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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB022625 (Prostaglandin E1)
149351 -OEChem-03112017393D 59 59 0 1 0 0 0 0 0999 V2000 5.3811 0.3685 -0.1992 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2985 3.8782 0.3014 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1346 -4.2357 -0.5984 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1633 -0.3904 -1.3306 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8341 1.6516 -2.2679 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9025 1.5209 -0.1221 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9679 0.4207 -0.0004 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2148 1.0446 -0.6413 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2154 2.4903 -0.1496 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8055 1.4158 0.9228 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7472 2.7675 0.0463 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4109 2.2640 0.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5530 -0.8569 -0.6571 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4966 2.1834 1.6224 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4626 -2.0310 -0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7435 3.0099 1.2932 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0465 -3.3132 -0.6801 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8348 -3.9700 -0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4623 2.6424 -0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3882 -3.0511 0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0096 1.2156 -0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5739 -3.6749 0.8106 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8199 -2.7886 0.8232 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7003 0.8871 -1.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9618 -3.4486 1.5815 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4875 1.5389 -1.1384 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1831 0.2308 1.0621 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1716 1.0038 -1.7369 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7430 2.6037 0.8020 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6414 3.1634 -0.8976 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4809 0.3731 1.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1820 1.7284 1.9050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8027 1.9013 -0.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1299 3.3122 0.4043 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3117 -0.8145 -1.7168 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0862 2.5465 2.5731 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7776 1.1373 1.7902 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1477 0.8435 -0.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7076 -2.0817 1.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4501 2.9212 2.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4595 4.0686 1.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8248 -3.1574 -1.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5789 -4.8914 -0.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1112 -4.2925 1.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2971 3.3421 -0.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8002 2.8016 -0.8667 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6974 -2.7879 -0.9519 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1320 -2.1136 0.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2725 -3.8939 1.8427 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8221 -4.6361 0.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7305 1.0860 0.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1937 0.4965 0.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8901 -3.8427 -1.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1390 -2.5812 -0.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5846 -1.8257 1.2912 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2407 -4.4011 1.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6832 -3.6391 2.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8425 -2.7987 1.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6097 -0.6122 -2.1755 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 38 1 0 0 0 0 2 11 2 0 0 0 0 3 17 1 0 0 0 0 3 53 1 0 0 0 0 4 24 1 0 0 0 0 4 59 1 0 0 0 0 5 24 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 2 3 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 16 19 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 21 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 24 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 25 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 149351 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 7 37 58 55 68 15 25 34 45 62 52 3 24 46 33 42 27 54 35 13 16 14 70 30 71 44 69 38 51 18 48 20 50 43 41 63 2 59 36 9 10 61 40 56 26 64 67 17 65 32 28 49 60 8 53 5 39 66 72 6 23 19 22 47 21 12 31 57 4 11 29 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 20 1 -0.68 11 0.45 13 -0.29 15 -0.29 17 0.42 2 -0.57 21 0.06 24 0.66 3 -0.68 35 0.15 38 0.4 39 0.15 4 -0.65 5 -0.57 53 0.4 59 0.5 6 0.06 7 0.14 8 0.28 9 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 25 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 10 12 14 hydrophobe 3 16 19 21 hydrophobe 3 4 5 24 anion 4 18 20 22 23 hydrophobe 5 6 7 8 9 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 1 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 3 > <PUBCHEM_CONFORMER_ID> 0002476700000001 > <PUBCHEM_MMFF94_ENERGY> 21.1285 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.031 > <PUBCHEM_SHAPE_FINGERPRINT> 10688039 33 17683249423227749171 1100329 8 18050016493291230970 13402501 40 18194688305144690267 14251757 17 18335138696326480803 14931854 50 18341604898402542581 15250474 111 18129653085503960325 17138139 8 17916565635774963605 20028762 73 18129657501157206054 20764821 26 18196086866523002959 21054139 6 18273209777581372892 21304303 94 18337378362941820833 21857420 4 15590701306215157085 373842 8 18410569548967927090 3882209 13 15662796223524317683 4283 87 17836644120042873363 463206 1 17834403323877300289 50150288 127 16986625021078363729 6433294 58 18411143506542128507 > <PUBCHEM_SHAPE_MULTIPOLES> 485.14 10.24 6.85 1.34 4.03 5.81 -0.23 -3.78 -3.49 0.38 1.33 2.17 -0.35 2.04 > <PUBCHEM_SHAPE_SELFOVERLAP> 945.15 > <PUBCHEM_SHAPE_VOLUME> 292.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB022625 (Prostaglandin E1)