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Showing structure for #
53435015 -OEChem-10131909393D 30 30 0 0 0 0 0 0 0999 V2000 -0.5604 0.1940 0.2840 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6368 -1.1942 1.6766 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6198 -0.4018 -0.0929 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3660 1.1687 -1.1506 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0135 -2.1804 -0.5452 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7476 -2.2951 -0.6845 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9469 0.1985 -0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7722 -0.4400 0.6671 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2800 -0.4593 0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7669 0.4607 0.3846 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8094 -0.1905 -0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5752 -0.2826 0.8663 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8315 1.8367 0.6031 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4439 0.2053 -0.4011 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9167 0.5343 -0.7153 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9388 2.5618 0.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9814 1.9105 -0.4968 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7713 -1.6267 -0.5178 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7776 0.1412 -1.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9764 1.2708 0.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7170 -1.5063 0.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9093 -0.3364 1.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4477 -0.3890 1.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2620 -1.5149 0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0283 2.3572 1.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7392 0.0596 -1.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9893 3.6332 0.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8420 2.4758 -0.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3802 0.0253 -0.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9790 -3.1469 -0.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 12 2 0 0 0 0 3 14 1 0 0 0 0 3 29 1 0 0 0 0 4 14 2 0 0 0 0 5 18 1 0 0 0 0 5 30 1 0 0 0 0 6 18 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 14 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 11 15 2 0 0 0 0 11 18 1 0 0 0 0 13 16 1 0 0 0 0 13 25 1 0 0 0 0 15 17 1 0 0 0 0 15 26 1 0 0 0 0 16 17 2 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 53435015 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 41 7 77 62 45 44 35 33 63 67 38 79 8 46 19 12 47 80 68 65 43 13 60 42 93 64 48 6 61 25 31 78 51 81 37 24 69 55 74 4 70 5 59 54 87 91 88 21 18 94 22 10 56 57 34 53 95 96 85 14 9 40 86 72 2 16 52 28 1 71 20 75 17 23 39 11 84 76 30 32 82 15 50 27 36 73 66 92 49 58 29 90 26 83 89 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 23 1 -0.43 10 0.09 11 0.09 12 0.63 13 -0.15 14 0.66 15 -0.15 16 -0.15 17 -0.15 18 0.63 2 -0.57 25 0.15 26 0.15 27 0.15 28 0.15 29 0.5 3 -0.65 30 0.5 4 -0.57 5 -0.65 6 -0.57 8 0.28 9 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 3 4 14 anion 3 5 6 18 anion 6 10 11 13 15 16 17 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> 032F5A8700000003 > <PUBCHEM_MMFF94_ENERGY> 44.5075 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.717 > <PUBCHEM_SHAPE_FINGERPRINT> 10378564 45 18335696084022882269 10498660 4 17604139334118586717 10693767 8 17917161498738280846 11471102 20 18412831295798658312 12730499 353 18337680818237693083 13836976 161 17989208152813678974 13955234 65 18343299284027420234 14341114 328 12973609928342407965 14528608 73 18260822727053822157 15081414 286 18261399965963400765 15961568 22 17531248412945385949 16752209 62 15985117288170133987 17834072 33 18343018921995702631 17844677 252 18411424977967813077 20369508 70 18261387798225651058 20388580 30 18059582321735614470 20612939 158 18412550898563235842 20645477 70 18342461421781072279 21637258 2 15625673708920153508 221357 26 18410572860334782605 22289505 5 18409445869047323972 23402655 69 18341897419586926657 23559900 14 18412544318715777026 23590187 302 18413389817260898353 23596394 208 18335699412611856975 2748010 2 17836954535073707488 29717793 49 17632302241847057669 3060560 45 18272376403638523188 3545911 37 18337393837513900289 4072396 5 18410002261577065056 42 15 9943813296235175737 42630746 31 18272369789351911746 495365 180 18200869703412382000 4990 188 18334295357785665243 522135 26 18344146998881245481 5281201 14 18409730625753328829 5312625 73 18337673118004753483 5374978 207 8646773291969267807 59682541 52 18341605985140070455 6025842 7 18343023306698532006 633830 44 18335129874606033935 7164475 11 18058740082743603800 8272917 22 18272094889405837023 90127 26 18186524276847671985 960060 61 17775282777062593173 > <PUBCHEM_SHAPE_MULTIPOLES> 335.22 12.13 2.2 0.99 23.95 0.06 0.15 -1.93 -3.83 -3.56 -0.27 0.02 0.1 0.8 > <PUBCHEM_SHAPE_SELFOVERLAP> 695.874 > <PUBCHEM_SHAPE_VOLUME> 189.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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MOL
SDF
3D-SDF
PDB
SMILES
InChI
Structure for EE001404 (Mono(3-carboxypropyl) phthalate (MCPP))
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3D Structure for EE001404 (Mono(3-carboxypropyl) phthalate (MCPP))
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53435015 -OEChem-10131909393D 30 30 0 0 0 0 0 0 0999 V2000 -0.5604 0.1940 0.2840 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6368 -1.1942 1.6766 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6198 -0.4018 -0.0929 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3660 1.1687 -1.1506 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0135 -2.1804 -0.5452 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7476 -2.2951 -0.6845 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9469 0.1985 -0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7722 -0.4400 0.6671 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2800 -0.4593 0.2978 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7669 0.4607 0.3846 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8094 -0.1905 -0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5752 -0.2826 0.8663 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8315 1.8367 0.6031 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4439 0.2053 -0.4011 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9167 0.5343 -0.7153 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9388 2.5618 0.1625 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9814 1.9105 -0.4968 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7713 -1.6267 -0.5178 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7776 0.1412 -1.1461 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9764 1.2708 0.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7170 -1.5063 0.4173 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9093 -0.3364 1.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4477 -0.3890 1.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2620 -1.5149 0.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0283 2.3572 1.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7392 0.0596 -1.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9893 3.6332 0.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8420 2.4758 -0.8423 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3802 0.0253 -0.5420 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9790 -3.1469 -0.7099 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 12 2 0 0 0 0 3 14 1 0 0 0 0 3 29 1 0 0 0 0 4 14 2 0 0 0 0 5 18 1 0 0 0 0 5 30 1 0 0 0 0 6 18 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 9 14 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 11 15 2 0 0 0 0 11 18 1 0 0 0 0 13 16 1 0 0 0 0 13 25 1 0 0 0 0 15 17 1 0 0 0 0 15 26 1 0 0 0 0 16 17 2 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 53435015 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 41 7 77 62 45 44 35 33 63 67 38 79 8 46 19 12 47 80 68 65 43 13 60 42 93 64 48 6 61 25 31 78 51 81 37 24 69 55 74 4 70 5 59 54 87 91 88 21 18 94 22 10 56 57 34 53 95 96 85 14 9 40 86 72 2 16 52 28 1 71 20 75 17 23 39 11 84 76 30 32 82 15 50 27 36 73 66 92 49 58 29 90 26 83 89 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 23 1 -0.43 10 0.09 11 0.09 12 0.63 13 -0.15 14 0.66 15 -0.15 16 -0.15 17 -0.15 18 0.63 2 -0.57 25 0.15 26 0.15 27 0.15 28 0.15 29 0.5 3 -0.65 30 0.5 4 -0.57 5 -0.65 6 -0.57 8 0.28 9 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 3 4 14 anion 3 5 6 18 anion 6 10 11 13 15 16 17 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> 032F5A8700000003 > <PUBCHEM_MMFF94_ENERGY> 44.5075 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.717 > <PUBCHEM_SHAPE_FINGERPRINT> 10378564 45 18335696084022882269 10498660 4 17604139334118586717 10693767 8 17917161498738280846 11471102 20 18412831295798658312 12730499 353 18337680818237693083 13836976 161 17989208152813678974 13955234 65 18343299284027420234 14341114 328 12973609928342407965 14528608 73 18260822727053822157 15081414 286 18261399965963400765 15961568 22 17531248412945385949 16752209 62 15985117288170133987 17834072 33 18343018921995702631 17844677 252 18411424977967813077 20369508 70 18261387798225651058 20388580 30 18059582321735614470 20612939 158 18412550898563235842 20645477 70 18342461421781072279 21637258 2 15625673708920153508 221357 26 18410572860334782605 22289505 5 18409445869047323972 23402655 69 18341897419586926657 23559900 14 18412544318715777026 23590187 302 18413389817260898353 23596394 208 18335699412611856975 2748010 2 17836954535073707488 29717793 49 17632302241847057669 3060560 45 18272376403638523188 3545911 37 18337393837513900289 4072396 5 18410002261577065056 42 15 9943813296235175737 42630746 31 18272369789351911746 495365 180 18200869703412382000 4990 188 18334295357785665243 522135 26 18344146998881245481 5281201 14 18409730625753328829 5312625 73 18337673118004753483 5374978 207 8646773291969267807 59682541 52 18341605985140070455 6025842 7 18343023306698532006 633830 44 18335129874606033935 7164475 11 18058740082743603800 8272917 22 18272094889405837023 90127 26 18186524276847671985 960060 61 17775282777062593173 > <PUBCHEM_SHAPE_MULTIPOLES> 335.22 12.13 2.2 0.99 23.95 0.06 0.15 -1.93 -3.83 -3.56 -0.27 0.02 0.1 0.8 > <PUBCHEM_SHAPE_SELFOVERLAP> 695.874 > <PUBCHEM_SHAPE_VOLUME> 189.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$