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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM031120: 5,6-Dihydroxy-4',7,8-trimethoxyflavone
44258635 -OEChem-10231901193D 41 43 0 0 0 0 0 0 0999 V2000 0.1666 0.3138 -0.0756 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4756 2.4660 -0.1787 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2109 2.1570 -0.0510 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7101 -2.5643 0.2901 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3105 -0.3577 0.1813 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2671 -3.4838 0.2728 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4785 0.5321 -0.3153 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7436 -1.1750 0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1863 0.0971 -0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0143 1.2186 -0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0140 -0.7828 -0.0332 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1296 -1.3361 0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8473 -2.3399 0.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3992 1.0621 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9554 -0.2125 0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5994 -2.0542 0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4476 -0.4365 -0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2348 -0.9442 -1.1415 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0149 0.3972 0.8557 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5892 -0.6185 -1.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3694 0.7229 0.7861 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1566 0.2151 -0.2475 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1715 3.1542 1.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6430 2.5799 -1.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9934 1.3893 0.7026 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2823 -2.8954 0.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8100 -1.5917 -1.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4147 0.7993 1.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1972 -1.0162 -2.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7453 1.3748 1.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0373 -3.2615 0.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5143 -1.3058 0.2602 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0780 3.3097 1.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4314 2.5984 1.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7511 4.1302 0.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7856 2.8555 -1.9644 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2240 1.7921 -1.8319 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2813 3.4590 -1.2186 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0581 1.5364 0.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9235 0.9256 1.6925 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5223 2.3776 0.6728 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 10 1 0 0 0 0 2 23 1 0 0 0 0 3 14 1 0 0 0 0 3 24 1 0 0 0 0 4 12 1 0 0 0 0 4 31 1 0 0 0 0 5 15 1 0 0 0 0 5 32 1 0 0 0 0 6 13 2 0 0 0 0 7 22 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 8 13 1 0 0 0 0 9 10 2 0 0 0 0 10 14 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 15 2 0 0 0 0 16 26 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 27 1 0 0 0 0 19 21 2 0 0 0 0 19 28 1 0 0 0 0 20 22 2 0 0 0 0 20 29 1 0 0 0 0 21 22 1 0 0 0 0 21 30 1 0 0 0 0 23 33 1 0 0 0 0 23 34 1 0 0 0 0 23 35 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 44258635 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.16 10 0.08 11 0.05 12 0.08 13 0.47 14 0.08 15 0.08 16 -0.14 17 0.03 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 0.28 24 0.28 25 0.28 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.45 32 0.45 4 -0.53 5 -0.53 6 -0.57 7 -0.36 8 0.09 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 acceptor 1 7 acceptor 6 1 8 9 11 13 16 rings 6 17 18 19 20 21 22 rings 6 8 9 10 12 14 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 25 > <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> 8 > <PUBCHEM_CONFORMER_ID> 02A3554B00000001 > <PUBCHEM_MMFF94_ENERGY> 106.1275 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.793 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 18340189866046130578 10411042 1 17832708250805740179 10498660 4 18338516339632230257 10675989 125 17253701682533906869 11135609 187 18191860129690092293 11315181 36 17822291340320150950 11595378 159 17968084314389030440 12236239 1 17458623454338948338 12390115 104 18270412593929573217 12403259 118 17530975665399748653 12403259 415 18340212903385509846 12596602 18 17096090311311730504 12788726 201 18130504124541303936 12838862 33 18336813248367223109 13140716 1 17901955462910063115 13402501 40 18201437008583941128 14739800 52 18339063953180325160 14790565 3 17693383235649861697 15042514 8 18191874641978338579 15196674 1 18337391534963153623 16087824 20 18410009941617133919 17980427 23 17313394400559130533 18336668 15 18041281057833707980 200 152 15985109600236800266 20510252 161 18342179938140249419 20645477 56 18413110584473679882 20645477 70 16988295183789402742 21033648 29 18341321249729683840 21279426 13 18341055095265275782 21792961 116 17846228752872482796 21859007 373 17317030356837175268 22122407 14 15719404914197016005 2297311 6 18341624745219556798 23402539 116 18412259575337616862 23557571 272 18341899631874677910 23559900 14 18270685264608390502 283562 15 18340770347634002009 2916195 48 18413385454201990016 335352 9 18410572933892123479 3545911 37 18342741827790616710 4028521 119 18341331106663329309 4073 2 18115029723342841018 445580 37 18336560395363868292 469060 322 18189358860462333801 5104073 3 18262243196633525539 5486654 2 18411699872553368941 6327066 14 18115860816040430149 7808743 9 18335698325927433656 9981440 41 18187370900157904067 > <PUBCHEM_SHAPE_MULTIPOLES> 473.4 13.06 3.12 0.93 16.54 0.02 0.15 -5.75 0.81 -3.83 -0.32 0.39 -0.28 1.5 > <PUBCHEM_SHAPE_SELFOVERLAP> 1041.024 > <PUBCHEM_SHAPE_VOLUME> 255.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM031120: 5,6-Dihydroxy-4',7,8-trimethoxyflavone
