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Quantitative metabolomics services for biomarker discovery and validation.
Specializing in ready to use metabolomics kits.
Your source for quantitative metabolomics technologies and bioinformatics.
Showing structure for FDB001858 (Oryzalexin C)
176495 -OEChem-10012102173D 50 52 0 1 0 0 0 0 0999 V2000 -4.8151 0.7947 1.0881 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1052 -3.0072 -0.0150 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8445 0.7217 -0.2359 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6030 -0.6028 0.1517 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5996 0.6142 0.4001 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1671 -0.6177 -0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5899 1.9250 0.3927 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9132 -1.8220 -0.4856 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3297 -0.6384 -0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4666 1.8797 0.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7317 0.9377 -1.7653 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0595 1.9832 0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7588 0.7223 0.4568 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5579 -1.9119 -0.1403 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9168 1.6358 0.6247 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5795 0.4976 -0.1857 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6837 -0.8878 -1.4294 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7534 -1.7286 0.9028 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6436 -0.6876 -0.3115 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9545 0.9761 -1.5987 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8497 0.0920 0.5226 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9169 -0.8758 1.4432 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4409 -0.7013 1.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4671 0.5096 1.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1216 2.8694 0.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5084 1.8709 1.4868 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0007 -1.8217 -1.5766 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3743 -2.7454 -0.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0646 2.7006 0.8102 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4540 2.2223 -0.8333 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0902 0.1948 -2.2483 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6962 0.9047 -2.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3130 1.9222 -1.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2120 2.1240 -1.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5268 2.8342 0.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4869 2.5673 0.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9269 1.4028 1.6992 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3049 -1.8326 -1.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7793 -0.9549 -1.4342 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4377 -0.0914 -2.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4228 -2.7262 0.5987 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4643 -1.5775 1.9493 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8498 -1.7364 0.8729 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0829 -1.6174 -0.6711 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4968 0.2010 -2.1552 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0684 1.2351 -2.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5966 1.8645 -1.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7541 0.6598 0.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8632 -1.0902 1.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0617 -1.4637 1.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 14 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 23 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 24 1 0 0 0 0 6 13 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 12 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 14 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 14 1 0 0 0 0 9 19 2 0 0 0 0 10 15 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 15 16 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 22 2 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 176495 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.57 12 0.06 13 0.45 14 0.49 16 0.28 19 -0.29 2 -0.57 21 -0.29 22 -0.3 44 0.15 48 0.15 49 0.15 5 0.14 50 0.15 6 0.06 8 0.06 9 -0.12 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 acceptor 1 22 hydrophobe 3 6 17 18 hydrophobe 6 3 4 5 8 9 14 rings 6 3 4 6 7 12 13 rings 6 5 9 10 15 16 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 22 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <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> 4 > <PUBCHEM_CONFORMER_ID> 0002B16F00000001 > <PUBCHEM_MMFF94_ENERGY> 72.6602 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.554 > <PUBCHEM_SHAPE_FINGERPRINT> 10062212 137 18410285917415953922 10759866 29 17968667124424007740 10863032 1 18271812259235780861 10967382 1 18340489967409649897 11132069 177 18411700950210202700 11578080 2 16952806151767664271 12035759 4 17986364850404805687 12236239 1 17894632556254298952 12403260 363 18341038709637590796 12403814 3 17967529060505385157 12592029 89 18410300176833997042 12633257 1 18413109471876618896 12788726 201 18059872670342002240 12839892 36 18336815416951551466 13140716 1 18267584787250708435 13221675 6 18413389838756905343 13224815 77 18260551142590222141 13583140 156 17313923312612140664 13675066 3 17489586779434058240 13760787 5 18113616806885494980 14178342 30 18268993077342480728 14223421 5 18410296865582970959 14787075 74 17916860356451861904 14790565 3 18339376260868241344 15196674 1 18412263969057317048 15209289 33 18341611542136641426 15209294 21 18059858333323702465 15309172 13 18411699902253993715 15536298 74 18201160932096245774 15788980 27 16732698354829030990 16752209 62 18340758312539389896 16945 1 18412825823751925351 17349148 13 18113338617421537558 17804303 29 18340492260753588793 1813 80 17240776046526283308 18186145 218 17988928881186819672 19050596 39 18410575076083843384 19591789 44 18412265059937020030 19784866 9 18339079294070393482 200 152 18272355499842808949 20028762 73 17914614101478821479 20281475 54 18113617914934303168 21267235 1 18340494446965756471 21421861 104 17898571964809138522 21501502 16 18338793391056259743 21524375 3 18335697247959395886 2334 1 17763741392015079439 23366157 5 17970355815001989450 23402539 116 18201429286079482596 23493267 7 17458609121621417041 23559900 14 18131360713382930364 2748010 2 18196936556613619654 296302 2 17530971314444649821 3286 77 18337101354472855876 3323516 105 18201733820635404974 335352 9 18340488867755526196 34934 24 18270114609414925217 350125 39 18408604777607691516 465052 167 17749399177684896337 5104073 3 18412262878051339136 59755656 215 18267587910251504566 633830 44 18130511910958217516 7364860 26 18198627622888225646 9709674 26 18342744013412428222 > <PUBCHEM_SHAPE_MULTIPOLES> 441.01 9.1 2.35 1.22 2.81 0.62 0.33 -0.31 -2 -0.52 -0.12 0.17 -0.09 -0.58 > <PUBCHEM_SHAPE_SELFOVERLAP> 932.933 > <PUBCHEM_SHAPE_VOLUME> 244.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB001858 (Oryzalexin C)
