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Showing structure for #
444514 -OEChem-03122000203D 84 86 0 1 0 0 0 0 0999 V2000 -0.7851 -0.3386 -0.2346 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8212 -0.0390 -0.8527 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4614 1.2401 0.1114 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9931 0.4615 1.0962 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6187 0.2441 -1.4751 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1563 2.4361 0.4655 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9321 -1.4061 1.1516 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4936 -0.9915 -0.4772 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2678 -0.6027 2.3695 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2559 -1.3055 -0.8913 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3575 -2.8678 -1.2115 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2549 2.6137 -2.8117 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6295 1.1780 3.7209 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9485 3.7648 1.5979 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2111 -0.4545 -3.4493 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5108 -3.9149 1.4627 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5387 3.3525 -0.2078 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9496 -1.7818 -1.6856 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7834 -1.9661 1.4870 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5750 0.1973 -0.2030 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1825 1.9894 0.1278 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2443 1.6853 -0.3387 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1864 1.0072 -0.4857 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4730 -0.6604 -0.8303 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4488 0.3536 -0.4083 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8070 -0.5080 0.0664 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1136 -0.7303 -0.7032 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9667 -0.5079 0.7456 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5932 1.1431 -1.0489 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2649 -1.0700 0.2483 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1906 -1.3294 0.3291 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3246 -0.0974 1.4283 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9461 0.0492 2.0777 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7074 -2.1518 -0.6127 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2247 -0.4560 -0.3898 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1390 1.9248 -2.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9375 1.0990 3.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3938 4.1209 0.5615 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5110 -1.5476 -2.9763 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3879 -3.2076 1.9515 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5725 5.5062 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4549 -2.8096 -3.7950 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1484 -3.6222 3.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6233 -0.0456 0.8689 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2274 1.9032 1.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3977 2.0104 -1.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2689 1.1716 -1.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4059 -0.4813 -1.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0302 -0.3166 -1.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4575 -1.4519 0.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3612 0.1892 -1.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1950 0.1220 1.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0252 1.8557 -0.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1806 -2.1017 0.6116 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8675 -2.1306 -0.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6929 0.8768 1.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6116 -0.9031 2.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6859 0.2622 0.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 -2.3945 0.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6474 -2.4797 -1.0663 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1843 3.7377 -1.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3664 2.6564 -2.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7595 1.2504 -3.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0577 2.1439 1.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1129 -2.7404 -1.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6333 0.8387 3.9875 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1953 2.0864 2.7869 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4760 -1.4426 2.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6948 -1.9595 0.3880 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5933 -0.0814 -0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9274 -1.4464 2.7128 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0550 -0.7595 -0.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1904 -3.8131 -1.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9436 3.1024 -3.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6185 6.0400 0.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9322 5.4475 -1.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3051 6.0551 0.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6459 1.8551 4.4185 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8140 -3.5458 -3.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0432 -2.5903 -4.7839 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4619 -3.2199 -3.9098 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2201 -3.4525 3.0439 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9857 -4.6864 3.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7956 -3.0432 4.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 20 1 0 0 0 0 2 26 1 0 0 0 0 3 23 1 0 0 0 0 3 25 1 0 0 0 0 4 26 1 0 0 0 0 4 33 1 0 0 0 0 5 29 1 0 0 0 0 5 35 1 0 0 0 0 6 22 1 0 0 0 0 6 64 1 0 0 0 0 7 28 1 0 0 0 0 7 69 1 0 0 0 0 8 30 1 0 0 0 0 8 70 1 0 0 0 0 9 32 1 0 0 0 0 9 71 1 0 0 0 0 10 35 1 0 0 0 0 10 72 1 0 0 0 0 11 34 1 0 0 0 0 11 73 1 0 0 0 0 12 36 1 0 0 0 0 12 74 1 0 0 0 0 13 37 1 0 0 0 0 13 78 1 0 0 0 0 14 38 2 0 0 0 0 15 39 2 0 0 0 0 16 40 2 0 0 0 0 17 21 1 0 0 0 0 17 38 1 0 0 0 0 17 61 1 0 0 0 0 18 27 1 0 0 0 0 18 39 1 0 0 0 0 18 65 1 0 0 0 0 19 31 1 0 0 0 0 19 40 1 0 0 0 0 19 68 1 0 0 0 0 20 22 1 0 0 0 0 20 24 1 0 0 0 0 20 44 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 24 34 1 0 0 0 0 24 48 1 0 0 0 0 25 28 1 0 0 0 0 25 29 1 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 27 30 1 0 0 0 0 27 51 1 0 0 0 0 28 31 1 0 0 0 0 28 52 1 0 0 0 0 29 36 1 0 0 0 0 29 53 1 0 0 0 0 30 32 1 0 0 0 0 30 54 1 0 0 0 0 31 35 1 0 0 0 0 31 55 1 0 0 0 0 32 33 1 0 0 0 0 32 56 1 0 0 0 0 33 37 1 0 0 0 0 33 57 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 35 58 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 37 66 1 0 0 0 0 37 67 1 0 0 0 0 38 41 1 0 0 0 0 39 42 1 0 0 0 0 40 43 1 0 0 0 0 41 75 1 0 0 0 0 41 76 1 0 0 0 0 41 77 1 0 0 0 0 42 79 1 0 0 0 0 42 80 1 0 0 0 0 42 81 1 0 0 0 0 43 82 1 0 0 0 0 43 83 1 0 0 0 0 43 84 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 444514 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 4 9 13 6 18 7 12 16 8 10 15 11 17 5 14 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 54 1 -0.56 10 -0.68 11 -0.68 12 -0.68 13 -0.68 14 -0.57 15 -0.57 16 -0.57 17 -0.73 18 -0.73 19 -0.73 2 -0.56 20 0.28 21 0.3 22 0.28 23 0.56 24 0.28 25 0.28 26 0.56 27 0.3 28 0.28 29 0.28 3 -0.56 30 0.28 31 0.3 32 0.28 33 0.28 34 0.28 35 0.56 36 0.28 37 0.28 38 0.57 39 0.57 4 -0.56 40 0.57 41 0.06 42 0.06 43 0.06 5 -0.56 6 -0.68 61 0.37 64 0.4 65 0.37 68 0.37 69 0.4 7 -0.68 70 0.4 71 0.4 72 0.4 73 0.4 74 0.4 78 0.4 8 -0.68 9 -0.68 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 16.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 30 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 12 acceptor 1 12 donor 1 13 acceptor 1 13 donor 1 14 acceptor 1 15 acceptor 1 16 acceptor 1 17 donor 1 18 donor 1 19 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 1 20 21 22 23 24 rings 6 4 26 27 30 32 33 rings 6 5 25 28 29 31 35 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 43 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 15 > <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> 0006C86200000001 > <PUBCHEM_MMFF94_ENERGY> 104.9713 > <PUBCHEM_FEATURE_SELFOVERLAP> 152.484 > <PUBCHEM_SHAPE_FINGERPRINT> 10653451 467 18060133267160543314 12342043 65 17916326960506157678 13782708 43 17896322596516946995 13947930 73 18190179182041930915 14068700 686 18200594670875728132 15183329 4 14851879231875238240 15530120 55 15936702578500959103 23569914 152 11967826177513350019 2747138 104 18413388744226079928 394071 54 17275387616703341006 49967989 163 18187368688043400381 508706 21 18269558230535094124 613672 6 18412543232463376431 6700243 42 17970654924797699959 86090 222 18272665532142356742 > <PUBCHEM_SHAPE_MULTIPOLES> 776.07 18.89 4.83 3.34 3.42 4.06 -0.17 -13.57 3.67 -7.54 1.15 3.66 -1.72 7.46 > <PUBCHEM_SHAPE_SELFOVERLAP> 1592.269 > <PUBCHEM_SHAPE_VOLUME> 437 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for #<Compound:0x8960e9b8>
