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Showing structure for CHEM030298: Mulberrofuran Q
5319933 -OEChem-03252310543D 68 76 0 1 0 0 0 0 0999 V2000 -1.5465 -0.5614 -1.5028 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2671 -1.3509 -0.0413 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9940 2.2931 1.3862 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9665 1.9726 2.5382 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3753 3.4855 0.2715 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3419 -2.8233 2.0674 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3268 3.9433 -2.3908 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4657 -6.4900 -0.1122 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0047 -0.2763 -0.1950 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6011 -1.7144 -0.5246 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9509 -0.1068 -0.2003 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1330 -1.3587 -0.3769 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4293 -0.2539 0.0843 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2802 1.1583 0.2743 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6422 -0.1475 1.5929 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2288 1.2639 2.0285 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7350 1.4895 1.7054 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2252 1.0809 0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2114 0.8541 -0.5757 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7445 -2.7096 -0.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8994 -0.1371 0.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4419 2.0535 0.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4755 1.4191 3.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9816 2.2658 0.1723 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6903 0.7113 -1.8841 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8250 -3.3890 0.9257 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2474 -3.3112 -1.4519 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2961 -0.1747 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1546 3.0880 -0.4967 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3742 2.2294 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0318 1.0077 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4003 1.7473 -2.4906 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4023 -4.6574 0.9867 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8245 -4.5794 -1.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6334 2.9336 -1.7972 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9021 -5.2526 -0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4714 0.9657 -0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4496 1.9264 -0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6846 1.2342 -0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3566 -0.1160 -0.2561 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0415 1.5990 -0.2380 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2923 -1.1428 -0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0059 0.5882 -0.3511 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6354 -0.7575 -0.4151 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8414 -1.2100 -0.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6222 1.9784 -0.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7020 -0.3191 1.8257 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0608 -0.9024 2.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2181 2.4297 3.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5357 1.2746 3.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8864 0.7039 4.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5128 -0.2077 -2.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1936 -2.8125 -2.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7797 -1.1453 -0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3340 4.0167 0.0395 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9309 3.1632 0.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7658 1.6170 -3.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4600 -5.1767 1.9401 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2109 -5.0388 -2.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0525 4.1833 0.2727 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9235 -1.9692 1.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5814 3.6661 -3.2878 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3134 2.9964 -0.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4356 -6.8065 0.8070 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3443 2.6406 -0.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9918 -2.1831 -0.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0555 0.8711 -0.3883 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4726 -1.2832 -0.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 12 1 0 0 0 0 2 21 1 0 0 0 0 3 16 1 0 0 0 0 3 22 1 0 0 0 0 4 17 2 0 0 0 0 5 24 1 0 0 0 0 5 60 1 0 0 0 0 6 26 1 0 0 0 0 6 61 1 0 0 0 0 7 35 1 0 0 0 0 7 62 1 0 0 0 0 8 36 1 0 0 0 0 8 64 1 0 0 0 0 9 37 1 0 0 0 0 9 40 1 0 0 0 0 10 44 1 0 0 0 0 10 68 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 20 1 0 0 0 0 13 15 1 0 0 0 0 13 19 1 0 0 0 0 13 45 1 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 23 1 0 0 0 0 18 21 1 0 0 0 0 18 24 2 0 0 0 0 19 22 2 0 0 0 0 19 25 1 0 0 0 0 20 26 2 0 0 0 0 20 27 1 0 0 0 0 21 28 2 0 0 0 0 22 29 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 30 1 0 0 0 0 25 32 2 0 0 0 0 25 52 1 0 0 0 0 26 33 1 0 0 0 0 27 34 2 0 0 0 0 27 53 1 0 0 0 0 28 31 1 0 0 0 0 28 54 1 0 0 0 0 29 35 2 0 0 0 0 29 55 1 0 0 0 0 30 31 2 0 0 0 0 30 56 1 0 0 0 0 31 37 1 0 0 0 0 32 35 1 0 0 0 0 32 57 1 0 0 0 0 33 36 2 0 0 0 0 33 58 1 0 0 0 0 34 36 1 0 0 0 0 34 59 1 0 0 0 0 37 38 2 0 0 0 0 38 39 1 0 0 0 0 38 63 1 0 0 0 0 39 40 2 0 0 0 0 39 41 1 0 0 0 0 40 42 1 0 0 0 0 41 43 2 0 0 0 0 41 65 1 0 0 0 0 42 44 2 0 0 0 0 42 66 1 0 0 0 0 43 44 1 0 0 0 0 43 67 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5319933 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 14 80 83 127 87 75 31 113 123 98 128 93 9 82 117 65 18 96 129 110 70 91 102 15 99 108 125 121 24 34 104 122 60 105 45 100 92 133 5 115 7 106 94 78 118 33 57 17 10 90 81 59 85 103 132 116 76 112 56 32 69 8 51 120 71 11 124 46 114 47 101 19 107 29 95 37 119 74 28 54 126 40 109 44 111 3 84 52 12 42 62 97 27 21 86 68 77 64 16 35 79 1 38 53 55 43 36 4 13 66 88 50 58 20 6 39 73 61 26 67 2 89 49 41 23 72 48 63 30 25 22 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 58 1 -0.3 10 -0.53 11 -0.04 12 0.33 13 0.24 14 0.3 16 0.34 17 0.45 18 -0.14 19 -0.14 2 -0.23 20 -0.03 21 0.08 22 0.08 24 0.08 25 -0.15 26 0.08 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 0.05 32 -0.15 33 -0.15 34 -0.15 35 0.08 36 0.08 37 0.09 38 -0.15 4 -0.57 40 0.14 41 -0.15 42 -0.15 43 -0.15 44 0.08 5 -0.53 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.53 60 0.45 61 0.45 62 0.45 63 0.15 64 0.45 65 0.15 66 0.15 67 0.15 68 0.45 7 -0.53 8 -0.53 9 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 18 1 1 acceptor 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 1 7 donor 1 8 donor 1 9 acceptor 5 9 37 38 39 40 rings 6 11 13 14 15 16 17 rings 6 18 21 24 28 30 31 rings 6 19 22 25 29 32 35 rings 6 20 26 27 33 34 36 rings 6 3 13 15 16 19 22 rings 6 39 40 41 42 43 44 rings 7 1 2 11 12 14 18 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 44 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 5 > <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> 369 > <PUBCHEM_CONFORMER_ID> 00512CFD0000000E > <PUBCHEM_MMFF94_ENERGY> 129.6611 > <PUBCHEM_FEATURE_SELFOVERLAP> 93.151 > <PUBCHEM_SHAPE_FINGERPRINT> 10050765 1 18194681690937453612 10119406 146 18129955485619366182 10305334 12 18413112740943440678 10369192 42 14201400461050164528 10391435 84 18342450483585845016 11007060 377 18409163328986892929 11200772 48 18335415759933935061 11297750 10 17911232038423954523 11315181 36 17846500344417763088 11763715 3 17540551531478349127 11991303 11 18334859428772906975 13540713 4 17984688185118989712 13782708 43 17703235126602124590 13911987 19 18339917105131204085 14400156 350 17755844334970314165 15021287 119 17531255006162854580 15183329 4 18271805693038108172 15230672 131 18260822666972298522 15406563 47 18339929208560398518 15439362 3 18196936569545974935 15890870 6 18336821988594646165 15927050 60 18335413556479335075 16114785 44 14547643269580513275 19301676 85 18268712710721046870 19311894 1 18339366361062920440 23559900 14 18059004107753610976 23576562 1 18042117816241883812 3383291 50 18060702809609462183 3504750 166 17914903264473267934 4015057 19 17346310548410449624 4058900 60 18264767650072862501 4073 2 18410578423039753618 4409770 3 18341614871485856339 44802255 64 18187079525381250447 4616759 239 17989202651788612122 484985 159 18200040662770481891 504843 32 18408886222651513023 5080951 261 18130792321126098863 513202 73 18121505910126439667 563151 97 18125722279805817977 6009941 240 17168150001062298256 6691757 9 18201729426904882250 6698420 124 18343867701791227217 70251023 43 17764025070394708171 > <PUBCHEM_SHAPE_MULTIPOLES> 846.81 20.14 6.06 1.99 62.57 10.69 -0.89 -6.65 7.57 -12.34 0.9 -4.7 -1.18 1.62 > <PUBCHEM_SHAPE_SELFOVERLAP> 1965.034 > <PUBCHEM_SHAPE_VOLUME> 429.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM030298: Mulberrofuran Q
