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Showing structure for BMDB0096206 (Sinapinic acid-O-glucuronide isomer)
124202107 -OEChem-10201915513D 48 49 0 1 0 0 0 0 0999 V2000 -3.3698 0.5701 0.4014 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8146 -2.5604 -0.6444 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9477 0.0739 -0.1729 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1403 -2.2975 -1.8492 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4772 -0.5449 -0.3840 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3191 2.2645 1.2713 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2839 2.0457 2.2742 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8511 1.5304 -1.1832 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6028 1.3615 -1.2796 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0787 -2.0338 1.7344 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1599 -0.6888 0.4967 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1164 -1.3324 -0.8569 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6200 -0.3187 0.1709 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.6126 -1.5692 -0.7161 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7325 0.9195 0.1875 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8484 -0.2470 -0.6435 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0521 1.7911 1.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5899 0.4382 -0.7041 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7666 -0.0495 -0.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8269 0.7402 -0.5892 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2236 0.3653 -0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5002 -0.6682 0.5892 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2691 1.0447 -0.9311 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5911 0.6905 -0.6617 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8222 -1.0226 0.8585 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8676 -0.3430 0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1136 2.5168 -0.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9531 -2.6763 2.3299 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3666 -1.0128 -1.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6667 -0.7809 1.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4010 -2.1843 0.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8201 1.5255 -0.7228 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9295 0.2799 -1.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5954 -2.8825 0.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9208 0.4930 -1.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3176 -1.7667 -2.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5491 2.8385 2.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8403 -1.0553 0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6911 1.7309 -1.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6714 -1.1593 1.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0645 1.8511 -1.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1570 -1.4208 1.1377 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3298 3.2729 -0.5063 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5205 2.2508 0.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9185 2.9343 -1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3429 -3.4581 2.9905 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3810 -1.9874 2.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3297 -3.1781 1.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 12 1 0 0 0 0 2 34 1 0 0 0 0 3 13 1 0 0 0 0 3 35 1 0 0 0 0 4 14 1 0 0 0 0 4 36 1 0 0 0 0 5 16 1 0 0 0 0 5 18 1 0 0 0 0 6 17 1 0 0 0 0 6 37 1 0 0 0 0 7 17 2 0 0 0 0 8 18 2 0 0 0 0 9 24 1 0 0 0 0 9 27 1 0 0 0 0 10 25 1 0 0 0 0 10 28 1 0 0 0 0 11 26 1 0 0 0 0 11 42 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 29 1 0 0 0 0 13 15 1 0 0 0 0 13 30 1 0 0 0 0 14 16 1 0 0 0 0 14 31 1 0 0 0 0 15 17 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 38 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 23 41 1 0 0 0 0 24 26 1 0 0 0 0 25 26 2 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 124202107 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 43 24 8 20 45 5 10 33 38 2 21 14 40 23 4 22 17 25 6 32 27 46 15 36 37 28 42 29 19 35 3 31 26 47 48 34 39 30 11 12 7 44 41 9 16 18 13 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 37 1 -0.56 10 -0.36 11 -0.53 12 0.28 13 0.28 14 0.28 15 0.34 16 0.56 17 0.66 18 0.71 19 -0.14 2 -0.68 20 -0.18 21 0.03 22 -0.15 23 -0.15 24 0.08 25 0.08 26 0.08 27 0.28 28 0.28 3 -0.68 34 0.4 35 0.4 36 0.4 37 0.5 38 0.15 39 0.15 4 -0.68 40 0.15 41 0.15 42 0.45 5 -0.43 6 -0.65 7 -0.57 8 -0.57 9 -0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 16 1 1 acceptor 1 10 acceptor 1 11 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 6 7 17 anion 6 1 12 13 14 15 16 rings 6 21 22 23 24 25 26 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 28 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 5 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 3 > <PUBCHEM_CONFORMER_ID> 07672C7B00000001 > <PUBCHEM_MMFF94_ENERGY> 92.0048 > <PUBCHEM_FEATURE_SELFOVERLAP> 81.291 > <PUBCHEM_SHAPE_FINGERPRINT> 10299344 5 18408886243762125310 10319926 262 17703502268476234195 10595046 47 18261107482974109844 10763959 59 14333127460247910450 10912923 1 18410011039498271882 11315181 36 18411984698037191277 11524674 6 16153715332127233665 11991303 11 14979670043723317684 12236239 1 18410576197418395860 12516196 113 18186517730684575292 12596602 18 18272369789320387120 12730499 353 17240768368179721242 13533116 47 18113613474518341970 14251764 18 18411139147313937789 15183329 4 18411698785710196557 15250474 111 18336815472617600094 15419008 47 15841552967945799250 15461852 350 17346595297101409301 15537594 2 18259984855822004990 1577012 14 18411984646065047329 15799311 1 17967259688799632194 17844677 252 17917712456288130737 19377110 9 18333724715820233936 19489759 90 17489587862034653783 20554085 129 17416957328244754091 21033648 29 16128647531406161427 21267235 1 18113616743410518782 21315763 178 18333448755428271212 21623969 137 16877666746964515154 21792961 116 15051468085557771940 220451 1 18335140890695851942 22061861 79 16370999685514850682 23081809 10 18409446998971304166 23516275 137 18269859557183651666 23522609 53 18264230095997844972 23559900 14 17560799982722205521 314194 84 17894349973439601100 3663271 9 18410293618434565210 394071 54 17530970215603273228 397830 11 14780408888847931652 4073 2 17822296841936186082 445580 37 17846509135561573221 5104073 3 18412258458498141272 513202 73 17459745926619120557 5758199 1 18188211009426377900 > <PUBCHEM_SHAPE_MULTIPOLES> 511.66 21.91 2.51 1.59 4.39 0.61 -0.71 -3.21 -2.28 0.57 -0.75 -0.78 0.29 -5.54 > <PUBCHEM_SHAPE_SELFOVERLAP> 1077.772 > <PUBCHEM_SHAPE_VOLUME> 285.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0096206 (Sinapinic acid-O-glucuronide isomer)
