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Showing structure for FDB023192 (Levan)
22833608 -OEChem-09032120423D 66 68 0 1 0 0 0 0 0999 V2000 -0.9504 -2.2588 -0.8883 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4787 -0.4249 0.5138 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0271 0.8346 -0.7224 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4936 -1.2516 -0.3278 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1337 -0.8844 1.6119 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0263 -4.2671 1.6862 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8060 1.0842 -0.5496 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8744 1.7808 2.0106 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1009 -3.7210 -2.1602 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0166 3.7552 -0.3665 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6197 -1.0215 -0.9330 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0230 1.3725 1.0225 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3810 1.5326 1.6844 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5885 1.1544 1.5605 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8665 1.1733 -3.5052 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3867 3.7585 0.3505 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3752 -2.3491 -0.3358 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1819 -2.2426 1.1821 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9099 -2.7082 0.0873 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1778 -2.8760 1.4193 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2184 -1.2245 -0.9373 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4817 0.5896 0.5871 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0289 -1.6792 0.1460 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8384 1.9141 0.9852 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9664 -3.7033 -0.7514 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2335 2.3569 -0.3301 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3269 1.9496 -1.3113 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3395 -0.2247 -0.8266 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6926 -0.3112 -0.1300 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0717 1.1473 0.0018 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7207 1.7761 0.3185 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5837 0.1550 1.5407 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7821 1.5434 -2.6698 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6801 3.2701 0.0368 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9845 -2.7388 1.7386 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3189 -3.6620 -0.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7258 -2.4391 2.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7238 -0.2594 -0.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3076 -1.3197 -2.0264 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5043 -1.6034 -0.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7425 -2.0593 0.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5813 2.6499 1.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9533 -3.8691 -0.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3220 -4.5438 -0.4794 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2778 1.8555 -0.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0697 2.7458 -1.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4417 -0.3326 -1.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6444 -0.8258 0.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4853 1.5175 -0.9441 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2029 -0.0110 2.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1110 -0.7418 1.2112 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0389 -0.5317 1.5701 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5207 -4.3517 2.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1130 0.6799 -2.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2425 2.3679 -3.1447 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8747 3.4804 -1.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4022 3.8071 0.6600 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4300 2.6403 2.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2146 -3.5983 -2.5415 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8583 4.2027 -0.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2661 -1.9181 -1.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6717 1.0211 1.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6767 0.6471 1.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2694 0.8661 2.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3369 0.4427 -3.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3871 4.7126 0.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 19 1 0 0 0 0 2 22 1 0 0 0 0 2 23 1 0 0 0 0 3 22 1 0 0 0 0 3 27 1 0 0 0 0 4 21 1 0 0 0 0 4 28 1 0 0 0 0 5 18 1 0 0 0 0 5 52 1 0 0 0 0 6 20 1 0 0 0 0 6 53 1 0 0 0 0 7 28 1 0 0 0 0 7 31 1 0 0 0 0 8 24 1 0 0 0 0 8 58 1 0 0 0 0 9 25 1 0 0 0 0 9 59 1 0 0 0 0 10 26 1 0 0 0 0 10 60 1 0 0 0 0 11 29 1 0 0 0 0 11 61 1 0 0 0 0 12 30 1 0 0 0 0 12 62 1 0 0 0 0 13 31 1 0 0 0 0 13 63 1 0 0 0 0 14 32 1 0 0 0 0 14 64 1 0 0 0 0 15 33 1 0 0 0 0 15 65 1 0 0 0 0 16 34 1 0 0 0 0 16 66 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 17 25 1 0 0 0 0 18 20 1 0 0 0 0 18 35 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 24 1 0 0 0 0 22 32 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 26 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 27 33 1 0 0 0 0 27 46 1 0 0 0 0 28 29 1 0 0 0 0 28 47 1 0 0 0 0 29 30 1 0 0 0 0 29 48 1 0 0 0 0 30 31 1 0 0 0 0 30 49 1 0 0 0 0 31 34 1 0 0 0 0 32 50 1 0 0 0 0 32 51 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 34 56 1 0 0 0 0 34 57 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 22833608 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 18 26 41 19 36 3 7 27 30 9 33 28 10 39 32 49 21 13 38 8 16 29 44 43 20 5 17 12 35 6 40 48 42 47 2 11 24 34 23 22 31 25 46 45 15 37 14 4 50 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 45 1 -0.56 10 -0.68 11 -0.68 12 -0.68 13 -0.68 14 -0.68 15 -0.68 16 -0.68 17 0.28 18 0.28 19 0.28 2 -0.56 20 0.28 21 0.28 22 0.56 23 0.28 24 0.28 25 0.28 26 0.28 27 0.28 28 0.56 29 0.28 3 -0.56 30 0.28 31 0.56 32 0.28 33 0.28 34 0.28 4 -0.56 5 -0.68 52 0.4 53 0.4 58 0.4 59 0.4 6 -0.68 60 0.4 61 0.4 62 0.4 63 0.4 64 0.4 65 0.4 66 0.4 7 -0.56 8 -0.68 9 -0.68 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13 > <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 14 donor 1 15 acceptor 1 15 donor 1 16 acceptor 1 16 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 5 1 17 18 19 20 rings 5 3 22 24 26 27 rings 5 7 28 29 30 31 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 34 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 12 > <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> 1 > <PUBCHEM_CONFORMER_ID> 015C69C800000001 > <PUBCHEM_MMFF94_ENERGY> 117.1086 > <PUBCHEM_FEATURE_SELFOVERLAP> 152.472 > <PUBCHEM_SHAPE_FINGERPRINT> 10670039 82 17758130567832646060 11595378 159 17458058291791411800 12156800 1 17325994945542049901 12422481 6 18120119392025348651 13122387 1 18410575076263672056 13402501 40 18411990160476047080 13583140 156 17603572028567069648 14251751 93 18334571360789424496 14251764 38 18269842076365063144 14466204 15 18339642244651873730 15721738 202 13613379571845846984 15840311 113 17839207138358222425 20715895 44 18272379654490903522 20764821 26 18269842067585490648 21033648 144 18410572903226089142 21033648 29 18113894927498282404 23559900 14 18272658965511088834 238 59 18122041149219184677 25019877 29 17415861316594410079 3187 122 17899704753959873307 392239 28 18269295542077100691 469060 322 17822009856838200959 5081480 168 17269777727414659494 508706 21 18334571377979752324 9981440 41 18341336677257953642 > <PUBCHEM_SHAPE_MULTIPOLES> 605.8 10.61 5.09 2.06 8.29 1.97 1.16 -7.6 -0.89 0.05 0.04 -2.34 -0.19 2.09 > <PUBCHEM_SHAPE_SELFOVERLAP> 1265.893 > <PUBCHEM_SHAPE_VOLUME> 342.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB023192 (Levan)