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Showing structure for CHEM023844: Peonidin 3-(6''-malonyl-glucoside) 5-glucoside
101268578 -OEChem-03242318443D 85 89 0 1 0 0 0 0 0999 V2000 -2.4303 1.1384 0.3170 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5058 0.1227 0.8745 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5942 0.9530 -1.1107 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3155 0.3221 0.0957 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7233 3.8955 2.3518 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1945 5.2385 0.2988 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1361 3.6136 -0.4812 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8678 2.8593 -1.8681 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7400 1.1067 -0.5344 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2932 1.4901 -2.2892 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1849 1.2176 0.6261 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1395 -1.4107 2.4668 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3408 -2.4902 -0.2537 O 0 3 0 0 0 0 0 0 0 0 0 0 4.5523 -4.3959 0.9412 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8350 0.0109 1.6914 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8109 -2.9711 0.8981 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8872 -2.4838 -1.6183 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1528 0.6002 -1.8109 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.1423 -0.3412 0.2588 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2186 3.2624 1.1789 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9010 3.9240 0.7745 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0146 1.7712 1.4569 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1977 3.1296 -0.3260 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5330 1.5542 -1.3936 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3774 1.2721 -0.1508 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0395 1.4971 -1.0725 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8940 0.0047 0.5579 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1303 1.6418 0.0186 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6874 0.2335 -0.2876 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3351 1.0654 1.7483 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6449 -0.2332 1.8642 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1076 -0.1677 -0.7154 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7322 -0.9232 0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3149 -0.9940 -0.1031 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5156 0.0231 -0.4502 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4658 -1.3802 -0.6039 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6072 -2.3087 -0.0244 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4199 -2.0276 0.5149 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4583 -3.4750 0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7656 -3.3164 0.5950 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8858 -1.6699 -0.8665 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4257 0.6360 0.7236 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1967 0.8909 -0.5486 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6902 -2.1894 0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4260 -1.4253 -2.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0351 -2.4641 -0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7708 -1.7004 -2.3772 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5754 -2.2197 -1.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5827 0.3053 -0.6131 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1814 -3.1919 2.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9557 3.4179 0.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2458 4.0535 1.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3606 1.6249 2.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7019 3.2775 -1.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7867 0.8608 -2.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3312 2.1316 0.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7313 2.3912 -0.5177 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0326 -0.8804 -0.0780 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4798 1.5057 0.8962 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8591 -0.6203 -0.9623 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8116 1.4860 2.6410 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1512 -0.0011 1.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4836 0.5943 2.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7184 -0.3588 1.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0778 3.7623 3.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7591 5.1565 -0.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6038 3.4847 0.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6371 3.5015 -1.1753 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7939 0.3377 -1.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5560 0.7062 -2.8009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9026 1.0333 -0.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6279 -1.5405 3.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4727 -2.0395 0.7677 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9661 -4.4389 0.4092 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2895 1.9762 -0.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6182 0.4682 -1.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2164 -2.3577 1.1096 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8140 -1.0259 -2.9340 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9930 -5.1917 0.9583 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1789 -1.5057 -3.3654 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0851 -2.2444 -2.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0591 0.2320 -1.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9455 -3.5926 2.8333 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8234 -2.2592 2.6061 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3930 -3.9490 2.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 28 1 0 0 0 0 2 27 1 0 0 0 0 2 29 1 0 0 0 0 3 28 1 0 0 0 0 3 32 1 0 0 0 0 4 29 1 0 0 0 0 4 33 1 0 0 0 0 5 20 1 0 0 0 0 5 65 1 0 0 0 0 6 21 1 0 0 0 0 6 66 1 0 0 0 0 7 23 1 0 0 0 0 7 67 1 0 0 0 0 8 24 1 0 0 0 0 8 68 1 0 0 0 0 9 25 1 0 0 0 0 9 69 1 0 0 0 0 10 26 1 0 0 0 0 10 70 1 0 0 0 0 11 30 1 0 0 0 0 11 42 1 0 0 0 0 12 31 1 0 0 0 0 12 72 1 0 0 0 0 13 36 1 0 0 0 0 13 37 2 0 0 0 0 14 40 1 0 0 0 0 14 79 1 0 0 0 0 15 42 2 0 0 0 0 16 46 1 0 0 0 0 16 50 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 49 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 51 1 0 0 0 0 21 23 1 0 0 0 0 21 52 1 0 0 0 0 22 30 1 0 0 0 0 22 53 1 0 0 0 0 23 28 1 0 0 0 0 23 54 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 24 55 1 0 0 0 0 25 27 1 0 0 0 0 25 56 1 0 0 0 0 26 29 1 0 0 0 0 26 57 1 0 0 0 0 27 31 1 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 29 60 1 0 0 0 0 30 61 1 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 32 35 1 0 0 0 0 32 36 2 0 0 0 0 33 34 1 0 0 0 0 33 38 2 0 0 0 0 34 35 2 0 0 0 0 34 37 1 0 0 0 0 35 71 1 0 0 0 0 36 41 1 0 0 0 0 37 39 1 0 0 0 0 38 40 1 0 0 0 0 38 73 1 0 0 0 0 39 40 2 0 0 0 0 39 74 1 0 0 0 0 41 44 2 0 0 0 0 41 45 1 0 0 0 0 42 43 1 0 0 0 0 43 49 1 0 0 0 0 43 75 1 0 0 0 0 43 76 1 0 0 0 0 44 46 1 0 0 0 0 44 77 1 0 0 0 0 45 47 2 0 0 0 0 45 78 1 0 0 0 0 46 48 2 0 0 0 0 47 48 1 0 0 0 0 47 80 1 0 0 0 0 50 83 1 0 0 0 0 50 84 1 0 0 0 0 50 85 1 0 0 0 0 M CHG 1 13 1 M END > <PUBCHEM_COMPOUND_CID> 101268578 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 16 32 19 34 12 4 21 38 35 25 6 14 26 17 28 29 5 8 36 27 24 22 37 18 20 33 11 23 13 3 30 15 10 2 7 31 9 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 66 1 -0.56 10 -0.68 11 -0.43 12 -0.68 13 -0.86 14 -0.53 15 -0.57 16 -0.36 17 -0.53 18 -0.65 19 -0.57 2 -0.56 20 0.28 21 0.28 22 0.28 23 0.28 24 0.28 25 0.28 26 0.28 27 0.28 28 0.56 29 0.56 3 -0.36 30 0.28 31 0.28 32 0.08 33 0.08 34 0.01 35 -0.15 36 0.88 37 0.92 38 -0.15 39 -0.14 4 -0.36 40 0.08 41 0.03 42 0.66 43 0.12 44 -0.15 45 -0.15 46 0.08 47 -0.15 48 0.08 49 0.66 5 -0.68 50 0.28 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 0.15 81 0.45 82 0.5 9 -0.68 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 31 1 1 acceptor 1 10 acceptor 1 10 donor 1 12 acceptor 1 12 donor 1 14 donor 1 15 acceptor 1 16 acceptor 1 17 donor 1 18 acceptor 1 19 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 43 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 18 19 49 anion 6 1 20 21 22 23 28 rings 6 13 32 34 35 36 37 rings 6 2 24 25 26 27 29 rings 6 33 34 37 38 39 40 rings 6 41 44 45 46 47 48 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> 72 > <PUBCHEM_CONFORMER_ID> 06093C6200000001 > <PUBCHEM_MMFF94_ENERGY> 152.8318 > <PUBCHEM_FEATURE_SELFOVERLAP> 157.841 > <PUBCHEM_SHAPE_FINGERPRINT> 10842051 180 18411428310029459400 11135926 11 18261390078721527038 13811026 1 18261114049704779443 14294032 229 18341899546155414088 14394314 77 18412268324813928081 14400156 266 18059574737297695335 1454969 45 18412268319917651797 14856354 85 18198908187163500206 15064981 194 17609517252323170108 15274700 208 16988263374834204698 15276724 80 18342732971388730631 15328829 1 18336839661798915853 19315958 150 18187367606260969595 24771293 8 18131357376235818577 6009941 240 17821450175565966443 > <PUBCHEM_SHAPE_MULTIPOLES> 917.46 26.67 5.11 1.9 24.32 2.1 0.03 5.37 0.09 -2.16 1.36 -0.38 -0.05 -4.44 > <PUBCHEM_SHAPE_SELFOVERLAP> 1974.159 > <PUBCHEM_SHAPE_VOLUME> 495.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM023844: Peonidin 3-(6''-malonyl-glucoside) 5-glucoside
