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Showing structure for FDB001975 (Euglobal III)
131750974 -OEChem-03252305353D 71 74 0 1 0 0 0 0 0999 V2000 0.7031 -1.3898 1.6381 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3001 1.7574 -1.6257 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3109 -2.5448 -1.2286 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6404 -3.8861 0.9557 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6175 1.0968 -2.7263 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8272 -1.3492 -0.9496 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3982 -1.3225 -0.4285 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2265 -0.0529 -0.4306 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0007 -1.9755 0.8664 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9180 -1.9763 -0.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0129 -1.5812 -2.4302 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4800 -2.1001 1.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7800 1.0390 -1.3062 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6674 -0.8942 1.6153 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8689 0.4305 0.7815 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4490 1.2077 0.5318 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0268 2.1139 -0.9922 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0030 1.3403 1.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4557 2.4625 0.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0113 -0.7284 3.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4591 0.2189 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0195 1.9559 1.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5216 -1.0416 0.6057 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7251 3.1420 -2.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0287 3.0394 1.3478 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3577 0.5452 -1.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4879 -1.9646 0.2059 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3098 -0.3845 -1.4246 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4223 4.1095 0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5843 3.6921 2.6158 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3765 -1.6376 -0.8171 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5810 -3.2700 0.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -0.0519 -2.5064 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6336 -1.4517 -1.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6630 0.2990 0.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4025 -2.9968 0.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4580 -1.4854 1.7308 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9038 -3.0655 -0.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8985 -1.6108 -0.4374 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8162 -1.7455 0.9514 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1671 -2.6471 -2.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1460 -1.2646 -3.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8903 -1.0353 -2.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2971 -2.9604 1.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0311 -2.4030 0.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1314 0.9778 -2.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1716 0.0993 -0.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2119 1.9077 -0.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7063 1.8047 2.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8719 0.7416 1.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6063 3.1425 0.2335 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2150 3.0609 0.8923 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7656 -1.6400 3.6673 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0663 -0.5072 3.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4091 0.0684 3.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4896 1.2563 2.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2218 2.4527 2.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6437 3.2152 -2.2132 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1005 4.1239 -1.7491 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1835 2.8990 -3.0200 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8827 2.5877 0.8326 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5275 4.5492 0.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1486 3.7354 -0.5486 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1402 4.9212 0.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7936 4.1882 3.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3423 4.4427 2.3672 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0570 2.9464 3.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6560 -3.6758 1.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8805 1.7899 -2.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6269 -0.8921 -3.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1533 -3.4145 -0.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 23 1 0 0 0 0 2 26 1 0 0 0 0 2 69 1 0 0 0 0 3 31 1 0 0 0 0 3 71 1 0 0 0 0 4 32 2 0 0 0 0 5 33 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 34 1 0 0 0 0 8 13 1 0 0 0 0 8 35 1 0 0 0 0 9 12 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 14 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 17 2 0 0 0 0 13 46 1 0 0 0 0 14 15 1 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 15 47 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 16 48 1 0 0 0 0 17 19 1 0 0 0 0 17 24 1 0 0 0 0 18 19 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 23 1 0 0 0 0 21 26 2 0 0 0 0 22 25 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 27 2 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 24 60 1 0 0 0 0 25 29 1 0 0 0 0 25 30 1 0 0 0 0 25 61 1 0 0 0 0 26 28 1 0 0 0 0 27 31 1 0 0 0 0 27 32 1 0 0 0 0 28 31 2 0 0 0 0 28 33 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 30 67 1 0 0 0 0 32 68 1 0 0 0 0 33 70 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 131750974 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 35 10 12 34 25 39 13 44 22 18 19 33 27 46 37 14 48 31 20 24 41 15 16 6 26 11 8 42 23 17 2 36 45 32 29 3 47 30 7 21 9 5 40 43 28 38 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.36 10 0.09 11 0.09 13 -0.19 14 0.28 16 0.14 17 -0.28 19 0.14 2 -0.53 21 -0.14 23 0.08 24 0.14 26 0.08 27 0.09 28 0.09 3 -0.53 31 0.08 32 0.42 33 0.42 34 0.1 35 0.1 4 -0.57 46 0.15 5 -0.57 6 -0.19 68 0.06 69 0.45 7 -0.19 70 0.06 71 0.45 8 -0.06 9 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 2 donor 1 3 donor 1 4 acceptor 1 5 acceptor 3 25 29 30 hydrophobe 3 6 10 11 hydrophobe 6 1 14 15 16 21 23 rings 6 21 23 26 27 28 31 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 33 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 5 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 17 > <PUBCHEM_CONFORMER_ID> 07DA5C3E00000001 > <PUBCHEM_MMFF94_ENERGY> 122.3775 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.702 > <PUBCHEM_SHAPE_FINGERPRINT> 10764073 3 17467299601624950056 10928967 22 18273207625945559599 10930396 42 18195786653517143032 12156800 1 14832154217017300870 12788726 201 17837505046300783864 14713325 29 17026036018605977112 14739800 52 14635419580521955279 15324884 4 17541960018473491352 15684973 49 17406286425973661542 17909252 39 18410853282933619235 1813 80 17132121229427515822 19319366 153 17682126478495828873 20600515 1 17558253341882990888 20739085 24 12750940136041127130 20775438 99 17982996036903632423 22182313 1 18048602817690375659 23559900 14 18262799712694353213 238 59 18338525260400422022 238918 7 17910098450241335104 35225 105 13119442591756073089 463206 1 17980472365632995499 57527295 17 18410584958893190888 6669772 16 17842552122806141832 70251023 43 17845388772109947355 > <PUBCHEM_SHAPE_MULTIPOLES> 649.78 9.67 4.61 2.65 7.22 2.01 0.21 -5.18 6.58 -3.18 -1.4 -1.32 0.69 1.17 > <PUBCHEM_SHAPE_SELFOVERLAP> 1378.394 > <PUBCHEM_SHAPE_VOLUME> 361.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB001975 (Euglobal III)
