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Showing structure for FDB093656 (5-(3',4',5'-Trihydroxyphenyl)-γ-valerolactone 3'-glucuronide)
124202080 -OEChem-10201915523D 48 50 0 1 0 0 0 0 0999 V2000 1.4579 1.0102 -0.3845 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3385 -1.2916 0.1589 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3271 -0.2317 -1.1299 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0589 -1.8829 -1.9447 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7206 1.2926 1.2699 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0692 1.5023 -0.5488 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9062 3.2023 1.9422 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2988 3.4455 0.3443 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6168 -3.9520 -0.1398 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3788 3.4676 -1.6921 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0188 -4.7138 0.2420 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0603 -0.2376 -0.4705 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9572 -0.5401 -1.4837 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8462 1.1440 0.1521 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5742 -0.3291 -0.8673 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4086 1.3216 0.6317 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9347 0.5129 0.0248 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2752 -0.1049 1.2431 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2042 1.2675 0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1225 2.7580 0.9294 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2471 -1.1215 0.8776 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2759 2.2719 -0.7751 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0410 -1.6849 0.3441 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9207 -0.7343 0.6861 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8253 2.5200 -1.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6116 -2.4593 0.7267 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3236 -3.0228 0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6499 -3.4100 0.3844 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1172 -1.0192 0.2957 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0815 0.1175 -2.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1144 1.9252 -0.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8280 -0.4594 -1.6628 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1853 0.7418 1.5356 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1317 -0.2435 -0.7464 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0336 -0.5857 1.8750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8123 0.6720 1.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1075 1.7990 1.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0848 0.6218 0.4101 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7790 3.1896 -0.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7517 1.8524 -1.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2975 0.4342 -1.8379 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3444 -2.0281 -2.5882 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4979 0.6046 1.9200 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6454 0.3071 0.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6462 -2.7601 0.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7344 4.1450 2.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1824 -4.8205 -0.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9730 -4.7940 0.4124 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 15 1 0 0 0 0 2 23 1 0 0 0 0 3 12 1 0 0 0 0 3 41 1 0 0 0 0 4 13 1 0 0 0 0 4 42 1 0 0 0 0 5 14 1 0 0 0 0 5 43 1 0 0 0 0 6 17 1 0 0 0 0 6 25 1 0 0 0 0 7 20 1 0 0 0 0 7 46 1 0 0 0 0 8 20 2 0 0 0 0 9 27 1 0 0 0 0 9 47 1 0 0 0 0 10 25 2 0 0 0 0 11 28 1 0 0 0 0 11 48 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 32 1 0 0 0 0 16 20 1 0 0 0 0 16 33 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 34 1 0 0 0 0 18 21 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 22 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 21 24 1 0 0 0 0 21 26 2 0 0 0 0 22 25 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 23 27 1 0 0 0 0 24 44 1 0 0 0 0 26 28 1 0 0 0 0 26 45 1 0 0 0 0 27 28 2 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 124202080 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 38 113 14 64 132 89 63 128 134 126 144 109 87 25 102 34 142 107 154 29 104 76 119 101 91 141 78 72 51 3 81 48 90 6 71 77 10 37 92 27 19 130 59 139 125 7 17 86 143 69 155 68 153 157 115 123 147 5 79 151 73 47 45 156 11 84 22 158 66 111 152 53 108 145 146 88 106 35 60 58 122 93 110 20 8 116 43 129 99 135 150 70 33 65 32 9 13 117 83 2 94 75 133 140 159 42 121 95 112 120 105 18 41 118 16 138 148 28 82 23 61 124 54 62 56 136 98 31 50 96 24 67 57 52 4 131 137 55 103 44 39 15 85 127 100 46 149 80 74 97 40 36 30 49 26 114 21 12 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 35 1 -0.56 10 -0.57 11 -0.53 12 0.28 13 0.28 14 0.28 15 0.56 16 0.34 17 0.28 18 0.14 2 -0.36 20 0.66 21 -0.14 22 0.06 23 0.08 24 -0.15 25 0.66 26 -0.15 27 0.08 28 0.08 3 -0.68 4 -0.68 41 0.4 42 0.4 43 0.4 44 0.15 45 0.15 46 0.5 47 0.45 48 0.45 5 -0.68 6 -0.43 7 -0.65 8 -0.57 9 -0.53 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 17 1 1 acceptor 1 10 acceptor 1 11 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 7 acceptor 1 8 acceptor 1 9 donor 3 7 8 20 anion 5 6 17 19 22 25 rings 6 1 12 13 14 15 16 rings 6 21 23 24 26 27 28 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 28 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 36 > <PUBCHEM_CONFORMER_ID> 07672C6000000001 > <PUBCHEM_MMFF94_ENERGY> 69.8475 > <PUBCHEM_FEATURE_SELFOVERLAP> 86.409 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 18263943072112667877 108634 29 18341056211835297484 12100795 323 18121777489582883349 12107183 9 18261938679790060282 12403259 226 18053108607434510098 12596602 18 15068921771021796601 12730499 353 18264217915981386803 12769317 202 18266454309251645257 13402501 40 18409449163530027845 13642711 20 18268422426422546573 14251757 17 18341336612711507585 14251764 38 18196082468128605085 14347329 18 18113913623591233076 14466204 15 18408598141671859234 14932701 244 18055613244063413503 15961568 22 17471574803001664988 20567600 299 17832973959067361045 21033648 29 18409728456647456585 23227448 37 18341050830373027199 23536364 44 17620493310623171518 23559900 14 18059306439259899874 3187 122 17616241929166786091 3298306 158 18337107848357659135 350125 39 18195544794099906035 3524813 1 18335423443857559997 4371632 12 15766936973553785592 469060 322 16835139007170242783 508706 21 18337669823179340031 5265222 85 18116172089700206846 7399639 24 17552074421615905560 7808743 9 18188219817623599972 9777508 108 18337949103565081203 9862522 239 18186234018235585927 > <PUBCHEM_SHAPE_MULTIPOLES> 511.66 10.02 5.19 1.38 1.32 2.73 -0.16 -7.69 -1.64 2.82 0.33 -0.68 -0.68 3.38 > <PUBCHEM_SHAPE_SELFOVERLAP> 1097.726 > <PUBCHEM_SHAPE_VOLUME> 280.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB093656 (5-(3',4',5'-Trihydroxyphenyl)-γ-valerolactone 3'-glucuronide)
