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Showing structure for CHEM028468: Stigmasteryl glucoside
6602508 -OEChem-12122223583D 99103 0 1 0 0 0 0 0999 V2000 5.4244 0.3129 -1.2286 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.8991 0.5089 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7840 -2.1545 -1.4957 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5877 -1.9669 -0.6097 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7396 -0.7915 2.0268 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0247 2.3516 2.8374 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2704 0.6712 -0.3895 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3726 -0.2888 0.4160 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0291 -0.5743 -0.2624 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2673 0.7637 -0.4907 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5153 0.6774 0.5311 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5365 2.0158 -0.4877 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1126 0.5259 -1.2254 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2947 -1.4595 0.7430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1556 1.8563 -1.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6748 -0.8056 0.9411 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1797 -1.5272 0.5920 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6271 0.1601 -1.8075 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8543 -0.6737 -0.6191 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7897 1.2713 -0.0513 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9847 1.8053 -1.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2616 -1.5630 0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9064 0.2475 -2.7338 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3167 -0.8289 -0.9679 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4442 1.6343 -1.4706 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0950 0.4642 -0.7412 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.7569 2.8001 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9990 0.7522 0.6882 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9830 0.0471 0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2971 -0.1879 -0.2164 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.1941 -0.4770 0.8531 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3908 -1.0074 -0.9012 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.2873 -2.0314 0.8345 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4495 0.2308 0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4564 -1.4577 0.0983 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7346 0.4635 1.5571 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9280 -0.2916 0.9672 C 0 0 1 0 0 0 0 0 0 0 0 0 -9.4809 -2.5691 -0.5902 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0993 -2.7400 1.4932 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.4236 1.7448 0.4539 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1765 1.7008 2.3324 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1383 0.1909 1.3817 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2054 -1.0651 -1.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0311 1.1486 0.5150 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2640 1.2248 1.4533 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4055 2.4549 0.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1036 2.7380 -1.0802 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9748 -1.9932 1.6437 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3282 -2.1846 -0.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6449 2.8249 -1.1019 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3075 1.6394 -2.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3903 -1.3408 0.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0040 -0.8967 1.9821 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5911 -2.5409 0.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2305 -1.2460 1.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7427 -0.0992 -2.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1571 0.9294 -2.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2614 -0.7317 -1.7861 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9099 0.9920 -1.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5599 2.6375 -1.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9716 2.1184 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8448 -2.3811 0.6125 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2098 -0.5801 -2.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8405 -0.0186 -3.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5181 1.1266 -3.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4140 -1.1421 -2.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7777 -1.6404 -0.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0014 2.5549 -1.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5213 1.4946 -2.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1082 0.7106 0.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7466 3.2187 -0.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4624 3.1641 1.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0769 3.2218 -0.7293 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0574 0.9702 1.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9261 -0.1557 -0.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7416 -0.8355 0.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1088 -0.1870 1.9105 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8470 -0.4329 -1.7161 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1813 -2.3065 1.4107 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5874 0.0057 -0.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3333 -0.1565 0.8189 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0879 -2.2832 0.7185 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1611 -0.1773 2.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5510 0.3850 0.3694 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6280 -2.3449 -1.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3870 -2.1733 -1.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5904 -3.6597 -0.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1870 -2.6358 0.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3026 -3.8111 1.5991 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9106 -2.3355 2.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3847 2.1682 0.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6485 2.2069 -0.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2521 2.0291 1.4969 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3665 -2.6756 -0.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8277 1.4379 3.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6974 2.4065 1.6767 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9280 -1.2602 -1.1845 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1921 -1.3827 2.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3286 3.1373 3.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 30 1 0 0 0 0 2 30 1 0 0 0 0 2 36 1 0 0 0 0 3 32 1 0 0 0 0 3 94 1 0 0 0 0 4 35 1 0 0 0 0 4 97 1 0 0 0 0 5 37 1 0 0 0 0 5 98 1 0 0 0 0 6 41 1 0 0 0 0 6 99 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 8 42 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 43 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 10 44 1 0 0 0 0 11 16 1 0 0 0 0 11 20 1 0 0 0 0 11 45 1 0 0 0 0 12 15 1 0 0 0 0 12 46 1 0 0 0 0 12 47 1 0 0 0 0 13 19 1 0 0 0 0 13 21 1 0 0 0 0 13 23 1 0 0 0 0 14 16 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 52 1 0 0 0 0 16 53 1 0 0 0 0 17 22 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 56 1 0 0 0 0 18 57 1 0 0 0 0 18 58 1 0 0 0 0 19 22 2 0 0 0 0 19 24 1 0 0 0 0 20 27 1 0 0 0 0 20 28 1 0 0 0 0 20 59 1 0 0 0 0 21 25 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 22 62 1 0 0 0 0 23 63 1 0 0 0 0 23 64 1 0 0 0 0 23 65 1 0 0 0 0 24 26 1 0 0 0 0 24 66 1 0 0 0 0 24 67 1 0 0 0 0 25 26 1 0 0 0 0 25 68 1 0 0 0 0 25 69 1 0 0 0 0 26 70 1 0 0 0 0 27 71 1 0 0 0 0 27 72 1 0 0 0 0 27 73 1 0 0 0 0 28 29 2 0 0 0 0 28 74 1 0 0 0 0 29 31 1 0 0 0 0 29 75 1 0 0 0 0 30 32 1 0 0 0 0 30 76 1 0 0 0 0 31 33 1 0 0 0 0 31 34 1 0 0 0 0 31 77 1 0 0 0 0 32 35 1 0 0 0 0 32 78 1 0 0 0 0 33 38 1 0 0 0 0 33 39 1 0 0 0 0 33 79 1 0 0 0 0 34 40 1 0 0 0 0 34 80 1 0 0 0 0 34 81 1 0 0 0 0 35 37 1 0 0 0 0 35 82 1 0 0 0 0 36 37 1 0 0 0 0 36 41 1 0 0 0 0 36 83 1 0 0 0 0 37 84 1 0 0 0 0 38 85 1 0 0 0 0 38 86 1 0 0 0 0 38 87 1 0 0 0 0 39 88 1 0 0 0 0 39 89 1 0 0 0 0 39 90 1 0 0 0 0 40 91 1 0 0 0 0 40 92 1 0 0 0 0 40 93 1 0 0 0 0 41 95 1 0 0 0 0 41 96 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6602508 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 10 11 8 24 23 9 15 17 25 20 19 14 13 26 5 4 12 21 16 6 3 7 22 18 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 29 1 -0.56 13 0.14 17 0.14 19 -0.28 2 -0.56 20 0.14 22 -0.29 24 0.14 26 0.28 28 -0.29 29 -0.29 3 -0.68 30 0.56 31 0.14 32 0.28 35 0.28 36 0.28 37 0.28 4 -0.68 41 0.28 5 -0.68 6 -0.68 62 0.15 74 0.15 75 0.15 94 0.4 97 0.4 98 0.4 99 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 19 1 1 acceptor 1 2 acceptor 1 27 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 40 hydrophobe 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 3 33 38 39 hydrophobe 4 29 31 33 34 hydrophobe 5 7 8 11 14 16 rings 6 13 19 21 24 25 26 rings 6 2 30 32 35 36 37 rings 6 7 8 9 10 12 15 rings 6 9 10 13 17 19 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 41 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 14 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0064BF0C00000001 > <PUBCHEM_MMFF94_ENERGY> 120.8596 > <PUBCHEM_FEATURE_SELFOVERLAP> 96.856 > <PUBCHEM_SHAPE_FINGERPRINT> 10076449 9 12247678258556440571 10533779 47 17917718968118200790 10580692 12 18335706014562283310 11135926 11 18114174203451938823 11409948 35 13479399557685694048 11456790 92 17704075096517073553 11534866 41 18334012762588102778 12089408 11 18113907087025242989 12498461 61 18259701198722606323 12758862 56 17822015345738073833 12838862 33 18261103076865119885 13383668 251 18334008432284297077 13383668 362 18269273645748645840 13740195 50 18060418028298587595 13811026 1 18408047316538078443 15131766 46 16986288721462005704 15198563 99 12107777476811952262 15247644 1 16081090368171419042 15392192 104 18409173242699664860 15840311 113 17489872631351936292 16728433 110 17847061082715948857 16728433 281 9798876747452624219 17686467 74 18060702780436033609 19315958 150 16917354718390736774 20105231 36 18187367585445457546 20156587 128 10591774190724810640 21130935 74 18268714913353044751 21792934 111 18411699885317451716 21895431 317 17894907408370834699 23569917 315 17895207640203105803 24893992 56 17749396987937293155 335352 9 18041008349037703078 3383291 50 18186522111947057650 4353968 344 17894344468140867477 437795 160 18410854404315430003 44389302 135 18335420128063991970 4625314 4 10953747715627267857 474113 269 16081076078878449976 4874694 18 18410013218387088823 59682541 35 18343864428566542104 6081469 158 16008748017759690895 9962374 69 17967817179690799916 > <PUBCHEM_SHAPE_MULTIPOLES> 808.54 38.53 2.49 1.82 2.97 0.22 0.38 12.15 16.67 3.07 0.23 -4.22 -0.49 2.1 > <PUBCHEM_SHAPE_SELFOVERLAP> 1679.344 > <PUBCHEM_SHAPE_VOLUME> 458.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM028468: Stigmasteryl glucoside
