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Showing structure for BMDB0096185 (5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-4'-O-sulphate)
124202075 -OEChem-10201915523D 32 33 0 1 0 0 0 0 0999 V2000 -3.8609 0.7707 0.7628 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1981 0.7937 -0.0087 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8266 2.3368 0.4735 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3168 -0.1498 -0.4848 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6570 1.5538 -1.9038 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2520 -2.3910 0.7461 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4846 0.7323 0.5985 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5237 0.1180 2.0145 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4332 2.1362 0.5199 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0093 -0.6024 0.2601 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4114 -1.1510 0.3999 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2242 -1.2430 -0.8687 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1436 0.0031 1.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7485 -0.9519 -0.7662 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4161 1.1867 0.4764 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0840 -1.8118 -0.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2156 0.1776 -1.3875 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1497 0.4471 -1.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4494 -1.5422 0.0451 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9822 -0.4129 -0.5764 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4731 -0.6874 1.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8495 -1.3558 -0.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4562 -2.0721 0.9878 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3639 -2.3318 -0.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5911 -0.8970 -1.8439 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1986 0.0160 0.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0327 0.0013 2.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3329 -2.6909 0.4357 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8655 0.8477 -1.9452 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9351 2.0293 -2.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7109 -3.1146 1.1061 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9887 1.2408 1.2764 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 7 1 0 0 0 0 1 8 2 0 0 0 0 1 9 2 0 0 0 0 2 10 1 0 0 0 0 2 15 1 0 0 0 0 3 15 2 0 0 0 0 4 20 1 0 0 0 0 5 18 1 0 0 0 0 5 30 1 0 0 0 0 6 19 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 21 1 0 0 0 0 11 13 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 12 14 1 0 0 0 0 12 24 1 0 0 0 0 12 25 1 0 0 0 0 13 15 1 0 0 0 0 13 26 1 0 0 0 0 13 27 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 16 19 1 0 0 0 0 16 28 1 0 0 0 0 17 18 2 0 0 0 0 17 29 1 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 124202075 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 26 47 53 20 42 35 16 36 6 49 52 29 45 17 48 11 32 37 27 46 34 43 15 7 24 5 28 40 18 25 33 50 31 2 30 41 9 12 10 23 38 14 13 8 39 19 4 3 22 44 21 51 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 1.67 10 0.28 12 0.14 13 0.06 14 -0.14 15 0.66 16 -0.15 17 -0.15 18 0.08 19 0.08 2 -0.43 20 0.08 28 0.15 29 0.15 3 -0.57 30 0.45 31 0.45 32 0.5 4 -0.27 5 -0.53 6 -0.53 7 -0.68 8 -0.65 9 -0.65 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 3 acceptor 1 5 donor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 7 8 9 anion 5 2 10 11 13 15 rings 6 14 16 17 18 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 20 > <PUBCHEM_CONFORMER_ID> 07672C5B00000001 > <PUBCHEM_MMFF94_ENERGY> 39.6955 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.73 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 15339117961722878514 11132069 177 18259704505762813823 11370993 144 18336265648273457458 11405975 8 18410569587859814562 11552529 35 18194958763240487058 11796584 16 13912618142914588929 12251169 10 18259707799991952886 12390115 104 18196100056689439404 12596602 18 17967816080274325889 12633257 1 18335129891601274106 12670543 26 10519712163716072355 12670546 177 11959429194141856067 12892183 10 18333741212351800555 13140716 1 17968388956097627703 13583140 156 16443326668691589068 13675066 3 17240197712258749486 13994607 96 17489316333711694625 14178342 30 18188501258151316859 14251764 38 17914907426143369921 14341114 176 18186516588845409068 14576447 43 7997972393094261082 14787075 74 18202561774687722921 14911166 2 11959720560755530767 15163728 17 15768956570682814361 15209294 21 18340770347312027479 15295992 7 18060126674580546418 15342168 16 18202283623651722068 17980427 23 18343025540666932781 18186145 218 18342732984542917686 193927 3 13479423716754966008 19784866 140 10231758864436440405 19784866 240 13190342331330014746 19862831 5 13254795724477853886 20645476 183 15339108044258192679 20645477 56 18261387828358850966 20775530 9 13264971816336385881 20871999 31 10879997960156758282 21637258 2 13840269234203559105 22182313 1 17605834703602049615 22646028 28 12757145771288953712 23227448 37 18131350830072403193 23379529 103 9220363219598119801 23559900 14 18059019376304358334 25147074 1 17751373991053248583 2748010 2 17462847575775186503 2838139 119 16916780726387795801 33382 64 12180140764956598849 351380 3 13190344556244471696 4028521 119 13973966510640496466 4259306 186 10809345563411260105 465052 167 12901558917993544577 474 4 18059858341860986602 5104073 3 18262789783394434890 58807428 26 18113335297401957242 633830 44 18060136544600223390 76465 3 11097847506456351144 90316 7 17603301548706221381 960060 61 9367340457825209714 > <PUBCHEM_SHAPE_MULTIPOLES> 368.49 10.69 2.04 1.37 4.3 0.16 -0.14 5.01 4.92 0.25 0.22 -0.89 0.24 0.27 > <PUBCHEM_SHAPE_SELFOVERLAP> 772.473 > <PUBCHEM_SHAPE_VOLUME> 209.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0096185 (5-(3',4',5'-Trihydroxyphenyl)-gamma-valerolactone-4'-O-sulphate)
