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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM025598: 6-Keto-28-homobrassinolide
134291 -OEChem-03242320413D 84 87 0 1 0 0 0 0 0999 V2000 4.7482 -3.1052 -0.4512 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8398 2.9396 -0.1392 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1653 0.7406 1.5125 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8425 0.4865 2.4930 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4628 0.4444 1.7322 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3784 0.0921 -0.0646 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5273 -0.9902 0.5620 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9163 -1.0533 -0.0814 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6124 0.3382 0.0988 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0721 0.3463 -0.4984 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6668 -0.1593 0.7566 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2834 1.4559 0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7137 1.5043 -0.3916 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3489 -2.2391 0.5573 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7690 -1.7017 0.8145 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8741 -0.7796 0.2179 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7554 -2.1888 0.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7806 1.6979 -0.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9402 0.4997 0.2464 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6380 -0.0986 -1.5802 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1823 -2.1200 0.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3631 -0.8116 -0.1569 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0445 0.1303 -2.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2764 1.6939 -0.5439 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0406 0.5358 0.1040 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1574 0.1345 1.1422 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.7376 2.0172 0.1490 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4921 0.8097 0.7457 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0192 0.4139 -0.6694 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.9072 -1.1226 -0.9311 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3919 1.0613 -1.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2991 -1.5868 -2.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6559 -1.9575 0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4886 2.5722 -0.8719 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6869 -0.7375 1.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8032 -1.2651 -1.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7206 0.4934 1.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4695 0.1928 1.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3280 1.6697 1.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2506 2.2856 -0.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6644 1.5148 -1.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1545 2.4623 -0.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0482 -2.9533 1.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3050 -2.7570 -0.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4519 -2.1027 0.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1332 -2.0301 1.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8326 -0.6012 1.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3355 -3.1611 0.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7790 -2.1372 1.6093 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6604 1.9558 0.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3026 2.5162 -0.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1625 0.1368 -0.7628 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2862 -0.1301 -2.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1760 -1.0269 -1.7974 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2302 0.7214 -1.9968 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8607 -1.5937 0.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4870 -1.0917 -1.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0477 0.0881 -2.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5517 -0.8034 -2.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5222 0.9475 -2.5415 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4021 1.6318 -1.6306 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0640 0.5204 -0.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2900 -0.9487 1.1712 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1643 2.2869 -0.7387 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6779 2.5549 0.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2622 2.4290 1.0448 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4117 1.8960 0.8298 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3546 3.6456 -0.5994 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6814 -0.0006 1.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3177 0.8708 -1.3832 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2876 -0.2181 2.8673 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8505 -1.4018 -0.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1124 0.7102 2.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6510 0.8090 -2.0380 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1693 0.6095 -0.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7739 -0.9994 -3.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0370 -2.6396 -2.4881 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3756 -1.4838 -2.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7120 -1.6746 0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2293 -1.8872 1.1155 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6196 -3.0204 -0.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3982 2.8895 0.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7044 3.0654 -1.4544 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4581 2.9222 -1.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 24 1 0 0 0 0 2 68 1 0 0 0 0 3 25 1 0 0 0 0 3 69 1 0 0 0 0 4 26 1 0 0 0 0 4 71 1 0 0 0 0 5 28 1 0 0 0 0 5 73 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 35 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 37 1 0 0 0 0 10 16 1 0 0 0 0 10 18 1 0 0 0 0 10 23 1 0 0 0 0 11 15 1 0 0 0 0 11 19 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 21 1 0 0 0 0 16 22 1 0 0 0 0 16 47 1 0 0 0 0 17 21 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 24 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 26 1 0 0 0 0 19 27 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 22 25 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 23 60 1 0 0 0 0 24 25 1 0 0 0 0 24 61 1 0 0 0 0 25 62 1 0 0 0 0 26 28 1 0 0 0 0 26 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 28 29 1 0 0 0 0 28 67 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 29 70 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 72 1 0 0 0 0 31 34 1 0 0 0 0 31 74 1 0 0 0 0 31 75 1 0 0 0 0 32 76 1 0 0 0 0 32 77 1 0 0 0 0 32 78 1 0 0 0 0 33 79 1 0 0 0 0 33 80 1 0 0 0 0 33 81 1 0 0 0 0 34 82 1 0 0 0 0 34 83 1 0 0 0 0 34 84 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 134291 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.57 16 0.06 17 0.06 2 -0.68 21 0.45 24 0.28 25 0.28 26 0.28 28 0.28 3 -0.68 4 -0.68 5 -0.68 68 0.4 69 0.4 71 0.4 73 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 16 1 1 acceptor 1 2 acceptor 1 2 donor 1 27 hydrophobe 1 3 acceptor 1 3 donor 1 34 hydrophobe 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 3 30 32 33 hydrophobe 5 6 7 11 14 15 rings 6 10 16 18 22 24 25 rings 6 6 7 8 9 12 13 rings 6 8 9 10 16 17 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 34 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 13 > <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> 3 > <PUBCHEM_CONFORMER_ID> 00020C9300000001 > <PUBCHEM_MMFF94_ENERGY> 124.9864 > <PUBCHEM_FEATURE_SELFOVERLAP> 81.308 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 17894916261020701864 10411042 1 17905046951181100530 10554248 39 18040438806552329006 10595046 47 18343585126948823811 11007060 377 18408887360606876251 11135609 187 18411132567144289963 11135926 11 18113330895904289371 11315181 36 17775565343546449009 12236239 1 18060139825332601827 12838862 33 18409438207753822792 13533116 47 18271529702433967346 13690498 29 18129648812871052007 13782708 43 17749669580252333010 13811026 1 18409728469310201499 14251764 18 18202004356298815704 14394314 77 18412269419867396161 14849402 71 18271813470570332337 14856354 85 16702301274412614045 15131766 46 15504935422335825374 15142383 8 17095240320146193676 15183329 4 18342454842218112087 15328829 1 17989203771799265964 15461852 350 18410859897109077350 1577012 14 17775011154783005865 20105231 36 10375875203321685548 20157964 124 18410858737810869754 20511986 3 18341607135595492058 21033648 29 17530970172505478121 21150785 3 17846499265752717559 21792934 111 18261663763154583136 21859007 373 17313374587442522796 23081809 10 17489310737517182819 23522609 53 17916891065452613913 23559900 14 18337107998528936713 24771293 8 18410295839265733100 249057 25 17845659127289897762 255183 451 17913217469226080990 2838139 119 18186802504523236093 335352 9 18408891729379815950 3633792 109 18338235964146003137 4015057 19 18187933932285188409 4073 2 18113903775574010739 4169191 19 18335146435351567964 4340502 62 18333737918607567962 4625314 4 18343019947918061998 4760202 170 18337099086963031701 49967989 163 17773880993958078183 504579 68 17775563122626558557 5104073 3 18115879503084257192 5265222 85 15769202968323807236 6004065 56 18338515365044055688 6009941 240 17022627489293837360 6086070 43 17703788162689319851 6371009 1 18334297573678157836 70634741 139 18340767139573422371 99344 41 18408600349042689767 > <PUBCHEM_SHAPE_MULTIPOLES> 670.36 22.41 2.62 1.47 8.09 0.25 -0.14 -6.48 -2.99 -1.02 -0.23 1.94 0.11 -0.42 > <PUBCHEM_SHAPE_SELFOVERLAP> 1389.416 > <PUBCHEM_SHAPE_VOLUME> 381.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM025598: 6-Keto-28-homobrassinolide
