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Showing structure for FDB031310 (Δ9tetrahydrocannabinol)
16078 -OEChem-03112017173D 53 55 0 1 0 0 0 0 0999 V2000 -0.5787 -1.9919 0.4990 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3951 2.6957 -0.8292 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7626 -0.9279 0.1684 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1208 0.3156 -0.4942 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8900 -2.1827 -0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2255 -1.0355 -0.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6628 0.3922 -0.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0238 0.1842 0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9653 1.5429 -0.2199 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2731 1.4881 0.0931 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0013 -0.7572 0.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4784 -3.4921 0.4747 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6307 -2.3886 -1.5769 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0890 1.5706 -0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3498 -0.7035 0.7501 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0789 2.7258 0.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0651 0.4844 0.6346 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4370 1.6193 0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5035 0.5330 1.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4822 0.1832 -0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9447 0.1800 0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8816 -0.1965 -0.8055 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3316 -0.2391 -0.3500 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7678 -0.7687 1.2599 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1239 0.2077 -1.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7027 -1.9361 0.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2831 -1.1023 -1.3765 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3102 0.0339 1.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9523 0.2416 -0.3877 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5384 2.5337 -0.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7071 -3.3855 1.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3910 -3.7904 -0.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7529 -4.3100 0.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0447 -3.3038 -1.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5631 -2.5009 -2.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0362 -1.5994 -2.0459 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8418 -1.6018 1.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5017 2.6890 1.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9006 2.8083 -0.3551 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4775 3.6379 0.2882 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0084 2.5365 0.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7439 1.5317 1.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6714 -0.1492 1.8673 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3559 0.8995 -0.9348 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2275 -0.8046 -0.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2871 3.3882 -0.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2111 1.1713 0.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0679 -0.5326 1.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7804 0.5287 -1.6213 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6037 -1.1779 -1.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4722 -0.9806 0.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9839 -0.5086 -1.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6519 0.7361 0.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 11 1 0 0 0 0 2 14 1 0 0 0 0 2 46 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 24 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 25 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 11 1 0 0 0 0 7 14 2 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 10 2 0 0 0 0 9 30 1 0 0 0 0 10 16 1 0 0 0 0 11 15 2 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 18 1 0 0 0 0 15 17 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 16078 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 10 9 2 4 3 7 8 6 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.36 10 -0.28 11 0.08 14 0.08 15 -0.15 16 0.14 17 -0.14 18 -0.15 19 0.14 2 -0.53 30 0.15 37 0.15 4 0.28 41 0.15 46 0.45 5 0.28 7 -0.14 8 0.14 9 -0.29 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 2 donor 1 23 hydrophobe 3 5 12 13 hydrophobe 4 19 20 21 22 hydrophobe 6 1 3 4 5 7 11 rings 6 3 4 6 8 9 10 rings 6 7 11 14 15 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <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> 9 > <PUBCHEM_CONFORMER_ID> 00003ECE00000001 > <PUBCHEM_MMFF94_ENERGY> 60.7777 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.642 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 18339924806171102705 10382601 240 18048040671259510633 10411042 1 18049443948729322315 10493431 412 18338516344554984201 10730089 173 18334013874440565932 10835480 77 18202277035968949360 11036077 3 18411421670394297057 11524674 6 17275099527418953630 12011746 2 18336536179836846437 12236239 1 17603303739767393064 12390115 104 18270967847644556561 12553582 1 18188753037897430376 12643181 29 18341892975166310846 13140716 1 18264760133252392913 13288520 33 18411701010766986748 13583140 156 15911906448163276298 13914758 101 14548747161958230154 14251752 14 18408886231404717962 14617045 38 18412829071243300558 14790565 3 18193840344755048457 14856354 85 16443358575671451651 15042514 8 18193839469489042379 15183329 4 18408036304458040506 15230672 131 18337954472976587790 15927050 60 18411416177095358427 16945 1 18335988674812882451 17093844 174 18273210920189873138 17492 89 17978228592760089778 17804303 29 18340201994142308193 19141452 34 18201999979727277718 19591789 44 18121495748270077939 20681677 155 18410007732753327432 21033648 29 17774988120435619441 21236236 1 18411980277750718648 21267235 1 18335986466941132195 21279426 13 18198909102027632254 21781055 127 17772781358050478273 23035841 295 18335137584109136624 23402539 116 18341888597697746596 23557571 272 18342462551831867566 23559900 14 18272363214037070088 2748010 2 18265048029938174023 293599 30 18338796715176564465 3004659 81 18334858329989337400 335352 9 18408600383887400349 34934 24 18334853879300769874 350125 39 18409447003841680561 4073 2 18262238932696286386 437815 12 17847063281586398968 484989 97 18191013712016142463 5104073 3 18337379561169391800 5265222 85 18270405022524488798 559249 180 18412544306152485390 59755656 215 18271528607417779894 6328613 192 18408888460124116068 7226269 152 18059859432677601073 > <PUBCHEM_SHAPE_MULTIPOLES> 461.59 14.6 2.92 0.92 33.68 1.08 0.12 -2.36 1.41 -4.78 0.15 0.21 0.22 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 968.897 > <PUBCHEM_SHAPE_VOLUME> 260.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB031310 (Δ9tetrahydrocannabinol)