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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB016240 (Rosmaridiphenol)
9905016 -OEChem-03252307203D 51 53 0 1 0 0 0 0 0999 V2000 -0.7839 2.0689 1.5898 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3648 2.8415 -0.2960 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8662 1.8434 -0.8347 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4214 -0.6308 0.4237 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7751 -1.0426 -0.2795 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8490 0.7009 -0.1339 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7545 0.1566 -0.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9031 1.8191 -0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3732 -1.7773 0.3580 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1570 1.4031 -0.9407 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5507 -1.5506 -1.7213 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4794 -2.1712 0.5104 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6857 1.2207 0.7094 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1476 -1.5933 1.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6421 0.6660 0.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8974 -0.6867 0.6649 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1803 -1.1758 0.3813 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6297 1.5239 -0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1715 -0.3301 -0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8970 1.0183 -0.3453 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5250 -0.8906 -0.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4872 -1.9801 -1.5026 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2194 -1.4335 0.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6496 -0.4643 1.4871 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4752 0.5421 -1.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0661 0.3986 0.7174 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6706 -0.1119 -0.8497 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4728 2.7072 -0.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1868 2.1280 0.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0467 -1.9360 -0.6772 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8484 -2.7086 0.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8898 2.2175 -0.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9311 1.2338 -1.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9707 -0.8451 -2.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0203 -2.5087 -1.7341 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5069 -1.7123 -2.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4780 -2.3700 0.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9289 -3.1156 0.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6010 -1.8990 1.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2953 -2.5833 1.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4380 -1.2251 2.2477 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3981 -2.2254 0.5649 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2022 -0.1181 -0.7927 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1715 3.2633 -0.6394 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9252 -2.8635 -1.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5021 -2.3068 -1.7542 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0208 -1.5993 -2.4180 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2758 -0.6615 1.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2417 -1.7526 0.6161 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6913 -2.2952 1.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3054 1.3990 -1.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 18 1 0 0 0 0 2 44 1 0 0 0 0 3 20 1 0 0 0 0 3 51 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 6 25 1 0 0 0 0 7 10 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 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 14 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 18 2 0 0 0 0 16 17 2 0 0 0 0 17 19 1 0 0 0 0 17 42 1 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 43 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9905016 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 22 8 16 6 5 18 2 12 14 9 17 20 7 10 19 11 4 15 21 1 24 13 23 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.57 13 0.42 14 0.14 15 0.09 16 -0.14 17 -0.15 18 0.08 19 -0.14 2 -0.53 20 0.08 21 0.14 3 -0.53 42 0.15 44 0.45 51 0.45 6 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 2 donor 1 3 donor 3 21 22 23 hydrophobe 3 5 11 12 hydrophobe 6 15 16 17 18 19 20 rings 6 4 5 6 7 8 10 rings 7 4 6 9 13 14 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 134 > <PUBCHEM_CONFORMER_ID> 0097237800000003 > <PUBCHEM_MMFF94_ENERGY> 76.3664 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.611 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18341325630685788219 10498660 4 17240746403215790493 10756046 5 18409172138112639908 12035759 4 18263924345553863944 12403259 226 18334853965437713213 12596599 1 18270412585328939644 12623949 98 17838080430359516239 12670546 177 18408043991800472380 12788726 201 17916885567736128193 13583140 156 15984246406605351746 14251751 93 18337104562702396693 14790565 3 17546168502261292873 15163728 17 15575816336978950431 15196674 1 18335420192192309289 15420108 30 17259062892471781048 15536298 74 18411134762041493736 15788980 27 18202279212493695935 16752209 62 18408316670668745778 16945 1 18191021403194306489 17349148 13 18409163295096705042 17492 89 18412830204671828126 18186145 218 17895184528434673055 193927 3 17988092105825479366 19591789 44 18336265768654173019 19862831 5 18408040693207559849 200 152 18342175570221916650 20645477 70 18410017675761184726 20775438 99 17048476106300767007 21033648 29 11819281087053436167 21267235 1 18409455769073333811 21634736 98 18411134753351325773 221357 26 18409727400459612767 221490 88 18336269045223135097 22393880 68 18187919556406844517 23379529 103 18201165445838381630 23402539 116 18339635660002681242 23557571 272 18059847342502580506 23559900 14 18342171189861923944 23566358 2 18409731802410733636 2748010 2 17112125799186455161 2838139 119 15213315144408931894 2871803 45 18260820557974174163 3004659 81 18407761430682416718 335352 9 18336543829105035389 4280585 95 17620760479565953286 463206 1 18059288880732565439 5104073 3 18410576205697218257 5281201 14 18187646954790272117 633830 44 18186796998011016367 67856867 119 18337949091144753856 70251023 43 17841696698649238399 9709674 26 18263647423263748131 9981440 41 17615684476656290712 > <PUBCHEM_SHAPE_MULTIPOLES> 455.72 10.28 2.64 1.2 2.84 0.66 -0.16 -4.02 -2.85 -0.14 -0.07 0.02 -0.3 0.08 > <PUBCHEM_SHAPE_SELFOVERLAP> 971.219 > <PUBCHEM_SHAPE_VOLUME> 252.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB016240 (Rosmaridiphenol)