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Showing structure for CHEM023915: trans-p-Ferulyl alcohol 4-O-[6-(2-methyl-3-hydroxypropionyl)] glucopyranoside
101260573 -OEChem-10012102103D 58 59 0 1 0 0 0 0 0999 V2000 1.8652 0.1465 0.1452 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0760 -1.5014 -0.4774 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8334 1.2026 0.2082 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1956 2.3807 0.0792 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8026 3.1148 -0.7407 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9583 -2.4283 -0.1762 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6091 2.0609 2.1733 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9337 -4.4332 0.9641 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9147 -2.5776 1.6414 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8248 -0.8111 -0.2982 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1908 -0.5334 0.0796 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5918 0.8586 -0.4088 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7550 -0.8622 -0.3363 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5348 1.9000 -0.0407 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1320 1.4270 -0.4217 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2920 -2.1968 0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1260 2.1304 -0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3847 -3.5967 0.2584 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0298 -3.7215 -0.2854 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0288 1.9706 0.8804 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5680 2.0356 -1.4903 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8790 -2.5569 0.2190 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9925 -3.7557 -1.8110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3738 1.7160 0.6119 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9129 1.7807 -1.7588 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8158 1.6210 -0.7077 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2184 1.3557 -0.9869 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5955 1.8852 3.1884 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1091 0.8150 -0.1247 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5477 0.5738 -0.4529 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2943 -0.5850 1.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7787 0.8548 -1.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6630 -0.9149 -1.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5828 2.1344 1.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0482 1.3747 -1.5152 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3159 -2.1603 1.3352 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9334 -3.0128 -0.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9814 -1.4735 -1.4449 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6953 1.2314 1.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7646 2.9282 -1.6943 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4365 -4.6657 0.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1146 2.1756 -2.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4794 -1.5882 -0.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9067 -2.6446 -0.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6320 -2.8108 -2.2323 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3276 -4.5506 -2.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9923 -3.9438 -2.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0998 1.6159 1.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2396 1.7127 -2.7937 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5612 1.6216 -1.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4601 -1.8233 1.9231 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3558 2.6730 3.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0298 0.8798 3.1615 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0843 1.9817 4.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8126 0.5090 0.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1846 1.1376 0.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7915 0.8658 -1.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7683 -0.9373 -0.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 15 1 0 0 0 0 2 11 1 0 0 0 0 2 38 1 0 0 0 0 3 12 1 0 0 0 0 3 39 1 0 0 0 0 4 15 1 0 0 0 0 4 17 1 0 0 0 0 5 14 1 0 0 0 0 5 40 1 0 0 0 0 6 16 1 0 0 0 0 6 18 1 0 0 0 0 7 20 1 0 0 0 0 7 28 1 0 0 0 0 8 18 2 0 0 0 0 9 22 1 0 0 0 0 9 51 1 0 0 0 0 10 30 1 0 0 0 0 10 58 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 13 16 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 19 41 1 0 0 0 0 20 24 1 0 0 0 0 21 25 2 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 26 2 0 0 0 0 24 48 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 27 29 2 0 0 0 0 27 50 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 101260573 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 74 93 35 51 31 49 18 12 52 76 19 78 54 84 67 56 45 15 28 44 34 68 90 4 89 20 73 50 13 77 80 83 29 96 14 86 41 64 87 9 91 60 70 48 82 85 94 47 23 59 38 36 5 88 46 30 65 16 62 79 66 8 27 81 24 63 61 10 95 71 92 21 72 39 7 40 11 26 53 25 42 55 75 43 58 33 2 6 32 57 37 22 69 3 17 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 39 1 -0.56 10 -0.68 11 0.28 12 0.28 13 0.28 14 0.28 15 0.56 16 0.28 17 0.08 18 0.66 19 0.06 2 -0.68 20 0.08 21 -0.15 22 0.28 24 -0.15 25 -0.15 26 0.03 27 -0.18 28 0.28 29 -0.29 3 -0.68 30 0.42 38 0.4 39 0.4 4 -0.36 40 0.4 42 0.15 48 0.15 49 0.15 5 -0.68 50 0.15 51 0.4 55 0.15 58 0.4 6 -0.43 7 -0.36 8 -0.57 9 -0.68 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 17 1 1 acceptor 1 10 acceptor 1 10 donor 1 2 acceptor 1 2 donor 1 23 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 5 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 1 9 donor 6 1 11 12 13 14 15 rings 6 17 20 21 24 25 26 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 30 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 5 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 2 > <PUBCHEM_CONFORMER_ID> 06091D1D00000001 > <PUBCHEM_MMFF94_ENERGY> 89.1193 > <PUBCHEM_FEATURE_SELFOVERLAP> 86.34 > <PUBCHEM_SHAPE_FINGERPRINT> 1100329 8 18411694396570209006 11135609 187 18410571756581110577 11578080 2 17344046723246848474 12156800 1 17908102759406144978 12422481 6 18045252502913039819 12539773 59 16620647971104072861 12596599 1 17122263867541024679 13402501 40 18334577940990551719 1361 2 18334576836904622173 14028597 1 17845669066714548425 14674994 50 17986677167362255487 14787075 74 18202278104909104885 14932702 115 18053675951192508440 17138139 8 17915154992668932319 19930381 70 17975129842685876077 20028762 73 18200029534773968694 21133410 90 17344636070412526419 21197605 99 18337676416577313711 21344244 181 18060149708501224558 338550 245 18261677098706147557 4340502 62 18413102887713268780 6287921 2 17339565891099156307 > <PUBCHEM_SHAPE_MULTIPOLES> 558.69 10.75 5.28 1.65 6 6.46 1.1 -3.43 -2.14 -0.96 0.12 1.26 -0.73 -0.42 > <PUBCHEM_SHAPE_SELFOVERLAP> 1151.249 > <PUBCHEM_SHAPE_VOLUME> 318.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM023915: trans-p-Ferulyl alcohol 4-O-[6-(2-methyl-3-hydroxypropionyl)] glucopyranoside
