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Quantitative metabolomics services for biomarker discovery and validation.
Specializing in ready to use metabolomics kits.
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Showing structure for FDB085372 (2-(3,4-dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one)
5282154 -OEChem-10081911423D 36 38 0 0 0 0 0 0 0999 V2000 -0.7366 -0.8761 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3395 2.6298 0.3716 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3092 -0.3523 -2.0807 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8085 1.7519 0.0263 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4327 2.8205 0.2502 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9741 -2.9714 -0.4301 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0664 -0.7641 2.6846 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5522 -0.8280 0.3482 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0348 0.2639 0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7403 0.4936 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0995 -0.7407 -0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4797 -0.0220 0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4581 1.5132 0.2443 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9265 1.7087 0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1336 0.5711 -0.0481 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2254 -0.0536 -0.9685 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1028 -0.2613 1.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8490 -1.9074 -0.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5928 -0.3245 -0.9222 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2403 -1.8343 -0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8811 -0.5974 -0.1996 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4704 -0.5320 1.4817 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2154 -0.5636 0.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8916 0.8760 -2.5121 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7468 0.1306 -1.9281 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5291 -0.2392 2.3596 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3520 -2.8722 -0.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9657 -0.5386 -0.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2468 3.4054 0.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1907 2.4910 0.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0175 -0.5812 2.6183 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9175 -2.7364 -0.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7613 -1.3167 1.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5967 1.2525 -1.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1140 1.6220 -2.7046 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4351 0.6895 -3.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 2 13 1 0 0 0 0 2 29 1 0 0 0 0 3 19 1 0 0 0 0 3 24 1 0 0 0 0 4 15 1 0 0 0 0 4 30 1 0 0 0 0 5 14 2 0 0 0 0 6 20 1 0 0 0 0 6 32 1 0 0 0 0 7 22 1 0 0 0 0 7 31 1 0 0 0 0 8 23 1 0 0 0 0 8 33 1 0 0 0 0 9 12 1 0 0 0 0 9 13 2 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 15 2 0 0 0 0 11 18 2 0 0 0 0 12 16 1 0 0 0 0 12 17 2 0 0 0 0 13 14 1 0 0 0 0 15 21 1 0 0 0 0 16 19 2 0 0 0 0 16 25 1 0 0 0 0 17 22 1 0 0 0 0 17 26 1 0 0 0 0 18 20 1 0 0 0 0 18 27 1 0 0 0 0 19 23 1 0 0 0 0 20 21 2 0 0 0 0 21 28 1 0 0 0 0 22 23 2 0 0 0 0 24 34 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5282154 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 6 2 4 5 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 33 1 -0.16 10 0.09 11 0.08 12 0.03 13 0.09 14 0.47 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.53 20 0.08 21 -0.15 22 0.08 23 0.08 24 0.28 25 0.15 26 0.15 27 0.15 28 0.15 29 0.45 3 -0.36 30 0.45 31 0.45 32 0.45 33 0.45 4 -0.53 5 -0.57 6 -0.53 7 -0.53 8 -0.53 9 0.05 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 donor 1 7 donor 1 8 donor 6 1 9 10 11 13 14 rings 6 10 11 15 18 20 21 rings 6 12 16 17 19 22 23 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> 435 > <PUBCHEM_CONFORMER_ID> 0050996A00000001 > <PUBCHEM_MMFF94_ENERGY> 83.7366 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.856 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 18128231434375813338 10369192 42 17058069259643663720 10912923 1 17967250905554179259 11370993 144 16343712014747985355 11552529 35 13613087071867293573 11796584 16 18056202359068773958 12236239 1 17967533441762163578 12390115 104 17771637754652581601 12553582 1 18410858789255590355 12616971 3 17530683173683879466 12788726 201 18335428924151375529 12969540 114 14056996148413008579 13140716 1 18341608265889283625 13675066 3 17489300914858255355 13760787 5 17168143433745500943 13782708 43 17489594424808454118 14251757 5 18337403741260514455 14386348 63 17632576037469657158 14790565 3 17837503955580356177 15961568 22 18340197618130601952 16752209 62 18409446972938074619 17138139 8 17751350901035207091 17349148 13 17822004281506375186 17804303 29 18343016705629197057 17844677 252 18272934950717820105 1813 80 18272370922711724325 18222031 100 18130506448171176151 18681886 176 18408604782266376446 200 152 16877939404141264600 20511986 3 18040426703249956124 20871999 31 18339372927930551543 21033648 144 16371014035332863726 21033648 29 16917055638453758227 21033650 10 18120399595760356212 21065201 7 18272931574968496610 21267235 1 18410576219368265275 22182313 1 17561076978195797452 2297311 6 18272094898016824887 23175994 123 16917071066424528857 23366157 5 17971750223221079045 23402539 116 18410849949732756407 23557571 272 18059853918292845160 23559900 14 18200878353471059390 2838139 119 16227716738343351429 3004659 81 18040428876493046538 314173 85 18131635603731482419 335352 9 18411976980371051869 3411729 13 18126555958912333680 34797466 226 17916880122234457524 474 4 16951143883998071812 495365 180 13551181204559562520 5104073 3 18342173423244704121 573450 72 18261665995962648331 602551 16 18342733014227932594 6034566 193 15144098791411684438 67856867 119 18260548970086350524 6823239 73 18131353020790736392 7471813 234 17385714756675735356 77492 1 17822293440342945968 9709674 26 18122903394216475931 > <PUBCHEM_SHAPE_MULTIPOLES> 446.95 11.96 2.24 1.57 1.86 0.57 -0.08 -3.99 -2.44 -3.45 0.03 3.66 -0.13 -1.53 > <PUBCHEM_SHAPE_SELFOVERLAP> 996.112 > <PUBCHEM_SHAPE_VOLUME> 237.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB085372 (2-(3,4-dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one)
