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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM026080: MFA
44143572 -OEChem-03252317043D 65 69 0 1 0 0 0 0 0999 V2000 4.0197 -1.5968 0.9211 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4918 1.1557 0.0577 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4946 -1.1428 -0.2191 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9156 0.3410 -0.0288 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1301 -0.9748 0.1563 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3528 -0.7748 0.5501 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1078 0.2393 -0.3477 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1940 -0.1325 -0.7644 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1304 1.3189 -0.9383 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5951 0.4583 0.1442 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3078 1.5517 -0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3730 -1.7325 -1.1607 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7270 -1.2565 -1.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0940 -2.1215 0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2245 1.0218 1.3164 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2780 -0.8911 0.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3930 1.2130 -0.9601 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5858 -2.0188 0.6391 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6451 1.2809 1.4584 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2578 -0.6669 0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8903 1.3500 -0.6521 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7345 -0.9360 0.3578 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4701 0.0846 -0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6157 -0.0535 0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9275 -0.0684 -0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3615 -0.0652 -1.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1407 0.5327 1.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6324 0.5093 -1.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4115 1.1073 1.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1573 1.0954 0.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9230 1.1723 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5869 -1.5663 0.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3401 -0.3649 1.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1652 -0.1986 -1.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6235 0.6879 -1.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0995 0.9513 -1.9717 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6531 2.2831 -0.9832 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2929 2.0959 0.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7885 2.2140 -1.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5954 -1.5293 -1.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3849 -2.8153 -0.9948 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4391 -2.0875 -1.7536 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6011 -0.8764 -2.7159 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7657 -2.6569 1.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8355 -2.7589 -0.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6977 0.3401 2.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3193 1.3913 1.8075 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8939 1.8774 1.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2841 0.6791 -1.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9871 2.2181 -1.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1148 -2.9553 0.8055 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3295 2.3168 1.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0062 0.8528 2.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6550 1.3273 1.8816 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4057 1.6391 -1.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0416 2.1633 0.0682 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2107 -1.8480 0.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9658 -0.5221 -1.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5679 0.5491 2.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2135 0.4994 -1.9993 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8202 1.5641 2.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1469 1.5426 0.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2487 2.2077 0.2135 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2936 0.5784 0.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3226 0.7946 -0.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 2 25 1 0 0 0 0 2 31 1 0 0 0 0 3 25 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 12 1 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 14 1 0 0 0 0 6 33 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 34 1 0 0 0 0 8 13 1 0 0 0 0 8 20 1 0 0 0 0 8 35 1 0 0 0 0 9 11 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 10 19 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 13 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 18 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 18 2 0 0 0 0 16 22 1 0 0 0 0 17 21 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 24 1 0 0 0 0 21 23 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 23 2 0 0 0 0 22 57 1 0 0 0 0 23 25 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 26 28 1 0 0 0 0 26 58 1 0 0 0 0 27 29 2 0 0 0 0 27 59 1 0 0 0 0 28 30 2 0 0 0 0 28 60 1 0 0 0 0 29 30 1 0 0 0 0 29 61 1 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 44143572 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 43 110 106 68 96 98 90 131 116 78 75 3 8 128 4 40 49 134 108 2 95 126 102 113 64 130 107 69 29 80 39 115 51 111 112 21 81 12 42 45 56 109 88 105 54 94 114 59 53 32 103 19 91 73 86 9 46 60 92 41 22 61 133 20 120 117 36 63 83 99 26 84 15 85 129 6 14 65 66 10 17 121 18 79 119 89 74 62 47 125 25 87 104 97 44 132 27 52 118 30 23 123 34 122 57 72 76 5 33 37 101 77 100 70 55 48 31 124 38 58 67 35 82 16 127 13 24 71 93 28 7 50 11 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.57 10 0.14 14 0.14 16 -0.14 18 -0.29 2 -0.43 20 0.42 21 0.14 22 -0.15 23 -0.12 24 0.09 25 0.71 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.28 51 0.15 57 0.15 58 0.15 59 0.15 60 0.15 61 0.15 62 0.15 8 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 3 acceptor 5 4 5 8 12 13 rings 6 10 16 17 21 22 23 rings 6 24 26 27 28 29 30 rings 6 4 5 6 7 9 11 rings 6 6 7 10 14 16 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 31 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 3 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 3 > <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> 6 > <PUBCHEM_CONFORMER_ID> 02A193D400000001 > <PUBCHEM_MMFF94_ENERGY> 99.063 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.722 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 17967532389695759560 10050765 1 10374710811785313740 11135609 187 18338237064480498739 11181472 205 16271097999454871761 11315181 36 17917715708564577137 11456790 92 14634877410227506437 11719270 70 18412827976026737918 11991303 11 15554438639632048252 12107698 1 16660362584286330365 12133447 93 18265626394155253245 12236239 1 16660362593350738498 12516196 113 18343018891641125344 12838862 33 18261097578985331621 13383665 225 18268170685552769236 13811026 1 18334851671787774070 14251764 18 17822008718001661787 15131766 46 16054884724590577040 15183329 4 18113340807812712540 15301273 46 18202848755596151148 15419008 47 18273490178347281264 15439362 3 17025733738829603228 15461852 350 18202002178908886479 15840311 113 18186524337103997068 15849732 13 18060138760333810644 16087824 20 18261110722113447397 18365409 1 17274250781108183150 18608769 82 18335703871262839315 18681886 176 18336823182441917209 21033648 29 18129928101297718378 21130935 74 18339081484752277251 21150785 3 18113900467816027269 21792934 111 18060131026136635394 21792961 116 13038913191985392113 22224240 67 18273212015127179342 23559900 14 18272364321341898065 23576562 1 17559945696536976365 24771293 8 18411422778770783197 249057 25 15140972716217755559 249057 3 18186803612186948749 3178227 256 17749401355913985737 335352 9 18333449868188745855 34797466 226 16917353641103011268 350125 39 18333449846149634061 3633792 109 16845301509836111951 4073 2 17530972414626704482 4325135 7 17967816055242863460 4403749 210 17773305949861942942 5758199 1 18409731738239314891 > <PUBCHEM_SHAPE_MULTIPOLES> 620.36 23.13 1.78 1.23 3.56 0.45 -0.01 -7.84 0.32 0.85 0.08 -1.34 -0.05 0.91 > <PUBCHEM_SHAPE_SELFOVERLAP> 1349.282 > <PUBCHEM_SHAPE_VOLUME> 334.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM026080: MFA
