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Showing structure for FDB023621 (Lipoxin B4)
134689753 -OEChem-10181907163D 57 56 0 1 0 0 0 0 0999 V2000 -7.2268 -1.4161 1.9445 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7201 -2.8333 -0.3613 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8764 -1.9890 -1.3147 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0204 2.4901 0.8878 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0138 0.2123 0.8956 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5717 0.7463 0.9956 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4104 1.6314 -0.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0163 -0.7047 0.7290 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.1124 3.0815 0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1072 -1.5560 -0.1768 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9233 4.0108 -1.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7098 -1.7665 0.3350 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5571 5.4357 -0.6687 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8533 0.2081 -0.3368 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2996 0.0672 0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1402 -1.1478 -0.4311 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9996 1.4159 0.3011 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6094 -1.4084 -0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7113 -0.9641 -0.8811 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2693 -1.6207 0.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4385 1.2770 0.7216 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6106 -1.3225 -0.2013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1704 -1.2618 -0.5252 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2700 -1.1134 -0.7042 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1705 -1.4720 -0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6334 0.7364 1.5652 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3065 1.2058 1.6703 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3288 1.5961 -0.8451 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5968 1.2500 -0.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0027 -0.6660 0.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9292 3.4654 0.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2050 3.1056 0.7637 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0769 -1.0864 -1.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8449 4.0277 -1.6477 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1353 3.6094 -1.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6119 -2.2474 1.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3385 5.8844 -0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6170 5.4592 -0.1086 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4364 6.0531 -1.5642 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8405 -0.8947 2.4893 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8740 0.6849 -1.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3001 0.8748 0.3366 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3071 -0.4509 1.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8688 -0.5619 -0.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1597 -1.6268 0.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1677 -3.3411 -0.9803 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9787 1.9463 -0.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4794 2.0208 1.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7104 -0.9332 -1.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5931 -0.5024 -1.8609 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1742 -2.0937 1.1304 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3951 -2.8309 -1.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7156 -1.7898 0.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2654 -0.7885 -1.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1755 -0.6419 -1.6799 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2653 -1.9435 0.9516 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9586 2.4117 1.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 40 1 0 0 0 0 2 10 1 0 0 0 0 2 46 1 0 0 0 0 3 16 1 0 0 0 0 3 52 1 0 0 0 0 4 21 1 0 0 0 0 4 57 1 0 0 0 0 5 21 2 0 0 0 0 6 7 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 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 18 2 3 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 17 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 19 1 0 0 0 0 16 45 1 0 0 0 0 17 21 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 20 1 0 0 0 0 18 49 1 0 0 0 0 19 22 2 0 0 0 0 19 50 1 0 0 0 0 20 23 2 3 0 0 0 20 51 1 0 0 0 0 22 24 1 0 0 0 0 22 53 1 0 0 0 0 23 25 1 0 0 0 0 23 54 1 0 0 0 0 24 25 2 3 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 134689753 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 65 29 51 34 61 19 13 20 66 58 15 17 31 18 53 54 35 40 50 23 32 26 39 45 27 46 11 47 63 41 38 21 33 48 67 5 9 42 36 28 60 57 43 52 4 10 59 37 24 30 55 3 25 14 16 62 56 2 6 22 49 64 8 44 12 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 30 1 -0.68 10 0.42 12 -0.29 16 0.42 17 0.06 18 -0.15 19 -0.29 2 -0.68 20 -0.15 21 0.66 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.68 36 0.15 4 -0.65 40 0.4 46 0.4 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.4 53 0.15 54 0.15 55 0.15 56 0.15 57 0.5 8 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 1 donor 1 13 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 21 anion 4 6 7 9 11 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 3 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 3 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 080733D900000001 > <PUBCHEM_MMFF94_ENERGY> 22.4679 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.889 > <PUBCHEM_SHAPE_FINGERPRINT> 11315181 36 17346607391687603555 11477941 20 18341885321855979677 11578821 258 17988926686680708520 11638347 137 17530958100022933018 13726171 33 18195533585200862121 14598715 104 18271796908975439425 15419008 145 18040714766342995733 15604295 49 18343016727041223688 15690457 1 12757419584598162746 1754911 235 14045747036823638458 17852330 53 17823399536920414056 1818759 1 12901539140587148130 20609170 109 17315386763813019409 21781051 124 11819282127152556706 21781055 127 17604161329337121326 44280117 145 17775282816540745271 444735 82 18339647841020627804 636775 72 18410292510365164237 > <PUBCHEM_SHAPE_MULTIPOLES> 485.14 36.34 4.67 1.07 71.63 8.37 0.16 22.1 10.44 -12.73 -1.17 -0.4 -0.01 4.26 > <PUBCHEM_SHAPE_SELFOVERLAP> 925.499 > <PUBCHEM_SHAPE_VOLUME> 295.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB023621 (Lipoxin B4)