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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB020036 (Moracin O)
14539883 -OEChem-03252301163D 42 45 0 1 0 0 0 0 0999 V2000 3.6677 -1.0945 -0.2377 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6696 -0.2964 1.5837 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1797 -0.7532 -0.0788 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6996 -2.7319 0.0240 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5287 1.9670 0.1556 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5980 -0.0248 -0.5474 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9100 -0.2880 0.1734 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9623 1.3131 -0.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5355 0.9144 -0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4437 -0.4704 -0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4706 -1.6620 -0.1994 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9374 0.8052 -0.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4065 1.7232 -0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1564 1.0727 -0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2371 -1.1512 -0.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1139 -0.3234 -0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1988 1.4960 -0.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9647 0.3537 -0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3777 0.1029 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2809 1.1692 0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8609 -1.2092 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2338 -1.4528 0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6537 0.9257 0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1302 -0.3853 0.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7536 -0.0471 -1.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1975 2.1028 -0.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2299 1.6416 0.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7948 -2.4716 0.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4135 -1.8500 0.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6575 -1.7416 -1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8854 0.5951 0.3778 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1351 0.8839 -1.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6113 1.7832 0.2381 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4860 2.8043 -0.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1650 -2.2305 -0.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9910 -0.9686 1.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5547 2.5166 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9355 2.2004 0.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1838 -2.0595 -0.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1990 -0.5823 0.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9444 -3.3435 -0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4356 1.6161 0.1777 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 2 7 1 0 0 0 0 2 36 1 0 0 0 0 3 16 1 0 0 0 0 3 18 1 0 0 0 0 4 22 1 0 0 0 0 4 41 1 0 0 0 0 5 23 1 0 0 0 0 5 42 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 15 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 14 2 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 16 2 0 0 0 0 15 35 1 0 0 0 0 17 18 2 0 0 0 0 17 37 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 23 1 0 0 0 0 20 38 1 0 0 0 0 21 22 2 0 0 0 0 21 39 1 0 0 0 0 22 24 1 0 0 0 0 23 24 2 0 0 0 0 24 40 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 14539883 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 15 14 6 9 11 7 10 5 3 8 12 4 13 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 30 1 -0.36 10 0.08 13 -0.15 15 -0.15 16 0.14 17 -0.15 18 0.09 19 0.05 2 -0.68 20 -0.15 21 -0.15 22 0.08 23 0.08 24 -0.15 3 -0.28 34 0.15 35 0.15 36 0.4 37 0.15 38 0.15 39 0.15 4 -0.53 40 0.15 41 0.45 42 0.45 5 -0.53 6 0.28 7 0.28 8 0.14 9 -0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 donor 1 5 donor 3 7 11 12 hydrophobe 5 1 6 8 9 10 rings 5 3 14 16 17 18 rings 6 19 20 21 22 23 24 rings 6 9 10 13 14 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 5 > <PUBCHEM_CONFORMER_ID> 00DDDC6B00000001 > <PUBCHEM_MMFF94_ENERGY> 63.9333 > <PUBCHEM_FEATURE_SELFOVERLAP> 56.038 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18201146737920111096 10299344 5 18186804681501611534 10319926 262 18342164592543958473 10906281 52 18264227883941117076 11315181 36 18272655658238649385 11524674 6 17060338535093460583 11578080 2 16771811411625679738 11719270 70 18273213071626240126 11963148 33 18410288125510309398 12091667 2 16805040714358415117 12107183 9 17690000038175139465 12166972 35 18040157331496724300 12236239 1 18407760343786652348 12516196 113 17989487420061232600 12616971 3 17418086667629668596 13288520 33 18410294727089989349 13533116 47 14045475406038467300 13685833 64 18409732880236450267 13862211 1 18409166631890700254 14251764 18 18335139808163808548 14849402 71 18129946822507313240 15183329 4 18186515497401567427 15196674 1 18410857693885838597 15461852 350 17203601602280080397 15788980 27 18113339721629065869 15927050 60 17624411283545498036 17093844 174 18407758136695890201 17844677 252 18339932605673235633 18681886 176 18341327893927669264 200 152 18272652350480763513 20028762 73 18342457079759650982 21130935 74 18342176657186798482 21236236 1 18410576206425250047 21267235 1 18410581698918139006 21315763 129 18410856577089197405 21709351 56 18261106400837653973 21792934 111 18270950260027929072 220451 1 17530965769610352250 22224240 67 16845565423102999790 23035841 295 18334013873923503915 23081809 10 18040721389081644084 23402539 116 18408321094785396541 23522609 53 18043278814590177756 23536379 177 18409167709800761208 23559900 14 18342451569569395561 23622692 88 15985101924993163628 3004659 81 18259706701176663732 335352 9 18410575080479102773 34797466 226 16988570139053373044 350125 39 18411419509952569668 3545911 37 18412265021931004877 397830 11 16629104654304358498 4073 2 18113907099293135467 4214541 1 18411139143599173597 4340502 62 15267346219439077620 4463277 17 18411419509909949436 465052 167 18342461452457558926 5104073 3 18340209691045495633 559249 180 18410292510897634903 59755656 215 18339084796224595646 59755656 520 16732706052080352219 67856867 119 18335987578884540005 7495541 125 18059574740775348321 > <PUBCHEM_SHAPE_MULTIPOLES> 464.56 18.84 1.91 0.7 1.68 0.36 -0.11 3.07 -1.35 -1.74 0.04 0.57 0.02 -0.13 > <PUBCHEM_SHAPE_SELFOVERLAP> 1042.657 > <PUBCHEM_SHAPE_VOLUME> 249.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB020036 (Moracin O)
