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Showing structure for CHEM028985: Gibberellin A58
24898872 -OEChem-09211914543D 32 34 0 0 0 0 0 0 0999 V2000 2.9056 1.9312 -0.2239 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8051 -2.1026 0.3883 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9646 -0.5085 -0.8004 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9664 1.7556 -0.0105 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7316 -0.0999 -0.0792 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1131 -0.4694 -0.0213 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6727 1.2939 -0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8580 0.7094 0.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4767 -0.8257 -0.1380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5343 2.0009 -0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6916 -0.1327 -0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7175 1.2598 -0.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7992 -1.7020 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2562 0.7195 0.0815 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1973 -1.7079 0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9130 -0.5138 0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9297 -0.8981 -0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5223 2.2387 1.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9600 -2.9484 0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2269 2.7320 0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4359 -1.9111 -0.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5483 3.0863 -0.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2551 -2.6418 -0.0316 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8144 1.6493 0.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7288 -2.6556 0.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9986 -0.5400 0.1475 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4817 2.7228 0.8207 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7062 1.3297 1.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8971 2.9296 1.5975 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7064 -3.8644 0.9391 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7864 -2.4515 0.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2452 -3.2097 -0.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 18 1 0 0 0 0 2 17 1 0 0 0 0 2 19 1 0 0 0 0 3 17 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 2 0 0 0 0 6 8 1 0 0 0 0 6 13 2 0 0 0 0 7 10 2 0 0 0 0 8 14 2 0 0 0 0 9 11 1 0 0 0 0 9 21 1 0 0 0 0 10 12 1 0 0 0 0 10 22 1 0 0 0 0 11 12 2 0 0 0 0 11 17 1 0 0 0 0 13 15 1 0 0 0 0 13 23 1 0 0 0 0 14 16 1 0 0 0 0 14 24 1 0 0 0 0 15 16 2 0 0 0 0 15 25 1 0 0 0 0 16 26 1 0 0 0 0 18 27 1 0 0 0 0 18 28 1 0 0 0 0 18 29 1 0 0 0 0 19 30 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 24898872 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 -0.36 10 -0.15 11 0.09 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.63 18 0.28 19 0.28 2 -0.43 20 0.27 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 3 -0.57 4 0.03 7 -0.15 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 3 acceptor 1 4 cation 1 4 donor 5 4 5 6 7 8 rings 6 5 7 9 10 11 12 rings 6 6 8 13 14 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 19 > <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> 017BED3800000001 > <PUBCHEM_MMFF94_ENERGY> 60.0803 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.706 > <PUBCHEM_SHAPE_FINGERPRINT> 10616163 171 18268153243621774127 10967382 1 18338518658940677581 11132069 177 18336825402813505857 11405975 8 18412829053931309601 11578080 2 17532353297961825172 12107183 9 18053108311403403593 12553582 1 18338511924574921526 12633257 1 18199478670815689931 12839892 36 18122606508765180346 13140716 1 18341332184710949609 13296908 3 18409449210916397749 13533116 47 18342737442708291411 14178342 30 17838319032570958978 14790565 3 17905051700286055092 14866123 147 17620195325929240153 15042514 8 17689431586400766594 15196674 1 18411702114821501677 15219456 202 18411980299547548877 15352361 1 18337671889148936122 15442244 35 18339082592605282897 15536298 74 18342177799220311317 16945 1 18197221338709860253 17492 89 18409729590687868011 17804303 29 18339929190567145277 1813 80 17313104172344209269 18186145 218 17749383776385892063 200 152 18060415850829133967 20281475 54 18336550421389243588 20645477 70 18272092716221074079 20681651 13 17917153926452389995 21267235 1 18411149034413185543 21501502 16 18412270527567427425 221490 88 18335147517572303547 22182313 1 18188471523965834204 2255824 54 18334019423406274894 23366157 5 18114183047169012724 23463225 33 18411140225292511943 23557571 272 17458614627685530405 23559900 14 18410568470566462984 2748010 2 18410570690975189700 3004659 81 18041564620512599166 335352 9 18265896848498589237 33824 294 18338796831393460258 3421961 26 18410853240052381450 34934 24 18270676605653472333 3545911 37 18338800116980436941 4214541 1 18411139108859666061 4409770 3 17250043624305963180 5104073 3 18341619217902557275 633830 44 16805328790520699997 7364860 26 18341893000461023136 77779 3 18411422830056585389 8809292 202 18334020505775248971 9709674 26 18262802990002352419 > <PUBCHEM_SHAPE_MULTIPOLES> 368.42 8.97 2.73 0.71 3.28 0.62 0.04 3.2 0.67 -2.86 0.42 -0.34 -0.07 0.15 > <PUBCHEM_SHAPE_SELFOVERLAP> 819.94 > <PUBCHEM_SHAPE_VOLUME> 199.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM028985: Gibberellin A58
