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Showing structure for FDB016840 ([2,2-bis(2-methylpropoxy)ethyl]benzene)
71544 -OEChem-09042108373D 44 44 0 0 0 0 0 0 0999 V2000 1.3116 1.1335 0.8503 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3602 -0.8583 -0.0157 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1048 0.3997 0.6248 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2836 2.2271 -0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4850 -2.9989 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8670 1.1994 -0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0086 1.4442 -0.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2533 -1.6750 0.7299 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3004 0.7258 -0.1731 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2276 1.4110 0.8632 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9931 2.6485 -1.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1086 -2.7706 -1.3821 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3680 -3.9233 0.8318 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7435 -0.2545 -1.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1403 1.2816 0.7773 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0657 -0.6917 -0.9642 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4624 0.8442 0.8579 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9250 -0.1425 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3473 0.2116 1.6061 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0057 3.1286 0.5385 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5136 -3.4853 -0.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8296 2.2632 0.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5609 1.1496 -1.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3898 2.0748 -0.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2619 0.5302 -0.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2122 -1.1661 0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8140 -1.8721 1.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1372 1.9786 1.0866 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5232 0.4775 0.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7544 1.1565 1.8171 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8907 3.2341 -1.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3383 3.2686 -1.9287 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2967 1.7778 -1.8985 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2728 -3.7236 -1.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0738 -2.2592 -1.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4555 -2.1618 -2.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5116 -4.8848 0.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9096 -4.1231 1.8062 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3551 -3.4814 1.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0819 -0.6896 -1.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7880 2.0486 1.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4258 -1.4603 -1.6418 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1315 1.2714 1.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9543 -0.4832 0.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 8 1 0 0 0 0 3 6 1 0 0 0 0 3 19 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 20 1 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 21 1 0 0 0 0 6 9 1 0 0 0 0 6 22 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 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 16 1 0 0 0 0 14 40 1 0 0 0 0 15 17 2 0 0 0 0 15 41 1 0 0 0 0 16 18 2 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 71544 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 35 26 34 37 38 32 7 5 21 13 17 27 24 30 18 14 4 10 28 33 25 31 6 12 2 20 19 9 16 22 29 36 3 11 15 23 8 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.56 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 2 -0.56 3 0.56 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 6 0.14 7 0.28 8 0.28 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 2 acceptor 3 4 10 11 hydrophobe 3 5 12 13 hydrophobe 6 9 14 15 16 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <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> 0001177800000001 > <PUBCHEM_MMFF94_ENERGY> 37.1153 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.408 > <PUBCHEM_SHAPE_FINGERPRINT> 11045515 52 17684939003432815934 12553582 1 17980198582879869759 12592029 89 18409446990481577114 12839892 36 18265315361028618082 13257819 37 17973181787612930590 13533116 47 18271800208475556507 13911882 115 18117579503149243211 15502722 9 18409449163302498830 15842332 3 18059569153666142839 1813 80 17982455888662156990 18785283 64 18260267443421981786 204376 136 18189055459139824365 20567600 347 18339644541958035446 20600515 1 17337020495847202208 20645477 70 18335968780476784439 21054139 6 18126834113636023143 21524375 3 18263073474210350704 2255824 54 18339080380528723083 23366157 5 18261676965314461786 23419403 2 17683288803598185802 23557571 272 16298659495872093853 23559900 14 18197488537563211403 23566358 27 18339086999283998103 23598291 2 18130227043510938293 25147074 1 18059846239318159015 42630746 31 18412543206361198222 458136 41 18408892853358123704 474 4 18408323319367595508 59755656 215 18335979783682044780 6138700 20 18340211791901720294 633830 44 18058732540633475108 7364860 26 18342456993753939158 81539 233 18334572468859117444 9841814 1 18191307065775115626 > <PUBCHEM_SHAPE_MULTIPOLES> 358.69 9.09 3.9 1.18 6.7 4.06 -0.19 -4.12 -0.27 -6.73 -0.11 -0.29 0.11 -1.06 > <PUBCHEM_SHAPE_SELFOVERLAP> 705.161 > <PUBCHEM_SHAPE_VOLUME> 215.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB016840 ([2,2-bis(2-methylpropoxy)ethyl]benzene)