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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM030791: 5-Hydroxy-3-(4-hydroxybenzyl)-7,8-dimethoxy-4-chromanone
21627906 -OEChem-09042108163D 42 44 0 1 0 0 0 0 0999 V2000 -0.6353 -1.2972 0.1650 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0803 2.7681 0.2822 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0934 -2.3706 -0.1445 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6401 3.1281 0.0840 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3290 -0.7542 -0.3175 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9010 -1.3694 -0.9744 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9340 0.5738 0.1696 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1730 1.1418 0.8500 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4898 -0.7230 0.8375 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2243 1.5525 0.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5728 0.9538 0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6996 -0.4377 0.0826 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4313 0.4734 0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7055 1.7679 0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9600 -1.0146 -0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0916 -0.2032 -0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9650 1.1846 -0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9131 -0.6630 1.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1157 0.9906 -0.7349 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0792 -1.2821 0.5648 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2818 0.3715 -1.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7635 -0.7648 -0.5351 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2998 -3.0582 1.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7858 -0.9681 -1.6513 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1192 0.3974 -0.8991 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2726 2.2186 0.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0981 1.0569 1.9424 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2785 -1.4785 0.7925 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2374 -0.5798 1.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8500 1.8130 -0.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3974 -1.0715 1.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7491 1.8739 -1.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4508 -2.1658 1.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8053 0.7838 -2.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7293 3.4209 0.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3758 -4.1278 0.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2303 -2.7299 1.5605 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4565 -2.8968 1.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8573 -0.0175 -2.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1165 -1.6517 -2.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7807 -1.4192 -1.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2417 -0.8794 -1.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 12 1 0 0 0 0 2 10 2 0 0 0 0 3 15 1 0 0 0 0 3 23 1 0 0 0 0 4 14 1 0 0 0 0 4 35 1 0 0 0 0 5 16 1 0 0 0 0 5 24 1 0 0 0 0 6 22 1 0 0 0 0 6 42 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 25 1 0 0 0 0 8 13 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 15 1 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 17 2 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 17 30 1 0 0 0 0 18 20 1 0 0 0 0 18 31 1 0 0 0 0 19 21 2 0 0 0 0 19 32 1 0 0 0 0 20 22 2 0 0 0 0 20 33 1 0 0 0 0 21 22 1 0 0 0 0 21 34 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 21627906 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 8 3 9 10 11 5 6 13 2 7 4 12 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 -0.36 10 0.42 11 0.09 12 0.08 13 -0.14 14 0.08 15 0.08 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.08 23 0.28 24 0.28 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.45 4 -0.53 42 0.45 5 -0.36 6 -0.53 7 0.06 8 0.14 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 donor 6 1 7 9 10 11 12 rings 6 11 12 14 15 16 17 rings 6 13 18 19 20 21 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 14 > <PUBCHEM_CONFORMER_ID> 014A040200000001 > <PUBCHEM_MMFF94_ENERGY> 91.7973 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.713 > <PUBCHEM_SHAPE_FINGERPRINT> 10369192 42 17627206182296004168 10595046 47 18333736836386618308 10616163 171 18410013221685024002 10906281 52 18339653265516446879 11524674 6 16415758626475423599 12011746 2 18409719673976724367 12107183 9 17613148573434729490 12236239 1 17894632530816700564 12760667 363 18272090508839849187 12788726 201 18335695001522176107 12954195 1 18270962345511920673 12969540 114 14490191635276345224 13140716 1 18266462199523293417 13167823 11 18334296457487015058 13288520 33 18343301466250588245 13782708 43 17417805188542594031 13862211 1 18342450465688570399 14251757 5 18334575746003579771 14347332 77 18342451513254291861 14790565 3 17333378900251523201 14931854 50 18261659429633120071 15042514 8 18337114561755611267 15183329 4 18113620058851101134 15196674 1 18411134740619664712 15250474 111 18187918444359085546 16752209 62 18410286995864013778 17804303 29 18342454854839490793 17844677 252 18272374170219151624 18222031 100 18131629023562211352 18681886 176 18412262831872022544 18927931 339 18411426115617292495 21065201 7 18411973659765486592 21236236 1 18341895165093210145 21267235 1 18410295839618530723 21279426 13 18336814377906549461 21307412 95 18412542141647795951 21424621 283 12902092130405675071 21637258 2 16558459872910500365 221357 26 18413103970202932000 2215653 11 18340761624075473223 2297311 6 18341898480364617049 23175994 123 16988841678942326264 23402539 116 18343576331288565221 23522609 53 18127160599818131761 23557571 272 18272939284550811572 23559900 14 18338510970939181600 25147074 1 18117267073910128785 3004659 81 18333449838097581174 335352 9 18411134728404591509 4058900 60 17605260789176921435 4214541 1 18410575050704617992 44062 13 18342458149174332742 465052 167 18060423551304751174 5104073 3 18342457054310873632 559249 180 18339075974087014522 59755656 215 18410571756164223223 86090 222 16486714510326505062 9709674 26 18341336591511035830 > <PUBCHEM_SHAPE_MULTIPOLES> 458.69 14.12 2.61 1.04 12.07 0.23 -0.19 -6.19 -5.4 -2.64 0.52 0.2 -0.28 -0.04 > <PUBCHEM_SHAPE_SELFOVERLAP> 999.54 > <PUBCHEM_SHAPE_VOLUME> 248.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM030791: 5-Hydroxy-3-(4-hydroxybenzyl)-7,8-dimethoxy-4-chromanone
