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Showing structure for CHEM042926: collodion
720072 -OEChem-10101914493D 41 44 0 0 0 0 0 0 0999 V2000 0.2415 -1.2913 0.0532 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.6677 -0.2819 0.0704 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7218 0.6988 0.2653 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6061 0.6740 0.4108 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3864 0.0514 0.2474 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0728 -1.4830 -0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2412 -2.3256 -0.0255 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0640 -0.0036 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0296 2.0240 0.1841 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9258 -3.6112 0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5026 -2.0185 -0.5141 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9750 -1.0406 -0.1820 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5202 1.3059 0.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8937 -4.6127 0.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4705 -3.0202 -0.5904 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3109 2.3998 0.5472 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1468 2.9203 -0.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1659 -4.3172 -0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3421 -0.7682 -0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8874 1.5782 0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7983 0.5411 -0.0806 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7228 3.7141 0.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5588 4.2346 -0.6127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8468 4.6315 -0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5634 -2.4265 -0.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4026 0.1308 0.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0535 -3.8592 0.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7608 -1.0471 -0.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6592 -2.0710 -0.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8344 2.1333 0.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6577 -5.6221 0.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4558 -2.7949 -0.9879 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0018 1.6941 0.9998 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1492 2.6622 -0.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9185 -5.0978 -0.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0517 -1.5753 -0.3887 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2432 2.5977 0.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8627 0.7532 -0.1195 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7258 4.0231 0.6067 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8800 4.9478 -1.0715 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1681 5.6544 -0.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 1 7 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 3 5 2 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 26 1 0 0 0 0 6 25 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 16 2 0 0 0 0 9 17 1 0 0 0 0 10 14 1 0 0 0 0 10 27 1 0 0 0 0 11 15 2 0 0 0 0 11 28 1 0 0 0 0 12 19 1 0 0 0 0 12 29 1 0 0 0 0 13 20 2 0 0 0 0 13 30 1 0 0 0 0 14 18 2 0 0 0 0 14 31 1 0 0 0 0 15 18 1 0 0 0 0 15 32 1 0 0 0 0 16 22 1 0 0 0 0 16 33 1 0 0 0 0 17 23 2 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 21 2 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 24 2 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 M CHG 1 1 1 M END > <PUBCHEM_COMPOUND_CID> 720072 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 4 8 2 3 7 6 9 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 41 1 -0.64 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.33 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.15 26 0.4 27 0.15 28 0.15 29 0.15 3 -0.26 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.6 40 0.15 41 0.15 5 0.75 6 0.65 7 0.39 8 0.39 9 0.1 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 4 donor 4 1 3 4 5 cation 5 1 2 3 5 6 rings 6 7 10 11 14 15 18 rings 6 8 12 13 19 20 21 rings 6 9 16 17 22 23 24 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <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> 2 > <PUBCHEM_CONFORMER_ID> 000AFCC800000001 > <PUBCHEM_MMFF94_ENERGY> 83.9163 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.448 > <PUBCHEM_SHAPE_FINGERPRINT> 10050765 1 18411136927802048837 10411042 1 18050567339704980667 11045515 52 17977389330385376867 11056379 131 17187292266510542374 12107183 9 18119793962765566616 12160290 23 17038067063541369651 12173636 292 17763458817516302124 12788726 201 17396707479923833114 13009979 54 17773603698268609553 13540713 5 18131632271517388137 13590594 115 17977958877778337057 138480 1 18338517413463556148 13955234 65 18410580591243851435 14251757 5 17326048452065684805 14790565 3 17978511158969444209 15042514 8 17040641059149112650 15230672 131 18119817057210684540 15439362 3 18410856576915149957 15664445 248 18128550266619718942 15705408 1 18410575071830945452 15775530 1 17897753034836881371 15927050 60 18197217164656172774 16087824 20 17402053293217190985 16988056 13 18263352595345030309 17492 89 18411417302951257283 17980427 26 18341043107557528356 18681886 176 18268988687675582842 18785283 64 18408320007926639954 19319366 153 18199746019861280781 20286276 3 18410860950030510475 21033648 144 17825371132292792989 21033648 29 17910952762001858857 21049683 271 18189915144146444006 21133410 127 18040713688823917021 21307412 95 17910988986810763180 221490 88 18409174290324155195 23366157 5 18335419058521598147 23559900 14 18337947892832657851 23566358 27 18412821404700258415 23929065 36 17399778416522814162 244849 19 17969244316510108441 24771293 8 18200297837302085026 283562 15 17765150966486656891 3091708 16 9256302960078862858 3103668 31 17327180944884847341 4017518 198 18058452170670602500 4409770 3 17328578939148011655 474 4 18338232777712935473 532947 4 18412270557964287142 5385378 56 18412832403821528545 6058803 2 18201998816550451207 6371380 46 18198344147253677664 6443956 14 18337675209300561196 7164475 11 17545045896921335966 77188 2 18122624951085911918 79837 15 17905326582460670386 9709674 26 18408604769271159659 9981440 41 18121216743147346497 > <PUBCHEM_SHAPE_MULTIPOLES> 473.98 9.48 7.27 0.7 16.57 0.09 0.02 2.23 0.35 -13.36 0.38 -0.19 0.04 0.23 > <PUBCHEM_SHAPE_SELFOVERLAP> 1049.255 > <PUBCHEM_SHAPE_VOLUME> 253 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM042926: collodion