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Showing structure for CHEM026133: Oryzanol B
24868322 -OEChem-03262312103D 105110 0 1 0 0 0 0 0999 V2000 -3.9316 -0.1791 -0.1072 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2926 1.8771 -1.0967 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8456 -1.4555 0.4178 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.5507 0.7394 0.4561 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7387 -0.6075 0.9769 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2485 -0.4548 0.5636 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6664 -1.5966 0.2043 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6127 -1.1832 1.8285 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2958 -1.2401 -0.6367 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0344 -0.9193 -0.1979 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4472 0.5951 1.5925 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7873 -0.1297 0.9320 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4349 0.8931 0.7113 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9887 -2.1411 -1.0857 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5186 -2.5107 -0.9173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8515 -1.4534 -0.5433 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8467 0.2555 2.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9989 -2.8251 1.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3064 1.1758 0.2285 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9718 0.0645 -1.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9431 0.7242 0.8372 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5287 -0.0603 -0.3374 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2569 0.8615 -1.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9414 -0.9845 1.4915 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2516 -2.4302 0.5837 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3795 -2.0587 -1.8677 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6690 1.7063 0.6589 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7918 0.9024 -0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7652 3.2050 0.3583 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6912 0.8663 -0.5402 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1418 0.9923 0.6938 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2170 0.1721 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1037 0.5650 -0.2147 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9800 0.8578 -1.1231 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4378 -1.0948 0.3964 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0594 1.4475 -0.5395 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7373 0.1374 -2.4528 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4882 1.0024 -0.8823 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4972 1.2581 -0.2779 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0025 -0.0219 -0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3531 2.3594 -0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.3638 -0.2007 0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7142 2.1808 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2196 0.9008 0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2827 -2.1927 -0.7223 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3824 -0.7093 2.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4524 -2.2516 1.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1326 -0.5845 -1.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6943 -1.7276 -0.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8857 0.9779 2.4531 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4738 1.4109 0.8626 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1975 1.5129 -0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0832 1.4409 1.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5420 -3.0144 -1.4546 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0270 -1.4023 -1.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1834 -2.9726 -1.8522 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3940 -3.2653 -0.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2593 1.1141 2.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7729 -0.5501 2.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3239 -2.5354 2.1026 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7915 -3.4372 0.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1392 -3.4878 1.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5682 1.9693 0.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1011 0.7259 -1.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9341 -0.4492 -2.3487 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1912 0.2265 1.7829 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4105 1.7142 0.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3513 0.5167 -1.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0696 0.2323 -1.6312 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2232 1.7662 -1.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5221 -1.4853 0.7145 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5359 -1.8085 2.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6035 -0.4414 2.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7868 -3.4122 0.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3352 -2.5951 0.5979 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9725 -2.0615 1.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0662 -1.4584 -2.7289 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4747 -2.1007 -1.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0224 -3.0823 -2.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7598 1.6180 1.7478 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9405 1.3073 -1.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5687 -0.1504 -0.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6832 3.4086 -0.7144 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7208 3.6126 0.7031 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9712 3.7595 0.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0151 0.6386 1.7256 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4735 2.0335 0.7788 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3035 -0.3711 0.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5809 1.8745 -1.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1965 -1.7074 -0.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8643 -1.5472 1.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7970 2.3832 -1.0277 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1756 -0.8667 -2.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1838 0.6989 -3.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6658 0.0407 -2.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9834 0.0270 -0.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6797 1.5333 0.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9575 1.5716 -1.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3708 -0.9056 -0.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9765 3.3645 -0.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3698 3.0475 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.9850 1.6092 0.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6452 -3.1666 -0.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4521 -2.3516 -1.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.1016 -1.6714 -1.2279 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 30 1 0 0 0 0 2 30 2 0 0 0 0 3 42 1 0 0 0 0 3 45 1 0 0 0 0 4 44 1 0 0 0 0 4102 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 7 18 1 0 0 0 0 8 46 1 0 0 0 0 8 47 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 48 1 0 0 0 0 10 12 1 0 0 0 0 10 20 1 0 0 0 0 10 49 1 0 0 0 0 11 17 1 0 0 0 0 11 50 1 0 0 0 0 11 51 1 0 0 0 0 12 17 1 0 0 0 0 12 19 1 0 0 0 0 12 24 1 0 0 0 0 13 21 1 0 0 0 0 13 52 1 0 0 0 0 13 53 1 0 0 0 0 14 15 1 0 0 0 0 14 54 1 0 0 0 0 14 55 1 0 0 0 0 15 56 1 0 0 0 0 15 57 1 0 0 0 0 16 22 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 17 58 1 0 0 0 0 17 59 1 0 0 0 0 18 60 1 0 0 0 0 18 61 1 0 0 0 0 18 62 1 0 0 0 0 19 23 1 0 0 0 0 19 27 1 0 0 0 0 19 63 1 0 0 0 0 20 23 1 0 0 0 0 20 64 1 0 0 0 0 20 65 1 0 0 0 0 21 22 1 0 0 0 0 21 66 1 0 0 0 0 21 67 1 0 0 0 0 22 68 1 0 0 0 0 23 69 1 0 0 0 0 23 70 1 0 0 0 0 24 71 1 0 0 0 0 24 72 1 0 0 0 0 24 73 1 0 0 0 0 25 74 1 0 0 0 0 25 75 1 0 0 0 0 25 76 1 0 0 0 0 26 77 1 0 0 0 0 26 78 1 0 0 0 0 26 79 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 80 1 0 0 0 0 28 31 1 0 0 0 0 28 81 1 0 0 0 0 28 82 1 0 0 0 0 29 83 1 0 0 0 0 29 84 1 0 0 0 0 29 85 1 0 0 0 0 30 33 1 0 0 0 0 31 32 1 0 0 0 0 31 86 1 0 0 0 0 31 87 1 0 0 0 0 32 34 1 0 0 0 0 32 35 2 0 0 0 0 33 36 2 0 0 0 0 33 88 1 0 0 0 0 34 37 1 0 0 0 0 34 38 1 0 0 0 0 34 89 1 0 0 0 0 35 90 1 0 0 0 0 35 91 1 0 0 0 0 36 39 1 0 0 0 0 36 92 1 0 0 0 0 37 93 1 0 0 0 0 37 94 1 0 0 0 0 37 95 1 0 0 0 0 38 96 1 0 0 0 0 38 97 1 0 0 0 0 38 98 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 40 99 1 0 0 0 0 41 43 2 0 0 0 0 41100 1 0 0 0 0 42 44 2 0 0 0 0 43 44 1 0 0 0 0 43101 1 0 0 0 0 45103 1 0 0 0 0 45104 1 0 0 0 0 45105 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 24868322 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 6 30 38 9 34 7 3 20 36 39 23 8 35 5 32 29 26 2 22 31 28 15 33 1 24 25 18 4 17 27 13 37 14 19 16 21 11 12 10 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 36 1 -0.43 100 0.15 101 0.15 102 0.45 11 0.09 13 0.09 2 -0.57 22 0.28 3 -0.36 30 0.71 31 0.14 32 -0.28 33 -0.14 34 0.14 35 -0.3 36 -0.18 39 0.03 4 -0.53 40 -0.15 41 -0.15 42 0.08 43 -0.15 44 0.08 45 0.28 46 0.1 47 0.1 5 -0.19 6 -0.19 7 0.09 8 -0.2 88 0.15 9 0.09 90 0.15 91 0.15 92 0.15 99 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 12.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 2 acceptor 1 29 hydrophobe 1 3 acceptor 1 35 hydrophobe 1 4 donor 3 16 25 26 hydrophobe 3 34 37 38 hydrophobe 5 10 12 19 20 23 rings 5 27 28 31 32 34 hydrophobe 6 39 40 41 42 43 44 rings 6 5 7 10 11 12 17 rings 6 6 9 13 16 21 22 rings 7 5 6 7 8 9 14 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 45 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 8 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 3 > <PUBCHEM_CONFORMER_ID> 017B75E200000006 > <PUBCHEM_MMFF94_ENERGY> 171.1217 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 18343862208152969694 10674148 151 14117795821677686111 11115154 58 14548735123291981291 12013929 94 18342455981333998275 12664476 115 17676205771225067212 12741549 16 9439403527678499690 13008946 335 17603304856169169450 13947947 74 17847058874511993393 15064986 266 18335700597839045962 15247644 1 12463569582494231508 15326923 82 10087636014566306986 15347591 1 17972591084040024649 15706992 2 18113902658323175208 15840311 113 18334577927614857886 15890870 6 18343021099211961598 16992610 120 18343021099074694911 17686467 74 17967816055855332141 20105231 36 15913324728533004485 20156587 128 15769784511095726365 20501277 279 18410856556342257125 24771293 8 18187083928688372181 24893992 56 18410291445550528040 3092352 35 18259981578894015715 335507 130 18342453777936329631 3991529 128 18259707795707898877 439807 62 9943805607684624720 44426699 60 18409452466523220638 5028188 123 16988555828475349477 6081469 158 10303810995719079763 9663363 56 10809342247749365204 > <PUBCHEM_SHAPE_MULTIPOLES> 902.6 48.47 2.57 1.5 54.1 0.39 -0.1 -21.3 -9.84 1.68 -0.15 -2.98 0.3 -0.58 > <PUBCHEM_SHAPE_SELFOVERLAP> 1910.008 > <PUBCHEM_SHAPE_VOLUME> 505.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM026133: Oryzanol B
