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Showing structure for FDB006367 (alpha-Elemol)
92138 -OEChem-10012102483D 42 42 0 1 0 0 0 0 0999 V2000 3.0056 0.0998 -1.3793 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3505 -0.8035 -0.0566 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5514 -0.2220 0.5036 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8698 0.5865 0.4756 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5874 0.8910 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3381 -1.8955 0.3674 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1012 -1.5814 -0.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9757 0.0931 0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5198 -0.8113 -1.5918 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7507 1.7381 0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6834 -1.1722 0.5596 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9549 -0.9670 0.5504 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3965 1.4818 0.5242 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9059 2.0379 0.9821 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5567 2.4668 -1.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5977 -1.9422 -0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5340 -0.2708 1.6020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8656 0.5461 1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6903 1.0310 -1.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8668 1.8380 0.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6189 -2.8691 -0.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3669 -2.0215 1.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7291 -2.3866 0.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1865 -1.6227 -1.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6203 -1.8273 -1.9926 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3881 -0.2307 -1.9251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6444 -0.3893 -2.0963 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8753 -0.8631 1.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8767 -1.1139 1.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8193 -1.9286 0.0451 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9876 -0.6726 0.3265 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2327 1.6128 1.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8893 2.2835 -0.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4641 1.6447 0.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9164 0.2940 -1.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7002 1.2945 0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5758 2.0709 2.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3519 3.0143 0.7609 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2290 3.2835 -1.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7641 2.2844 -1.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5113 -2.1922 0.4912 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4925 -2.3587 -1.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 35 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 9 1 0 0 0 0 2 11 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 17 1 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 5 20 1 0 0 0 0 6 7 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 11 16 2 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 92138 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 13 11 5 16 2 14 9 8 3 12 15 10 4 6 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.68 10 -0.28 11 -0.29 14 0.14 15 -0.3 16 -0.3 2 0.14 28 0.15 35 0.4 39 0.15 4 0.14 40 0.15 41 0.15 42 0.15 8 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 1 donor 1 16 hydrophobe 3 8 12 13 hydrophobe 6 2 3 4 5 6 7 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 3 > <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> 000167EA00000001 > <PUBCHEM_MMFF94_ENERGY> 52.2071 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.371 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18267009575588189274 10353120 184 18337955704623931639 10608611 8 18413105048445386832 10618630 7 18339078314643776235 10922523 26 18201158750453228606 11132069 177 18411986844977383993 11206711 2 18410853265479027565 11680986 33 17983579598204269742 12932764 1 18261397698288603512 13024252 1 11891328742816342431 13140716 1 18341043026380690016 13380535 21 18268721501916889571 13380535 76 18267861675313174899 13538477 17 18189045417521825000 13764800 53 18201722799654455785 14614273 12 18335692802551797445 15490181 7 17828483574853692403 15775835 57 18337398128022744216 16945 1 18343020038049168771 17357779 13 18269818969715038159 17844478 74 18339365261419410643 18186145 218 18271244920232257328 19422 9 18261116270456208866 20510252 161 18342457079531992264 20525323 117 18413384336903812059 20871998 184 18201721764646289661 21296965 12 18265895752886231165 21296965 67 18266735973275488707 21501502 16 18336547110054172850 21524375 3 18194118508517169465 22802520 49 18129390310635157638 2306618 200 17531511127409195815 2334 1 18410290294188036602 23388829 49 18265619956003874789 23402539 116 18268135621138629150 23419403 2 17843377804404055137 23557571 272 18269840968189394340 23559900 14 18341041952828587848 25610 137 18263361554445699411 2748010 2 18269277867727819558 312423 11 18260835912334453890 353137 74 18335408118991735042 5104073 3 18339916040216192266 58051976 100 18340488863766656702 6333449 129 18340764858090836465 69090 78 18268986497236084209 7097593 13 17826218602238765074 81228 2 18335988665584475857 > <PUBCHEM_SHAPE_MULTIPOLES> 323.4 6.05 2.53 1.08 3.79 0.71 -0.34 -0.42 0.67 -2.01 0.03 -0.2 0.15 -0.14 > <PUBCHEM_SHAPE_SELFOVERLAP> 646.361 > <PUBCHEM_SHAPE_VOLUME> 191.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB006367 (alpha-Elemol)