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Quantitative metabolomics services for biomarker discovery and validation.
Specializing in ready to use metabolomics kits.
Your source for quantitative metabolomics technologies and bioinformatics.
Showing structure for FDB014571 (Epirosmanol)
9884612 -OEChem-03242316173D 51 54 0 1 0 0 0 0 0999 V2000 1.6730 -0.9487 1.8302 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0826 -2.9881 -0.6475 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5527 1.2574 2.4763 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8474 2.7817 -0.2872 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4638 2.3049 -0.4798 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8970 -0.6205 -0.4764 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1784 0.6040 0.1351 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4401 -0.4858 -0.7289 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5108 -1.6538 0.5819 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6819 1.9450 -0.4199 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7290 0.8716 -1.4033 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3472 0.4110 0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1916 2.0428 -0.5932 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0367 -2.0707 0.4368 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5001 0.3997 1.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8794 -0.8929 0.1656 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8721 -1.6057 -1.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3336 -0.6297 0.5244 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2360 1.4774 -0.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2652 -1.0997 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1265 -0.0293 -0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6129 1.2562 -0.2773 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5964 -0.2800 -0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1668 -0.8398 1.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9730 -1.2069 -1.3854 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4414 -0.8677 -1.4466 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1613 -2.5335 0.5735 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3973 2.7739 0.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2399 2.1262 -1.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2753 0.8951 -2.4032 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8082 1.0025 -1.5530 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4327 2.9792 -1.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6821 2.1004 0.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2991 -2.5661 1.3562 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9387 -1.5310 -1.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6972 -2.5989 -1.2785 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3184 -1.5477 -2.6499 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1109 0.1125 1.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2423 -1.6218 0.9784 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3910 -0.5026 0.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6546 -2.1074 0.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4731 -3.7590 -0.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1302 0.6609 -0.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3995 3.2340 -0.9472 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0387 3.1272 -0.1859 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2575 -0.9234 1.0416 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9260 -0.1793 1.9414 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7700 -1.8344 1.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5676 -2.2163 -1.2575 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5931 -0.8102 -2.3335 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0616 -1.2949 -1.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 15 1 0 0 0 0 2 14 1 0 0 0 0 2 42 1 0 0 0 0 3 15 2 0 0 0 0 4 19 1 0 0 0 0 4 44 1 0 0 0 0 5 22 1 0 0 0 0 5 45 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 26 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 15 1 0 0 0 0 8 11 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 14 1 0 0 0 0 9 27 1 0 0 0 0 10 13 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 16 1 0 0 0 0 12 19 2 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 16 20 2 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 43 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9884612 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 12 10 15 13 6 9 14 1 11 5 3 4 7 8 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.43 12 -0.14 14 0.42 15 0.66 16 -0.14 19 0.08 2 -0.68 20 -0.15 21 -0.14 22 0.08 23 0.14 3 -0.57 4 -0.53 41 0.15 42 0.4 44 0.45 45 0.45 5 -0.53 7 0.2 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 donor 1 5 donor 3 23 24 25 hydrophobe 3 8 17 18 hydrophobe 6 12 16 19 20 21 22 rings 6 6 7 8 10 11 13 rings 8 1 6 7 9 12 14 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 4 > <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> 34 > <PUBCHEM_CONFORMER_ID> 0096D3C400000002 > <PUBCHEM_MMFF94_ENERGY> 88.8959 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.787 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18261389018090996607 10863032 1 18114752628446314070 10948715 1 18114186362725379804 10967382 1 18336267941443095628 11578080 2 17128739295322746514 12035758 1 18058997471981276426 12236239 1 17385721379188056586 12553582 1 18336260228483503307 12592029 89 18261119547358299274 13009979 54 18046619010861069858 13134695 92 17131830937341720248 13140716 1 18265050417270357170 13224815 77 18410001140168418805 13583140 156 16298385807412815817 14178342 30 18121483662126742241 14790565 3 18337967735513461141 15142383 8 14692584203968714331 15196674 1 18335706022218690861 15848702 105 18113627806439073672 16752209 62 18336253583831440837 16945 1 18335717013620106938 17492 54 18041575722897155588 19591789 44 18409735070923095695 20691752 17 17969768851564234163 20905425 154 18053382102377880598 21267235 1 18334868202953430718 22393880 68 18260824852572251149 23402539 116 18338510855322665708 23419403 2 16625756753483577424 23493267 7 17748830704719971985 23559900 14 18193830449202665287 2637199 183 18187094939897608054 2748010 2 18338508733445355769 2871803 45 18334011700986550413 296302 2 9871743589851383382 3060560 45 18186515535961353790 3286 77 17418373605820110075 34934 24 18192995044052105588 350125 39 18409731750739439001 4280585 95 17474673845524194822 463206 1 17632581530601747078 474 4 16950856919799923252 5104073 3 18408042883646688992 7495541 125 17560799973926542646 9709674 26 18410865347264528166 > <PUBCHEM_SHAPE_MULTIPOLES> 485.14 8.73 2.53 1.45 7.11 0.38 -0.5 -1.3 2.26 -0.2 0.42 -0.84 -0.13 0.13 > <PUBCHEM_SHAPE_SELFOVERLAP> 1068.689 > <PUBCHEM_SHAPE_VOLUME> 262.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB014571 (Epirosmanol)