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Quantitative metabolomics services for biomarker discovery and validation.
Specializing in ready to use metabolomics kits.
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Showing structure for FDB022960 (8,9-DiHETrE)
3246873 -OEChem-10181908453D 58 57 0 1 0 0 0 0 0999 V2000 -3.1381 -3.5010 -1.0675 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9748 -1.6069 -1.2484 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4160 2.0247 2.6268 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1089 3.9763 1.4964 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1094 -2.2911 -0.3075 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6459 -1.8997 -0.0230 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9377 -1.2373 -1.0591 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8834 -3.0303 0.6838 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3727 1.2502 -1.1351 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1055 0.8538 -1.9021 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0781 0.0460 -0.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3654 -2.5122 1.3439 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0521 0.1267 -0.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7315 2.5007 0.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4241 2.0316 -2.5995 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5862 1.2206 -0.7164 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3805 3.1086 0.4458 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5950 -2.9679 1.0606 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8490 -2.4505 1.7003 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1495 -0.5201 0.6646 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7513 -1.8013 0.6916 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5701 2.2112 1.3854 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1260 1.6048 -3.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2797 2.8632 1.8162 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6050 -2.5132 0.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6345 -0.9937 0.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9400 -1.6405 -1.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5041 -1.0639 -2.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6384 -3.8280 -0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5088 -3.4676 1.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1006 1.6654 -1.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1226 2.0630 -0.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3858 0.3999 -1.2104 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3596 0.0857 -2.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6134 -0.0037 0.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2428 -1.7288 2.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4292 -0.6250 -1.0498 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9261 0.5331 0.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3387 2.3517 0.9547 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2736 3.2183 -0.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2076 2.8208 -1.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0987 2.4584 -3.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0536 1.2723 -1.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5619 4.0757 0.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7923 3.3231 -0.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6665 -3.3349 -1.9018 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0893 -1.2706 -1.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7113 -3.7585 0.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3817 -3.2897 2.1626 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6134 -1.7474 2.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7890 0.1389 1.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1215 -2.4586 -0.0945 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3094 1.2772 0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1570 1.9858 2.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4171 1.2099 -2.5326 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3081 0.8308 -4.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6572 2.4595 -3.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2641 2.4203 2.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 46 1 0 0 0 0 2 6 1 0 0 0 0 2 47 1 0 0 0 0 3 24 1 0 0 0 0 3 58 1 0 0 0 0 4 24 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 7 11 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 12 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 15 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 16 2 3 0 0 0 11 35 1 0 0 0 0 12 18 2 3 0 0 0 12 36 1 0 0 0 0 13 20 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 23 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 17 22 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 48 1 0 0 0 0 19 21 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 21 2 3 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 22 24 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 3246873 > <PUBCHEM_CONFORMER_RMSD> 1.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 54 41 56 7 74 49 20 60 4 35 17 9 59 38 47 67 18 72 55 27 2 25 50 31 69 48 32 58 46 66 26 53 73 34 45 70 30 61 52 19 42 10 37 11 5 71 57 51 65 16 15 44 43 14 40 64 63 6 24 13 39 62 36 22 21 68 8 33 28 29 23 12 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 -0.68 11 -0.29 12 -0.29 13 0.14 14 0.14 16 -0.29 18 -0.29 19 0.28 2 -0.68 20 -0.29 21 -0.29 22 0.06 24 0.66 3 -0.65 35 0.15 36 0.15 4 -0.57 43 0.15 46 0.4 47 0.4 48 0.15 5 0.28 51 0.15 52 0.15 58 0.5 6 0.28 7 0.14 8 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 15 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 23 hydrophobe 1 3 acceptor 1 4 acceptor 3 3 4 24 anion 4 14 16 17 22 hydrophobe 5 9 10 13 15 20 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 3 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00318B1900000001 > <PUBCHEM_MMFF94_ENERGY> 12.1244 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.808 > <PUBCHEM_SHAPE_FINGERPRINT> 10708813 3 18187650146098679134 11513181 2 17555440739710665887 12539773 59 18411133658129703102 12788726 201 18268447861076578036 14117953 113 16968284921712588396 14289585 56 17320152918257309910 14932702 115 18130212757927785185 15297060 5 17915458285758032562 161222 10 18055097401037370548 17818456 19 18269272370291162550 20531524 4 17546164564071227136 3493558 16 17769377123847915806 > <PUBCHEM_SHAPE_MULTIPOLES> 470.43 8.99 5.36 2.57 3.72 0.51 0.71 -0.23 2.32 -2.13 -1.56 1.29 -2.27 -3.8 > <PUBCHEM_SHAPE_SELFOVERLAP> 887.074 > <PUBCHEM_SHAPE_VOLUME> 289.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB022960 (8,9-DiHETrE)