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Showing structure for FDB001458 ((3R)-Linalyl diphosphate)
13856096 -OEChem-10012102053D 39 38 0 1 0 0 0 0 0999 V2000 1.7819 1.2838 0.0306 P 0 0 2 0 0 0 0 0 0 0 0 0 4.1056 -0.4968 0.3204 P 0 0 0 0 0 0 0 0 0 0 0 0 0.2582 1.0507 0.4871 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5425 -0.0942 0.3997 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3799 2.3362 1.1039 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9349 1.7062 -1.4019 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1038 -2.0728 0.6791 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4109 -0.4703 -1.2665 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0139 0.3512 1.1610 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5362 0.0596 -0.1881 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9261 0.0569 0.4931 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9283 -0.9515 -0.0790 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6346 0.5348 -1.6431 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1632 -1.2703 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2645 -0.8270 0.5997 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2943 -0.0357 0.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6921 -2.0562 -0.9432 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6094 0.0436 0.9671 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1934 0.8518 -0.9671 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7988 -0.1253 1.5702 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3427 1.0723 0.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5653 -1.9736 0.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0424 -0.8540 -1.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3988 -0.0141 -2.2013 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2828 0.3930 -2.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8888 1.6002 -1.6922 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2504 -1.6138 1.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3842 -1.4446 1.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1751 -2.9872 -0.6644 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6602 -1.8123 -1.9974 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6380 -0.6331 1.8275 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7828 1.0599 1.3349 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4301 -0.2320 0.2971 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8695 0.4927 -1.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1919 0.9255 -1.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4909 1.8732 -0.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1890 3.2914 0.9883 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9614 -2.5395 0.7729 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3328 -0.6008 -1.5750 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 9 2 0 0 0 0 3 10 1 0 0 0 0 5 37 1 0 0 0 0 7 38 1 0 0 0 0 8 39 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 15 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 17 2 0 0 0 0 14 27 1 0 0 0 0 15 16 2 0 0 0 0 15 28 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 13856096 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 60 57 67 86 83 4 85 82 58 106 12 16 108 77 28 88 47 76 87 14 7 98 23 51 101 40 71 96 70 15 13 42 48 73 92 21 63 39 54 8 55 95 53 49 10 45 89 5 79 99 91 34 74 27 84 9 52 24 37 59 64 46 107 93 105 90 109 81 36 100 44 72 33 50 65 43 30 35 78 18 20 26 75 66 2 29 102 3 56 17 69 61 104 32 94 6 38 97 80 68 25 19 11 103 62 31 41 22 110 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 1.51 10 0.42 12 0.14 14 -0.29 15 -0.29 16 -0.28 17 -0.3 18 0.14 19 0.14 2 1.51 27 0.15 28 0.15 29 0.15 3 -0.55 30 0.15 37 0.5 38 0.5 39 0.5 4 -0.54 5 -0.77 6 -0.7 7 -0.77 8 -0.77 9 -0.7 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 17 hydrophobe 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 16 18 19 hydrophobe 4 2 7 8 9 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <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> 00D36D6000000001 > <PUBCHEM_MMFF94_ENERGY> -13.7198 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.644 > <PUBCHEM_SHAPE_FINGERPRINT> 11089746 13 17775280565544903793 11140007 195 18260544528488565180 11405975 8 18337394941394277251 12011746 2 18411708664367495174 12236239 1 16845570911907634439 12616971 3 17418094347711448081 12616999 72 10953732309479564808 13675066 3 18336543923483506977 14123238 8 8790887376380790971 14251718 22 10663817473588544073 14251758 9 18408600366591583917 14251764 18 18334295422173062939 14341114 176 18335141973069906011 14573314 32 18114458981474270965 17349148 13 18201720639607457683 19784866 9 18201721747656558443 20645477 70 18272092724800315911 21054139 6 17203312452049080119 21279426 13 18192427472602857167 212847 35 18340211877078463969 23402539 116 15554442990502048089 23557571 272 17676206845472897141 23558518 356 17907007740019117894 23559900 14 18339081595988410017 23622692 88 17846777438432652284 4072396 5 17704073971588731315 42630746 31 17988928851116949535 465052 167 18186526505054951370 5104073 3 18341334508831621771 59755656 215 18342462491385983383 633830 44 17313098717793576707 9999458 23 18410576214371431246 > <PUBCHEM_SHAPE_MULTIPOLES> 357.62 12.57 1.79 1.24 11.71 0.01 -0.31 0.57 3.21 -1.71 -0.03 -0.28 -0.24 0.44 > <PUBCHEM_SHAPE_SELFOVERLAP> 663.602 > <PUBCHEM_SHAPE_VOLUME> 226.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB001458 ((3R)-Linalyl diphosphate)