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Showing structure for CHEM033234: Delphinidin 3-(6''-malonylglucoside) 5-glucoside
11972332 -OEChem-03242312383D 83 87 0 1 0 0 0 0 0999 V2000 -1.8032 1.0259 -0.2099 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7377 0.4161 0.7148 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3339 0.0937 -1.7642 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6524 -0.8234 -1.2602 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4112 4.4707 0.8747 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2536 4.7913 -1.7546 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7214 2.6687 -2.2779 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3844 3.0930 -0.9271 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0557 2.9723 1.9423 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0457 0.4194 -2.1177 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4138 1.6166 0.5155 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0552 0.3560 3.3768 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4798 -2.9535 0.1113 O 0 3 0 0 0 0 0 0 0 0 0 0 4.6806 -4.9521 1.1861 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8891 1.1050 2.2117 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3324 -2.2305 2.2127 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6549 -2.4346 -2.5613 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8751 -2.4676 -0.0751 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8429 0.7910 -0.8144 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4644 0.6217 1.4214 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2195 3.4089 -0.0562 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9703 3.6886 -0.8919 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0794 2.0883 0.7046 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5826 2.4716 -1.7321 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0047 1.9108 -0.2210 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1941 2.3319 1.0048 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1848 1.0083 -1.1433 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5398 1.1170 1.6669 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5610 1.1973 -0.8882 C 0 0 1 0 0 0 0 0 0 0 0 0 5.5064 -0.1164 -0.3614 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3590 1.7295 1.4534 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6312 1.5246 2.8224 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3427 -0.9188 -1.1147 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0022 -1.8620 -0.6301 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5554 -1.8113 -0.6273 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7856 -0.8642 -1.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2901 -1.9201 -0.4758 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7764 -2.8982 0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6529 -2.8783 -0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5901 -3.9825 0.6629 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9283 -3.9490 0.6099 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7522 -2.0637 -0.3709 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6473 1.2954 1.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6472 1.2064 -0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5259 -2.1833 -1.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3633 -2.0801 0.8829 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7480 -2.2160 0.9823 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9105 -2.3193 -1.4261 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5215 -2.3356 -0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0551 0.8404 0.2917 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0947 3.3928 -0.7164 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1368 4.0062 -0.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2686 2.1503 1.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2670 2.3573 -2.5811 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9387 1.4207 0.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4315 3.0628 0.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4401 1.5960 -1.6931 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2978 0.4258 2.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2489 1.2718 -0.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2787 -0.7933 0.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5996 2.4954 2.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2298 0.7662 1.9596 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8145 2.1631 2.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1874 2.0480 3.6058 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6407 4.4935 1.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9777 4.5320 -2.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3465 2.7647 -1.5393 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5743 3.5428 -1.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7279 2.3275 2.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7167 -0.1062 -1.6495 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2233 -0.0177 -1.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4766 0.6389 4.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7357 -2.9461 -0.0523 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0456 -4.7826 1.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6824 2.1868 -0.5863 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2889 0.4465 -0.8014 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0540 -2.1770 -2.5057 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7603 -1.9848 1.7833 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0750 -5.6006 1.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6439 -2.1297 2.8922 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0641 -2.4011 -3.3332 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1187 -2.4476 0.8667 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7696 0.5580 -0.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 29 1 0 0 0 0 2 28 1 0 0 0 0 2 30 1 0 0 0 0 3 29 1 0 0 0 0 3 33 1 0 0 0 0 4 30 1 0 0 0 0 4 34 1 0 0 0 0 5 21 1 0 0 0 0 5 65 1 0 0 0 0 6 22 1 0 0 0 0 6 66 1 0 0 0 0 7 24 1 0 0 0 0 7 67 1 0 0 0 0 8 25 1 0 0 0 0 8 68 1 0 0 0 0 9 26 1 0 0 0 0 9 69 1 0 0 0 0 10 27 1 0 0 0 0 10 70 1 0 0 0 0 11 31 1 0 0 0 0 11 43 1 0 0 0 0 12 32 1 0 0 0 0 12 72 1 0 0 0 0 13 37 1 0 0 0 0 13 38 2 0 0 0 0 14 41 1 0 0 0 0 14 79 1 0 0 0 0 15 43 2 0 0 0 0 16 47 1 0 0 0 0 16 80 1 0 0 0 0 17 48 1 0 0 0 0 17 81 1 0 0 0 0 18 49 1 0 0 0 0 18 82 1 0 0 0 0 19 50 1 0 0 0 0 19 83 1 0 0 0 0 20 50 2 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 51 1 0 0 0 0 22 24 1 0 0 0 0 22 52 1 0 0 0 0 23 31 1 0 0 0 0 23 53 1 0 0 0 0 24 29 1 0 0 0 0 24 54 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 55 1 0 0 0 0 26 28 1 0 0 0 0 26 56 1 0 0 0 0 27 30 1 0 0 0 0 27 57 1 0 0 0 0 28 32 1 0 0 0 0 28 58 1 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 33 36 1 0 0 0 0 33 37 2 0 0 0 0 34 35 1 0 0 0 0 34 39 2 0 0 0 0 35 36 2 0 0 0 0 35 38 1 0 0 0 0 36 71 1 0 0 0 0 37 42 1 0 0 0 0 38 40 1 0 0 0 0 39 41 1 0 0 0 0 39 73 1 0 0 0 0 40 41 2 0 0 0 0 40 74 1 0 0 0 0 42 45 2 0 0 0 0 42 46 1 0 0 0 0 43 44 1 0 0 0 0 44 50 1 0 0 0 0 44 75 1 0 0 0 0 44 76 1 0 0 0 0 45 48 1 0 0 0 0 45 77 1 0 0 0 0 46 47 2 0 0 0 0 46 78 1 0 0 0 0 47 49 1 0 0 0 0 48 49 2 0 0 0 0 M CHG 1 13 1 M END > <PUBCHEM_COMPOUND_CID> 11972332 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 44 24 49 18 39 53 56 16 55 30 29 22 47 7 48 51 6 9 41 52 25 21 45 31 26 35 15 13 12 20 28 34 46 8 57 50 33 42 14 10 54 38 40 36 32 11 5 43 37 27 4 19 17 23 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 67 1 -0.56 10 -0.68 11 -0.43 12 -0.68 13 -0.86 14 -0.53 15 -0.57 16 -0.53 17 -0.53 18 -0.53 19 -0.65 2 -0.56 20 -0.57 21 0.28 22 0.28 23 0.28 24 0.28 25 0.28 26 0.28 27 0.28 28 0.28 29 0.56 3 -0.36 30 0.56 31 0.28 32 0.28 33 0.08 34 0.08 35 0.01 36 -0.15 37 0.88 38 0.92 39 -0.15 4 -0.36 40 -0.14 41 0.08 42 0.03 43 0.66 44 0.12 45 -0.15 46 -0.15 47 0.08 48 0.08 49 0.08 5 -0.68 50 0.66 6 -0.68 65 0.4 66 0.4 67 0.4 68 0.4 69 0.4 7 -0.68 70 0.4 71 0.15 72 0.4 73 0.15 74 0.15 77 0.15 78 0.15 79 0.45 8 -0.68 80 0.45 81 0.45 82 0.45 83 0.5 9 -0.68 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 32 1 1 acceptor 1 10 acceptor 1 10 donor 1 12 acceptor 1 12 donor 1 14 donor 1 15 acceptor 1 16 donor 1 17 donor 1 18 donor 1 19 acceptor 1 2 acceptor 1 20 acceptor 1 3 acceptor 1 4 acceptor 1 44 anion 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 3 19 20 50 anion 6 1 21 22 23 24 29 rings 6 13 33 35 36 37 38 rings 6 2 25 26 27 28 30 rings 6 34 35 38 39 40 41 rings 6 42 45 46 47 48 49 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 50 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 10 > <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> 71 > <PUBCHEM_CONFORMER_ID> 00B6AEEC00000001 > <PUBCHEM_MMFF94_ENERGY> 141.4917 > <PUBCHEM_FEATURE_SELFOVERLAP> 162.926 > <PUBCHEM_SHAPE_FINGERPRINT> 10006869 2 18340201903906128510 10939801 23 18342182167734989983 14068700 686 18341053003758783214 14394314 77 18410581682503355765 15276724 80 18339079277128005095 21987483 16 18334863792702831859 23569943 247 8140162340215153796 24771293 8 18340483494851945086 3918712 181 18340203094181872448 469060 322 18261110811610901892 > <PUBCHEM_SHAPE_MULTIPOLES> 911.59 20.57 5.92 2.2 6.05 0.03 0.69 -8.32 4.82 -2.82 0.01 -1.09 -0.83 -0.51 > <PUBCHEM_SHAPE_SELFOVERLAP> 1968.998 > <PUBCHEM_SHAPE_VOLUME> 489.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM033234: Delphinidin 3-(6''-malonylglucoside) 5-glucoside
