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Showing structure for CHEM018199: Sobuzoxane
5233 -OEChem-10091913173D 70 71 0 0 0 0 0 0 0999 V2000 -3.9178 -1.1872 -1.8570 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9687 2.4105 0.9133 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9233 -1.2130 1.8512 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9582 2.4030 -0.9010 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7070 -0.0571 -0.3796 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7074 -0.0634 0.3793 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7139 -0.8671 0.0399 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7177 -0.8627 -0.0449 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4598 0.5847 -1.7325 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4575 0.5790 1.7350 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8706 0.9614 0.0514 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8665 0.9364 -0.0459 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4842 0.6670 -0.5571 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4814 0.6502 0.5607 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5045 0.9540 0.5768 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5004 0.9257 -0.5710 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2608 -0.3845 -0.3559 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7975 1.4522 1.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2625 -0.4100 0.3545 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7910 1.4362 -1.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6186 -0.3357 -1.0167 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1759 1.5801 0.4628 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6202 -0.3587 1.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1690 1.5670 -0.4544 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8156 0.7578 -1.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8126 0.7436 1.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7770 -1.9231 0.7577 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7851 -1.9062 -0.7682 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1122 -0.9768 -0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1164 -0.9678 0.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0068 -0.0482 -0.7881 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0072 -0.0511 0.7876 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.2549 -2.1057 0.4194 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.6186 -1.4149 2.1923 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6243 -1.3914 -2.2001 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2638 -2.0841 -0.4310 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3205 1.8761 1.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 0.1250 1.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3253 1.8287 -1.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 0.0757 -1.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3102 -1.0836 0.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5721 -0.7957 -1.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8525 0.7965 1.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5011 2.4548 1.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5714 -0.8245 1.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3147 -1.1050 -0.4927 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8487 0.7853 -1.9389 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4910 2.4395 -1.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7895 0.3954 -2.1785 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1612 1.7977 -1.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7881 0.3759 2.1804 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1537 1.7851 1.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2782 -2.8990 0.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2906 -2.8844 -0.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2363 -1.3685 -1.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5705 0.0185 -0.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2423 -1.3641 1.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5704 0.0296 0.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.3754 -2.5059 -0.5928 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7294 -2.8069 1.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7965 -1.1552 0.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0707 -0.4247 2.3143 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5629 -1.3426 2.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1020 -2.0966 2.9003 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1106 -2.0674 -2.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5681 -1.3224 -2.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0718 -0.3986 -2.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3863 -2.4888 0.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7412 -2.7797 -1.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8014 -1.1310 -0.4820 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 22 2 0 0 0 0 3 23 2 0 0 0 0 4 24 2 0 0 0 0 5 25 1 0 0 0 0 5 31 1 0 0 0 0 6 26 1 0 0 0 0 6 32 1 0 0 0 0 7 29 1 0 0 0 0 7 31 1 0 0 0 0 8 30 1 0 0 0 0 8 32 1 0 0 0 0 9 31 2 0 0 0 0 10 32 2 0 0 0 0 11 15 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 12 16 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 13 25 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 14 26 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 21 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 22 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 23 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 24 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 29 1 0 0 0 0 27 33 1 0 0 0 0 27 34 1 0 0 0 0 27 53 1 0 0 0 0 28 30 1 0 0 0 0 28 35 1 0 0 0 0 28 36 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 35 67 1 0 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 36 70 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5233 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 14 3 8 5 16 18 2 11 10 17 19 6 13 15 12 9 7 20 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 30 1 -0.57 10 -0.57 11 -0.81 12 -0.81 13 -0.42 14 -0.42 15 0.27 16 0.27 17 0.33 18 0.33 19 0.33 2 -0.57 20 0.33 21 0.57 22 0.57 23 0.57 24 0.57 25 0.58 26 0.58 29 0.28 3 -0.57 30 0.28 31 0.87 32 0.87 4 -0.57 5 -0.43 6 -0.43 7 -0.43 8 -0.43 9 -0.57 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 16.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 11 cation 1 12 cation 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 27 33 34 hydrophobe 3 28 35 36 hydrophobe 6 11 13 17 18 21 22 rings 6 12 14 19 20 23 24 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 36 > <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> 0000147100000001 > <PUBCHEM_MMFF94_ENERGY> 65.7108 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.747 > <PUBCHEM_SHAPE_FINGERPRINT> 10533779 47 16200154262689318606 10677351 14 16515693268346517496 11061554 47 9151183038910579795 11408170 108 18059860524337701198 11638347 137 17632855326846116868 12741549 16 14908177551954834058 14202775 3 18410577283692518666 14251764 46 18410852161598624673 14344974 52 12613043798442469237 15065858 18 18410566288570511428 15247644 1 18410575084664111783 15461852 350 17022618676706598221 155225 1 9295289443234255718 15840311 113 18343577470156986416 20105231 36 18411421712948987127 21362267 313 13614251364908462838 232437 2 18410572885639953287 335352 9 16008749108591758216 42767 2 16008744697470187839 5028188 123 16225760797620778431 5381727 24 18201720643459560162 636775 8 18334015000038567155 > <PUBCHEM_SHAPE_MULTIPOLES> 662.25 50.76 2.08 1.57 0.27 0.02 0 42.7 0.12 -0.09 -0.01 0.01 0.28 2.51 > <PUBCHEM_SHAPE_SELFOVERLAP> 1337.895 > <PUBCHEM_SHAPE_VOLUME> 385.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM018199: Sobuzoxane
