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Showing structure for FDB000014 (Pelargonidin 3-(6''-succinyl-glucoside))
101209468 -OEChem-10012101583D 63 66 0 1 0 0 0 0 0999 V2000 0.8397 -1.8686 0.4570 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9001 -0.0565 1.4749 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1049 -4.9547 -1.0557 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2204 -4.1811 0.7559 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4090 -1.2459 0.9284 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4011 -2.5873 -0.9634 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2177 2.7466 -0.2566 O 0 3 0 0 0 0 0 0 0 0 0 0 -3.0640 -3.6682 0.2136 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1392 0.3714 2.3302 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3775 4.1025 -0.3487 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4599 2.8029 -1.4474 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0571 -0.5021 -0.4963 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3463 0.3794 -1.7042 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9831 -3.9424 -0.0600 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3345 -3.2530 0.1280 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9146 -2.9349 -0.4910 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2025 -2.0051 1.0013 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0493 -1.1178 0.5323 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4669 -3.5766 -0.5715 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8803 0.7960 1.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1420 1.9489 0.2008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3863 0.6234 1.5195 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6833 -2.7497 -0.4985 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4415 1.5192 1.0600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1078 2.5486 0.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5411 2.1724 -0.2328 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5482 -1.6162 -1.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7689 1.3625 1.4699 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0933 3.4155 -0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9737 -1.6642 -0.4698 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5332 2.4239 0.7149 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8659 2.1328 -1.5888 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7529 2.2320 0.9957 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4156 3.2569 0.1118 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8500 2.6357 0.3068 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1826 2.3447 -1.9970 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1747 2.5962 -1.0492 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7821 -0.4872 -0.9573 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6890 -4.4363 0.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7861 -3.0072 -0.8403 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1484 -2.5089 -1.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0679 -2.2847 2.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2799 -0.6926 -0.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7243 -3.9923 0.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4815 -4.3818 -1.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3526 -4.5251 -1.8922 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8547 -4.4056 1.6285 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5381 -0.9722 0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6451 -0.1990 2.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5634 -1.6707 -2.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0721 -0.6733 -0.7183 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8233 4.2127 -0.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9621 -1.6434 0.6257 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4673 -2.5855 -0.7979 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2953 2.4670 1.7746 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1001 1.9365 -2.3346 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7860 2.1103 1.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6182 2.8326 1.0496 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4227 2.3108 -3.0563 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0985 0.4201 2.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2333 3.8468 0.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5032 2.7398 -2.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5750 0.2626 -0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 2 20 1 0 0 0 0 3 14 1 0 0 0 0 3 46 1 0 0 0 0 4 15 1 0 0 0 0 4 47 1 0 0 0 0 5 17 1 0 0 0 0 5 48 1 0 0 0 0 6 19 1 0 0 0 0 6 23 1 0 0 0 0 7 21 2 0 0 0 0 7 25 1 0 0 0 0 8 23 2 0 0 0 0 9 28 1 0 0 0 0 9 60 1 0 0 0 0 10 34 1 0 0 0 0 10 61 1 0 0 0 0 11 37 1 0 0 0 0 11 62 1 0 0 0 0 12 38 1 0 0 0 0 12 63 1 0 0 0 0 13 38 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 16 19 1 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 26 1 0 0 0 0 22 24 1 0 0 0 0 22 49 1 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 24 28 2 0 0 0 0 25 29 2 0 0 0 0 26 31 2 0 0 0 0 26 32 1 0 0 0 0 27 30 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 33 1 0 0 0 0 29 34 1 0 0 0 0 29 52 1 0 0 0 0 30 38 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 31 35 1 0 0 0 0 31 55 1 0 0 0 0 32 36 2 0 0 0 0 32 56 1 0 0 0 0 33 34 2 0 0 0 0 33 57 1 0 0 0 0 35 37 2 0 0 0 0 35 58 1 0 0 0 0 36 37 1 0 0 0 0 36 59 1 0 0 0 0 M CHG 1 7 1 M END > <PUBCHEM_COMPOUND_CID> 101209468 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 78 70 64 7 74 39 32 19 84 8 81 45 40 65 28 34 24 18 86 55 54 16 62 12 82 13 20 53 47 61 33 83 56 75 43 51 69 22 77 85 6 46 87 38 14 59 29 35 10 30 73 31 80 67 68 60 2 48 25 42 5 71 79 76 49 63 23 27 41 3 21 17 9 72 57 4 11 52 50 44 37 66 15 36 58 26 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 52 1 -0.56 10 -0.53 11 -0.53 12 -0.65 13 -0.57 14 0.28 15 0.28 16 0.28 17 0.28 18 0.56 19 0.28 2 -0.36 20 0.09 21 0.85 22 -0.18 23 0.66 24 0.03 25 0.92 26 0.09 27 0.06 28 0.08 29 -0.15 3 -0.68 30 0.06 31 -0.15 32 -0.15 33 -0.15 34 0.08 35 -0.15 36 -0.15 37 0.08 38 0.66 4 -0.68 46 0.4 47 0.4 48 0.4 49 0.15 5 -0.68 52 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.43 60 0.45 61 0.45 62 0.45 63 0.5 7 -0.87 8 -0.57 9 -0.53 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 10.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 19 1 1 acceptor 1 10 donor 1 11 donor 1 12 acceptor 1 13 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 8 acceptor 1 9 donor 3 12 13 38 anion 6 1 14 15 16 17 18 rings 6 24 25 28 29 33 34 rings 6 26 31 32 35 36 37 rings 6 7 20 21 22 24 25 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 38 > <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> 212 > <PUBCHEM_CONFORMER_ID> 0608557C00000001 > <PUBCHEM_MMFF94_ENERGY> 103.9035 > <PUBCHEM_FEATURE_SELFOVERLAP> 96.573 > <PUBCHEM_SHAPE_FINGERPRINT> 10190108 129 18050875469654653251 10190206 1 18267316506783277124 10483366 6 18339364192536842126 11135926 11 18337957891252811249 11513181 2 18263086509114906317 11578080 2 15791736342802418226 12035759 4 18194122038954055936 12788726 201 18131635604000936665 13111901 51 18341325639043809345 140371 6 18340200795831426815 144659 178 18124593076736029340 15001296 14 18338232786012511904 15082195 135 18338510824846476604 15264996 44 18060139808638569623 15297060 5 18199758109671973409 15790856 291 17909557495100384318 17627616 140 18411146813709118534 19311894 1 17693098874180600494 19958102 18 18199485409820175676 20764821 26 18269276747221117493 21796203 349 17403502534992865010 23559900 14 18049156674913590992 338550 245 18268706117839725559 469060 322 17473230229769134782 > <PUBCHEM_SHAPE_MULTIPOLES> 705.72 12.09 6.83 1.53 5.2 5.09 0.03 -4.73 -4.31 -3.08 -1.15 -0.19 -0.52 -2.7 > <PUBCHEM_SHAPE_SELFOVERLAP> 1525.323 > <PUBCHEM_SHAPE_VOLUME> 381.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB000014 (Pelargonidin 3-(6''-succinyl-glucoside))