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Showing structure for FDB044868 (MG(i-14:0/0:0/0:0))
51693118 -OEChem-10121907423D 55 54 0 1 0 0 0 0 0999 V2000 -3.7910 0.5564 0.1344 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9477 -0.0656 -0.3967 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6039 1.8175 -1.0784 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1054 3.7020 0.8935 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1883 -1.1898 -0.4416 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3542 -0.7813 0.4615 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8987 -1.3645 0.3637 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6755 -0.6049 -0.2943 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2614 -1.8045 -0.5323 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8471 -0.2212 0.6156 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5411 -2.0103 0.2802 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1625 0.0149 -0.1510 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7432 -2.4307 -0.5707 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0533 -2.6735 0.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3311 0.3372 0.7814 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9784 1.1507 -1.1605 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5590 -1.4832 1.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8751 -0.2738 0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9576 1.7703 -0.6050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6768 2.5946 -0.5413 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3203 2.9597 0.8937 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0393 -0.4283 -1.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4345 -2.1284 -0.9525 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1053 0.1572 0.9723 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4894 -1.5405 1.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6434 -0.4198 0.8591 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0566 -2.1112 1.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5129 0.1650 -1.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9192 -1.5337 -0.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 -2.7393 -1.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4347 -1.0502 -1.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0009 -1.0199 1.3521 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5858 0.6811 1.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7681 -1.0808 0.8129 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3648 -2.7760 1.0458 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4174 -0.8987 -0.7028 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4876 -3.3553 -1.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9130 -1.6739 -1.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9177 -3.5265 0.8655 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8225 -2.9651 -0.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4863 -0.4749 1.4993 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2597 0.4664 0.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1450 1.2571 1.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3170 0.8619 -1.9824 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9381 1.4203 -1.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5716 2.0495 -0.6847 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8535 -1.2053 1.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4839 -1.7613 1.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7987 2.3413 -0.1951 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1678 1.5091 -1.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7636 3.4965 -1.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1048 3.5706 1.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1529 2.0681 1.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5353 1.0029 -0.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9066 3.9230 1.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 19 1 0 0 0 0 2 18 2 0 0 0 0 3 20 1 0 0 0 0 3 54 1 0 0 0 0 4 21 1 0 0 0 0 4 55 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 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 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 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 15 1 0 0 0 0 12 16 1 0 0 0 0 12 36 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 17 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 18 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 19 20 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 21 1 0 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 51693118 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 28 43 40 31 17 1 24 61 46 8 53 19 5 42 48 57 22 45 15 49 47 68 44 7 18 55 38 10 67 27 34 35 58 9 66 63 51 4 36 33 12 62 32 50 25 54 14 16 2 65 23 60 41 26 37 20 29 56 39 21 30 59 64 13 6 52 11 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 -0.43 17 0.06 18 0.66 19 0.28 2 -0.57 20 0.28 21 0.28 3 -0.68 4 -0.68 54 0.4 55 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 15 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 3 12 15 16 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <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> 0314C63E00000003 > <PUBCHEM_MMFF94_ENERGY> 15.517 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.455 > <PUBCHEM_SHAPE_FINGERPRINT> 100830 39 18410572852118939616 10087517 78 18335419080070229366 10454371 7 18411429418879653508 10669705 176 18411424982610667550 10730089 173 18409729564801389450 12596602 18 17458341944564753970 13167372 99 18260829320081978526 13403585 85 18409448098398854102 15419008 47 17917709128252960024 155225 5 18268711610982507008 15876981 60 18263646332553500631 18336668 15 18113620109879045269 19377110 9 17676477342534486618 20281389 69 18410571791325418554 20721686 56 18265611172843188539 20765182 40 18411695478912471682 21236236 1 18408321086290530806 21792961 116 17847066550594431662 22956985 138 17178012899884639211 445580 37 18337120012206136630 59567204 34 18410572885645403485 6299153 45 18041837304186796098 7062679 6 18335423474154212446 > <PUBCHEM_SHAPE_MULTIPOLES> 408.69 19.69 3.58 0.99 42.76 2.63 0 1.71 0.67 -6 0.33 0.29 0.28 -0.08 > <PUBCHEM_SHAPE_SELFOVERLAP> 757.067 > <PUBCHEM_SHAPE_VOLUME> 256.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB044868 (MG(i-14:0/0:0/0:0))