10 19 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 2 0 0 0 0 11 17 1 0 0 0 0 12 14 1 0 0 0 0 13 16 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 18 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 19 1 0 0 0 0 16 20 2 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 20 33 1 0 0 0 0 21 22 1 0 0 0 0 22 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 M CHG 1 7 1 M END > <PUBCHEM_COMPOUND_CID> 1131 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 41 77 53 70 97 47 90 64 62 104 44 98 82 5 15 95 55 21 94 11 91 75 25 79 89 1 39 59 96 23 84 102 66 60 50 57 73 6 54 7 4 22 36 81 85 45 99 78 49 34 29 14 88 24 32 16 12 103 30 26 27 13 106 100 46 40 35 63 86 20 80 93 43 83 8 61 48 18 58 92 9 28 51 68 76 105 72 10 17 74 3 67 38 19 69 52 101 56 42 31 87 33 37 71 65 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.08 10 -0.9 11 0.15 12 -0.14 13 0.66 14 0.18 15 0.22 16 -0.14 17 0.18 18 0.28 19 0.41 2 1.51 20 0.16 21 0.48 22 0.14 27 0.15 3 -0.55 33 0.15 34 0.4 35 0.4 39 0.5 4 -0.77 40 0.5 5 -0.77 6 -0.7 7 -0.18 8 -0.62 9 -0.62 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 10 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 8 10 19 cation 3 8 9 21 cation 4 2 4 5 6 anion 5 1 7 11 12 15 rings 6 8 9 16 19 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <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> 3 > <PUBCHEM_CONFORMER_ID> 0000046B00000002 > <PUBCHEM_MMFF94_ENERGY> 18.4341 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.841 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18338229466203115687 10670039 82 18261402195050700292 10764073 3 17267188373922465338 11221954 11 18341897406559366114 12156800 1 11395084325648367345 12173636 292 18263359355433610574 13122387 1 18411979148248978489 13402501 40 18126562559712292169 13764800 53 18116154561253401834 13965767 371 17749936765914606220 14123250 116 18129953277932199665 14251757 17 17845948354835343492 14466204 15 18265604399938726034 15295992 7 18335426742202578594 15848702 68 17830723266948835407 18981168 100 18335967684553391711 19930381 70 14949838476563498738 21524375 3 18266178336128391647 21860390 5 17333073236387422479 21864079 5 18411693318069135443 22749437 52 18338226094490602193 23503958 25 18337124460937816626 238 59 18126012563417042121 3524813 1 17986669483401889017 469060 322 18116167730245020041 5048184 11 18335988566906190493 526903 126 18410570691481325473 5939293 188 17619054041555057449 7808743 9 18115602563714219620 9981440 41 18266166400240300978 > <PUBCHEM_SHAPE_MULTIPOLES> 417.05 7.89 4.05 1.67 0.01 1.95 -0.24 7.08 -0.03 -2.27 0.97 0.83 -0.38 1.28 > <PUBCHEM_SHAPE_SELFOVERLAP> 846.302 > <PUBCHEM_SHAPE_VOLUME> 246.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for #<Compound:0xaf078e60>