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Showing structure for FDB010077 (Phytyl acetate)
6428538 -OEChem-09042104383D 66 65 0 1 0 0 0 0 0999 V2000 -1.1839 -2.4070 1.2343 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3863 -2.8142 0.6684 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1649 3.1342 0.4048 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6574 2.7586 0.5461 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1607 0.8823 0.6281 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2996 2.1529 -0.7067 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7910 1.8335 -0.5324 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6893 1.9274 -0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4552 -0.4835 0.4977 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1378 2.3042 -0.3712 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9209 1.0825 -0.8667 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3694 3.7867 1.6829 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8332 -1.2561 -0.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6868 0.7345 0.6761 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3765 1.3589 -1.2896 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0731 -2.5883 -0.8562 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2190 1.9228 -0.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0521 0.1283 -1.8946 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5522 -2.5365 -0.9143 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0433 -1.8241 -2.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7503 -3.0640 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7463 -3.0913 0.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5374 -2.3429 1.4129 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8488 -1.5990 2.6761 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1040 3.8896 -0.3908 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7460 2.0537 1.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2226 3.6548 0.8322 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8512 1.3325 1.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7882 1.2356 -1.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1887 2.8562 -1.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1796 1.4498 -1.4833 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3155 2.7854 -0.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2637 1.4674 -0.9291 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6791 1.1621 0.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7159 -1.0945 1.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3712 -0.3355 0.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6281 2.7069 0.5197 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1496 3.0853 -1.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3884 0.6496 -1.7237 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9169 0.3149 -0.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3602 4.2239 1.5296 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2919 4.5973 2.0079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4355 3.0588 2.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9060 -1.4774 -0.7777 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6216 -0.6678 -1.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1550 1.6952 0.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9836 0.0179 1.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1004 0.3999 -0.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3490 2.1235 -2.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3807 -3.2086 -0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4251 -3.1288 -1.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8476 2.8978 0.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2584 2.0648 -0.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2175 1.2460 0.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0623 0.3666 -2.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4816 -0.2455 -2.7513 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1272 -0.6800 -1.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2380 -0.7508 -2.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5482 -2.2073 -3.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0260 -1.9522 -2.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2286 -3.5516 0.8812 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2062 -2.6293 -0.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0739 -4.1364 0.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4235 -2.1281 3.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9334 -1.5405 2.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4514 -0.5826 2.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 23 2 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 12 1 0 0 0 0 3 25 1 0 0 0 0 4 6 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 5 28 1 0 0 0 0 6 7 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 13 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 11 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 15 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 16 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 49 1 0 0 0 0 16 19 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 55 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 21 22 1 0 0 0 0 21 61 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 23 24 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6428538 > <PUBCHEM_CONFORMER_RMSD> 1.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 48 89 84 61 86 5 4 64 16 72 47 46 31 59 30 8 18 52 13 39 43 7 32 44 92 62 36 40 82 34 57 78 26 2 35 69 79 24 68 28 45 63 94 33 90 75 65 76 3 50 53 15 56 38 88 66 9 17 23 42 41 25 71 74 93 55 27 80 14 85 83 29 81 12 10 49 11 91 60 21 70 51 37 58 6 22 67 20 54 87 77 19 73 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 10 1 -0.43 16 0.14 19 -0.28 2 -0.57 20 0.14 21 -0.29 22 0.42 23 0.66 24 0.06 61 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 15 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 12 hydrophobe 1 14 hydrophobe 1 2 acceptor 1 20 hydrophobe 3 15 17 18 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0062177A00000001 > <PUBCHEM_MMFF94_ENERGY> 24.1378 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.374 > <PUBCHEM_SHAPE_FINGERPRINT> 108634 29 18409168770984925894 12838863 1 18194096582751932034 13402501 40 18408884044696528669 1361 2 18201427057086570935 14251757 17 18261398810653270593 14251764 38 18335137635131890215 14787075 74 18340194198818851373 17093844 170 18339358566071772288 20764821 26 18338529563878654859 21197605 99 18270111435091494991 21304304 249 18119235187451089714 23558518 356 17982739580068955976 373842 8 18263915563000391266 437795 51 18189623740250174161 463206 1 18271515447020891197 5081480 168 17558302914875686326 > <PUBCHEM_SHAPE_MULTIPOLES> 482.17 10.09 5.38 1.83 1.8 0.38 0.45 -2.55 -1.86 0.41 1.37 1.73 0.8 2.34 > <PUBCHEM_SHAPE_SELFOVERLAP> 898.138 > <PUBCHEM_SHAPE_VOLUME> 302.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB010077 (Phytyl acetate)