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Showing structure for #
5282745 -OEChem-09042100313D 48 47 0 0 0 0 0 0 0999 V2000 -4.0524 1.2157 -0.6763 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2405 0.3133 1.3989 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 -2.1550 -0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7184 -2.6209 0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7769 -3.1869 0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7920 -1.6272 -0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1954 -2.7450 -0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2205 -2.1231 -0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9765 1.9784 0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4527 2.1309 -0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1167 3.1779 -0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3180 0.9649 0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5852 -1.4323 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3497 3.1237 0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3202 -1.1535 -0.5174 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9292 -0.3487 -0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1707 4.3110 -0.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1948 0.1769 0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7882 -1.9311 -1.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8844 -1.2169 0.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8150 -2.7954 1.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8945 -3.5844 -0.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7272 -3.3788 1.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5612 -4.1386 -0.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6277 -0.6766 0.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6717 -1.4259 -1.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2774 -2.6995 -1.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9061 -3.5100 0.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3708 -3.0722 -0.6235 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3297 -2.3410 0.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8970 1.8409 1.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5586 1.0798 -0.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5403 2.2276 -1.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8439 3.0599 0.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1586 3.2771 -1.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5661 4.0914 0.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3627 1.1687 0.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2748 0.9148 1.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5831 -1.3810 1.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4001 3.0718 1.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8052 2.2023 -0.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2757 -0.9971 -1.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3109 -1.5635 -0.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9412 -0.4043 -1.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1740 4.3685 -1.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2070 4.2180 0.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7653 5.2489 0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9797 2.0733 -0.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 48 1 0 0 0 0 2 18 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 6 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 13 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 15 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 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 10 34 1 0 0 0 0 11 14 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 16 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 16 2 0 0 0 0 13 39 1 0 0 0 0 14 17 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 18 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 17 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5282745 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 39 37 44 19 12 13 28 36 31 8 30 47 6 16 14 9 24 17 27 5 21 45 38 35 46 34 11 33 10 22 18 20 3 4 23 32 7 41 26 40 43 25 29 42 15 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 -0.65 12 0.14 13 -0.29 15 0.06 16 -0.29 18 0.66 2 -0.57 39 0.15 44 0.15 48 0.5 7 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 17 hydrophobe 1 2 acceptor 3 1 2 18 anion 3 10 12 16 hydrophobe 3 9 11 14 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00509BB900000001 > <PUBCHEM_MMFF94_ENERGY> 0.2879 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.515 > <PUBCHEM_SHAPE_FINGERPRINT> 10708813 3 18342468053242089593 12038231 1 18122343471587380580 14466204 15 18266732674767050904 14940714 1 9336523323956651749 16760501 71 18339654395130068315 17093844 170 18411692206263807032 19930381 70 17689712382688027495 20567600 299 18270677696364071512 20621476 13 18337950198544319436 20621476 7 18339371746804157961 3014063 31 18410854317978156060 338550 245 18263653852956813204 474 4 18410571833494921898 6433294 58 18339640036500587264 653340 110 18268983211929299872 > <PUBCHEM_SHAPE_MULTIPOLES> 358.69 9.45 5.7 0.77 4.82 3.85 -0.09 -1.35 -0.35 -1.39 0.31 0.39 0.04 -0.16 > <PUBCHEM_SHAPE_SELFOVERLAP> 658.171 > <PUBCHEM_SHAPE_VOLUME> 226.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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MOL
SDF
3D-SDF
PDB
SMILES
InChI
Structure for EE000302 (Palmitelaidic acid (trans-16:1n-7))
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3D Structure for EE000302 (Palmitelaidic acid (trans-16:1n-7))
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5282745 -OEChem-09042100313D 48 47 0 0 0 0 0 0 0999 V2000 -4.0524 1.2157 -0.6763 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2405 0.3133 1.3989 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7085 -2.1550 -0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7184 -2.6209 0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7769 -3.1869 0.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7920 -1.6272 -0.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1954 -2.7450 -0.2072 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2205 -2.1231 -0.0947 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9765 1.9784 0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4527 2.1309 -0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1167 3.1779 -0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3180 0.9649 0.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5852 -1.4323 0.4082 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3497 3.1237 0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3202 -1.1535 -0.5174 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9292 -0.3487 -0.3033 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1707 4.3110 -0.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1948 0.1769 0.1829 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7882 -1.9311 -1.2791 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8844 -1.2169 0.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8150 -2.7954 1.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8945 -3.5844 -0.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7272 -3.3788 1.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5612 -4.1386 -0.3309 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6277 -0.6766 0.1718 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6717 -1.4259 -1.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2774 -2.6995 -1.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9061 -3.5100 0.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3708 -3.0722 -0.6235 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3297 -2.3410 0.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8970 1.8409 1.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5586 1.0798 -0.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5403 2.2276 -1.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8439 3.0599 0.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1586 3.2771 -1.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5661 4.0914 0.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3627 1.1687 0.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2748 0.9148 1.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5831 -1.3810 1.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4001 3.0718 1.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8052 2.2023 -0.1576 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2757 -0.9971 -1.6014 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3109 -1.5635 -0.2935 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9412 -0.4043 -1.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1740 4.3685 -1.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2070 4.2180 0.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7653 5.2489 0.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9797 2.0733 -0.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 48 1 0 0 0 0 2 18 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 6 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 13 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 15 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 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 10 34 1 0 0 0 0 11 14 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 16 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 16 2 0 0 0 0 13 39 1 0 0 0 0 14 17 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 18 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 17 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5282745 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 39 37 44 19 12 13 28 36 31 8 30 47 6 16 14 9 24 17 27 5 21 45 38 35 46 34 11 33 10 22 18 20 3 4 23 32 7 41 26 40 43 25 29 42 15 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 -0.65 12 0.14 13 -0.29 15 0.06 16 -0.29 18 0.66 2 -0.57 39 0.15 44 0.15 48 0.5 7 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 17 hydrophobe 1 2 acceptor 3 1 2 18 anion 3 10 12 16 hydrophobe 3 9 11 14 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00509BB900000001 > <PUBCHEM_MMFF94_ENERGY> 0.2879 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.515 > <PUBCHEM_SHAPE_FINGERPRINT> 10708813 3 18342468053242089593 12038231 1 18122343471587380580 14466204 15 18266732674767050904 14940714 1 9336523323956651749 16760501 71 18339654395130068315 17093844 170 18411692206263807032 19930381 70 17689712382688027495 20567600 299 18270677696364071512 20621476 13 18337950198544319436 20621476 7 18339371746804157961 3014063 31 18410854317978156060 338550 245 18263653852956813204 474 4 18410571833494921898 6433294 58 18339640036500587264 653340 110 18268983211929299872 > <PUBCHEM_SHAPE_MULTIPOLES> 358.69 9.45 5.7 0.77 4.82 3.85 -0.09 -1.35 -0.35 -1.39 0.31 0.39 0.04 -0.16 > <PUBCHEM_SHAPE_SELFOVERLAP> 658.171 > <PUBCHEM_SHAPE_VOLUME> 226.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$