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Showing structure for CHEM026373: Malvidin 3-alpha-L-galactoside
157010023 -OEChem-03252316383D 62 65 0 1 0 0 0 0 0999 V2000 -2.0143 -1.1911 0.0981 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0253 -1.1425 -1.1241 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9020 -5.3255 0.3019 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7747 -3.4152 -0.3250 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4987 -3.8342 -0.3143 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8014 0.2147 1.9928 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1905 1.5934 0.0116 O 0 3 0 0 0 0 0 0 0 0 0 0 4.9094 -2.3992 -0.5091 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3704 3.4050 1.9888 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9109 1.7042 0.8292 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6718 -3.9750 0.6938 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0131 -3.2635 0.8749 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8088 -3.2627 -0.3473 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7764 -1.7765 1.1612 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.7158 -1.7660 -0.0419 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0707 -0.9814 1.2834 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1315 -0.5302 -0.7005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1245 0.9160 -0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3146 -1.1563 -0.6599 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5230 -0.4415 -0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1788 1.6205 -0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4251 0.9184 0.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9093 1.7135 -1.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6753 2.1908 0.8462 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7672 -1.0764 -0.2089 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1362 2.3769 -1.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5622 1.6388 0.4146 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6327 2.9473 -0.3511 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9022 2.8542 0.8335 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9033 -0.3536 0.1597 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8010 1.0023 0.4705 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9476 3.6629 -0.3462 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8741 2.4562 -2.7774 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5567 3.2609 3.1511 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3044 1.4148 -3.5159 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1376 -4.0094 1.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5880 -3.7357 1.6786 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1974 -3.4343 -1.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2023 -1.6661 2.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1761 -1.6152 0.9057 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8217 -1.5393 1.8513 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4764 -0.7156 0.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4517 -5.7403 0.9885 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3813 -2.8477 -1.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8703 -3.6867 0.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6354 0.7116 2.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4000 -2.1945 -0.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5100 1.2816 -2.4264 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0604 2.0822 1.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4751 2.6942 0.6572 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8718 -0.8464 0.2041 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8696 4.6000 -0.9074 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2960 3.9124 0.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7298 3.0390 -0.7923 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1120 3.4605 -3.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8435 -2.6518 -0.4124 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6795 1.1082 0.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0816 3.7574 3.9741 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4433 2.2096 3.4371 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5939 3.7706 3.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8592 1.5862 -4.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1149 0.3889 -3.2183 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 3 11 1 0 0 0 0 3 43 1 0 0 0 0 4 12 1 0 0 0 0 4 44 1 0 0 0 0 5 13 1 0 0 0 0 5 45 1 0 0 0 0 6 16 1 0 0 0 0 6 46 1 0 0 0 0 7 18 2 0 0 0 0 7 22 1 0 0 0 0 8 25 1 0 0 0 0 8 56 1 0 0 0 0 9 29 1 0 0 0 0 9 34 1 0 0 0 0 10 31 1 0 0 0 0 10 57 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 47 1 0 0 0 0 20 22 1 0 0 0 0 20 25 2 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 27 2 0 0 0 0 23 26 1 0 0 0 0 23 48 1 0 0 0 0 24 29 2 0 0 0 0 24 49 1 0 0 0 0 25 30 1 0 0 0 0 26 28 2 0 0 0 0 26 33 1 0 0 0 0 27 31 1 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 28 32 1 0 0 0 0 30 31 2 0 0 0 0 30 51 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 33 35 2 0 0 0 0 33 55 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 M CHG 1 7 1 M END > <PUBCHEM_COMPOUND_CID> 157010023 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 4 10 35 29 40 50 18 43 38 15 17 42 20 19 28 22 21 30 13 32 25 33 53 16 39 46 48 27 11 37 9 14 47 52 41 45 34 49 44 5 8 7 26 23 51 1 6 3 2 31 12 24 36 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 49 1 -0.56 10 -0.53 11 0.28 12 0.28 13 0.28 14 0.28 15 0.56 16 0.28 17 0.09 18 0.85 19 -0.18 2 -0.36 20 0.03 21 0.09 22 0.92 23 -0.15 24 -0.15 25 0.08 26 0.03 27 -0.15 28 -0.14 29 0.08 3 -0.68 30 -0.15 31 0.08 32 0.14 33 -0.18 34 0.28 35 -0.3 4 -0.68 43 0.4 44 0.4 45 0.4 46 0.4 47 0.15 48 0.15 49 0.15 5 -0.68 50 0.15 51 0.15 55 0.15 56 0.45 57 0.45 6 -0.68 61 0.15 62 0.15 7 -0.87 8 -0.53 9 -0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 18 1 1 acceptor 1 10 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 35 hydrophobe 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 8 donor 1 9 acceptor 6 1 11 12 13 14 15 rings 6 20 22 25 27 30 31 rings 6 21 23 24 26 28 29 rings 6 7 17 18 19 20 22 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 35 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 5 > <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> -1 > <PUBCHEM_CONFORMER_ID> 095BC86700000004 > <PUBCHEM_MMFF94_ENERGY> 125.8803 > <PUBCHEM_FEATURE_SELFOVERLAP> 91.447 > <PUBCHEM_SHAPE_FINGERPRINT> 10258939 38 17173751132253294120 10290309 65 18411700972566689462 10930396 42 18122319523250418842 11456790 92 18049739696256969971 12156800 1 17829004936617792057 12422481 6 18046097932733994449 12597179 24 17825103710638848757 12655364 131 17622430650676334786 12788726 201 18268409369527274414 13140716 1 18124320668725508666 13540713 4 18272654550564316078 140371 6 18191029095902947758 14040221 97 18190742123622020508 14674994 50 18335976575852827087 15131766 46 15050319258819877720 15950262 2 15767839432640885065 17980427 23 17486228987145936311 1813 80 17386848486186711054 19319366 153 17697603195283466353 20587220 17 17697614191228055697 20764821 26 17905624202214593843 20766409 102 17979353394395663888 21049683 271 17397549083492428948 21796203 349 17107378060950051466 22182313 1 18201728353727437470 23559900 14 17255676920686763251 23845131 108 18194127304742242641 283562 15 18409442613557097843 3380486 145 17767106971337709991 392239 28 18057902268042330289 4058900 60 17979078180526066532 4409770 3 18262222422024193031 460360 51 18187079504286436014 469060 322 17095531694379073281 50150288 127 17345192186956649001 5080951 261 17749657550064865169 5104073 3 18410845548625551096 6004065 56 17838327837085805894 653340 110 18413394228714713514 7097593 13 17618796085540301943 79837 15 18269845211701758504 > <PUBCHEM_SHAPE_MULTIPOLES> 661.59 10.55 6.02 2.13 20.17 5.77 0.4 -3.09 -1.09 -7.38 -1.21 -3.46 -2.37 1.83 > <PUBCHEM_SHAPE_SELFOVERLAP> 1437.423 > <PUBCHEM_SHAPE_VOLUME> 359 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM026373: Malvidin 3-alpha-L-galactoside
