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Showing structure for FDB015068 (Dodecyl 2-methylpropanoate)
243691 -OEChem-09042107293D 50 49 0 0 0 0 0 0 0999 V2000 4.8189 -0.2794 0.1566 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1873 1.4950 -0.3902 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6764 -0.3929 0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9810 0.3645 -0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4235 0.4482 -0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2746 -0.3924 0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1195 -0.3136 0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5418 0.3934 -0.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1346 0.5190 -0.1053 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8317 -0.3981 0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4071 -0.2982 0.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0988 0.3739 -0.2548 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6716 0.5163 -0.1039 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3505 -0.4266 0.0727 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1551 -0.6374 0.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0300 0.3367 -0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3662 0.0954 0.8476 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5268 -1.4038 -0.9872 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6717 -0.7355 1.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6480 -1.2910 -0.4582 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9733 1.2964 0.4804 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9981 0.6595 -1.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4505 1.3404 0.5528 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4337 0.8007 -1.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2758 -1.3391 -0.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2865 -0.6498 1.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1019 -1.2130 -0.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1040 -0.6548 1.2158 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5010 0.6944 -1.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5670 1.3164 0.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1348 1.4066 0.5385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1200 0.8706 -1.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7957 -1.3292 -0.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8781 -0.6858 1.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4180 -0.6772 1.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4181 -1.1856 -0.5036 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0884 0.6132 -1.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1271 1.3240 0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6952 0.8573 -1.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6814 1.3920 0.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3661 -1.3727 -0.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2452 0.1410 -0.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4047 -0.6503 1.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8024 -1.3402 1.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0889 0.6656 1.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1532 -0.6126 1.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7866 0.8015 0.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3192 -2.1318 -0.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6610 -1.9463 -1.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8762 -0.7267 -1.7747 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 16 1 0 0 0 0 2 16 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 6 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 243691 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 73 63 84 58 68 14 27 5 76 3 31 7 24 32 54 49 40 66 43 37 77 46 23 88 8 6 61 67 45 39 52 75 51 79 83 71 16 21 86 18 35 74 87 47 4 33 10 62 19 48 30 11 2 81 44 65 55 42 59 41 60 26 25 72 28 15 13 56 64 53 20 50 12 36 85 17 29 57 69 78 82 9 38 34 80 70 22 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 5 1 -0.43 13 0.28 15 0.06 16 0.66 2 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 14 hydrophobe 1 2 acceptor 3 15 17 18 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0003B7EB00000001 > <PUBCHEM_MMFF94_ENERGY> 4.3438 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 11315181 36 11602540915118557773 11638347 137 16988847155252455766 13885169 127 18410012109705056649 14123256 10 18411699885649079017 14202775 3 18334862719088147171 14251764 18 17418098706675726019 14251764 46 18410573985525997594 14428016 248 13984666932438495223 15510794 2 18411423921548640367 155225 1 8718535118223888462 20621476 8 17530962484387443647 21095086 128 18343581841858154471 21315763 28 18411419505325072105 21362267 313 14045197216263487415 22224240 67 11743838062338016349 232437 2 18260830402202812011 23521765 1 18341894095709273609 23581129 1 18409448089539575889 246663 6 18187085053135905273 28498 318 18412545392362466958 33684 2 18113898260814507035 5283156 175 17988926660667414254 67123 10 18335420180098607195 8209 1 18260547827223622681 > <PUBCHEM_SHAPE_MULTIPOLES> 358.69 36.47 0.96 0.73 34.82 0.03 -0.01 4.09 0.19 -1.32 -0.14 -0.69 0.06 0.52 > <PUBCHEM_SHAPE_SELFOVERLAP> 654.102 > <PUBCHEM_SHAPE_VOLUME> 229.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB015068 (Dodecyl 2-methylpropanoate)