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Showing structure for #
13849 -OEChem-03062314503D 47 46 0 0 0 0 0 0 0999 V2000 8.8677 0.5591 -0.1947 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8120 -1.4466 -0.0549 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1394 0.5302 0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3896 -0.3518 0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1684 -0.2654 0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6629 0.4882 0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4192 0.6120 0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9126 -0.3940 0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6905 -0.2412 0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1839 0.4434 -0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9748 0.5819 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4342 -0.4386 -0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2433 -0.2721 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7340 0.3476 -0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4967 0.6010 -0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9777 -0.5277 -0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7617 -0.2261 -0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1675 1.2285 1.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1495 1.1387 -0.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4127 -0.9274 1.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3448 -1.0734 -0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1717 -0.9913 -0.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2034 -0.8432 1.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7189 1.1972 0.9348 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6245 1.0785 -0.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4515 1.3082 0.9899 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3714 1.2148 -0.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9625 -0.9688 1.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8465 -1.1167 -0.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6361 -0.9533 -0.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7406 -0.8350 1.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2437 1.1818 0.7403 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1441 0.9995 -1.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9185 1.1889 -0.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0366 1.2820 0.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4768 -0.9832 0.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3582 -1.1931 -0.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2103 -0.9413 -0.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2839 -0.9122 0.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8255 1.0908 0.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6910 0.9026 -1.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4822 1.2042 -1.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5297 1.2684 0.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9384 -1.2583 -1.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0745 -1.0713 0.7113 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8743 0.0854 -0.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6929 0.0287 -0.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 47 1 0 0 0 0 2 17 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 6 1 0 0 0 0 4 20 1 0 0 0 0 4 21 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 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 17 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 M END > <PUBCHEM_COMPOUND_CID> 13849 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 28 8 2 4 23 6 21 24 30 19 11 29 3 17 5 7 9 13 20 15 31 26 10 25 18 27 12 22 16 14 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 5 1 -0.65 15 0.06 17 0.66 2 -0.57 47 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 16 hydrophobe 1 2 acceptor 3 1 2 17 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 0000361900000001 > <PUBCHEM_MMFF94_ENERGY> -1.6517 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.355 > <PUBCHEM_SHAPE_FINGERPRINT> 11315181 36 18341618131555490281 11638347 137 13542470847917039092 14123256 10 18410012135084165031 14202775 3 18342744022583313303 14251764 18 17917997156953877842 14251764 46 18410856563934763374 14428016 248 12540699197863778031 155225 1 11602542026550099998 18006028 8 17704071793676712024 20621476 8 17821726130765597599 21095086 128 18413106165379496295 21150785 3 18410573985156738897 21315763 28 18341895190383128433 22224240 67 12679460885119389796 232437 2 18343864425004986231 23521765 1 18342176669907546153 23581129 1 18409448089539588801 246663 6 17561366188614115625 28498 318 18408885122691186990 33684 2 18410573985156725899 4325135 7 18408885135718494335 5283156 175 18342740706619510212 59682541 35 11455885875871392207 67123 10 18410856572524691461 8209 1 18410575088958059209 > <PUBCHEM_SHAPE_MULTIPOLES> 338.11 35.14 0.89 0.63 11.66 0.09 0 3.85 -4.16 -0.63 -0.01 0.12 -0.01 -0.03 > <PUBCHEM_SHAPE_SELFOVERLAP> 613.302 > <PUBCHEM_SHAPE_VOLUME> 216.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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MOL
SDF
3D-SDF
PDB
SMILES
InChI
Structure for EE000263 (Pentadecylic acid (15:0))
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3D Structure for EE000263 (Pentadecylic acid (15:0))
×
13849 -OEChem-03062314503D 47 46 0 0 0 0 0 0 0999 V2000 8.8677 0.5591 -0.1947 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8120 -1.4466 -0.0549 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1394 0.5302 0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3896 -0.3518 0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1684 -0.2654 0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6629 0.4882 0.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4192 0.6120 0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9126 -0.3940 0.0889 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6905 -0.2412 0.1258 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1839 0.4434 -0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9748 0.5819 -0.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4342 -0.4386 -0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2433 -0.2721 -0.0530 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7340 0.3476 -0.2305 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4967 0.6010 -0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.9777 -0.5277 -0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7617 -0.2261 -0.1161 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1675 1.2285 1.0418 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1495 1.1387 -0.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4127 -0.9274 1.1567 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3448 -1.0734 -0.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1717 -0.9913 -0.5777 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2034 -0.8432 1.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7189 1.1972 0.9348 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6245 1.0785 -0.8237 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4515 1.3082 0.9899 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3714 1.2148 -0.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9625 -0.9688 1.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8465 -1.1167 -0.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6361 -0.9533 -0.7071 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7406 -0.8350 1.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2437 1.1818 0.7403 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1441 0.9995 -1.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9185 1.1889 -0.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0366 1.2820 0.8323 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4768 -0.9832 0.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3582 -1.1931 -0.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2103 -0.9413 -0.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2839 -0.9122 0.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8255 1.0908 0.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6910 0.9026 -1.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4822 1.2042 -1.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5297 1.2684 0.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9384 -1.2583 -1.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0745 -1.0713 0.7113 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8743 0.0854 -0.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6929 0.0287 -0.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 47 1 0 0 0 0 2 17 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 6 1 0 0 0 0 4 20 1 0 0 0 0 4 21 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 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 17 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 M END > <PUBCHEM_COMPOUND_CID> 13849 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 28 8 2 4 23 6 21 24 30 19 11 29 3 17 5 7 9 13 20 15 31 26 10 25 18 27 12 22 16 14 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 5 1 -0.65 15 0.06 17 0.66 2 -0.57 47 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 16 hydrophobe 1 2 acceptor 3 1 2 17 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 17 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 0000361900000001 > <PUBCHEM_MMFF94_ENERGY> -1.6517 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.355 > <PUBCHEM_SHAPE_FINGERPRINT> 11315181 36 18341618131555490281 11638347 137 13542470847917039092 14123256 10 18410012135084165031 14202775 3 18342744022583313303 14251764 18 17917997156953877842 14251764 46 18410856563934763374 14428016 248 12540699197863778031 155225 1 11602542026550099998 18006028 8 17704071793676712024 20621476 8 17821726130765597599 21095086 128 18413106165379496295 21150785 3 18410573985156738897 21315763 28 18341895190383128433 22224240 67 12679460885119389796 232437 2 18343864425004986231 23521765 1 18342176669907546153 23581129 1 18409448089539588801 246663 6 17561366188614115625 28498 318 18408885122691186990 33684 2 18410573985156725899 4325135 7 18408885135718494335 5283156 175 18342740706619510212 59682541 35 11455885875871392207 67123 10 18410856572524691461 8209 1 18410575088958059209 > <PUBCHEM_SHAPE_MULTIPOLES> 338.11 35.14 0.89 0.63 11.66 0.09 0 3.85 -4.16 -0.63 -0.01 0.12 -0.01 -0.03 > <PUBCHEM_SHAPE_SELFOVERLAP> 613.302 > <PUBCHEM_SHAPE_VOLUME> 216.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$