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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB000683 (Nobiletin)
72344 -OEChem-09042102103D 51 53 0 0 0 0 0 0 0999 V2000 0.2012 0.2606 -0.1265 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9425 -2.2054 0.3110 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2196 2.5602 -0.3135 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3162 0.1439 0.1163 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9723 2.5274 -0.1957 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6036 -3.3630 0.3330 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9011 1.8224 0.7188 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5093 -0.1658 -0.3687 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8478 -1.0244 0.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1668 0.1814 -0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2430 -1.0453 0.1574 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8792 1.3767 -0.1594 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9364 -0.9107 -0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9532 0.1519 0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2730 1.3603 -0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0717 -2.2699 0.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3969 -0.7121 -0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3969 -2.1312 0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9736 0.4734 0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2085 -1.7088 -0.6610 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3534 0.6608 0.2649 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1606 -0.3364 -0.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5881 -1.5212 -0.7454 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3270 -2.8914 -0.8782 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8548 3.2569 0.8755 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9091 0.2755 1.4057 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3563 2.9451 -1.5033 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0198 2.8923 -0.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2904 -0.6034 0.7415 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9740 -3.0438 0.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3627 1.2599 0.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7993 -2.6362 -1.0527 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2107 -2.2999 -1.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1615 -2.3694 -1.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4931 -2.9767 -1.5826 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6570 -3.8967 -0.6025 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3358 4.1755 0.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1789 2.6503 1.4864 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7448 3.5246 1.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6301 1.2301 1.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9957 0.2499 1.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6091 -0.5530 2.0550 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0117 2.2022 -1.9686 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4741 3.1118 -2.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9042 3.8871 -1.4146 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4800 3.7434 0.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0326 3.1942 -0.5811 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6576 2.6006 -1.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1728 -1.6812 0.8919 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0054 -0.0636 1.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3414 -0.3930 0.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 2 11 1 0 0 0 0 2 24 1 0 0 0 0 3 12 1 0 0 0 0 3 25 1 0 0 0 0 4 14 1 0 0 0 0 4 26 1 0 0 0 0 5 15 1 0 0 0 0 5 27 1 0 0 0 0 6 16 2 0 0 0 0 7 21 1 0 0 0 0 7 28 1 0 0 0 0 8 22 1 0 0 0 0 8 29 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 10 12 1 0 0 0 0 11 14 2 0 0 0 0 12 15 2 0 0 0 0 13 17 1 0 0 0 0 13 18 2 0 0 0 0 14 15 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 30 1 0 0 0 0 19 21 1 0 0 0 0 19 31 1 0 0 0 0 20 23 2 0 0 0 0 20 32 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 33 1 0 0 0 0 24 34 1 0 0 0 0 24 35 1 0 0 0 0 24 36 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 72344 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 15 5 18 17 13 19 20 11 4 12 10 9 3 14 8 16 6 7 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 33 1 -0.16 10 0.08 11 0.08 12 0.08 13 0.05 14 0.08 15 0.08 16 0.47 17 0.03 18 -0.14 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 0.08 23 -0.15 24 0.28 25 0.28 26 0.28 27 0.28 28 0.28 29 0.28 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.36 5 -0.36 6 -0.57 7 -0.36 8 -0.36 9 0.09 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7 > <PUBCHEM_PHARMACOPHORE_FEATURES> 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 6 1 9 10 13 16 18 rings 6 17 19 20 21 22 23 rings 6 9 10 11 12 14 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 29 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 00011A9800000001 > <PUBCHEM_MMFF94_ENERGY> 151.6984 > <PUBCHEM_FEATURE_SELFOVERLAP> 55.895 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 18259991486903175368 10319926 262 18338782486756866122 10411042 1 18120938567191659659 10498660 4 18337388232070025461 10675989 125 16893130004074259549 1100329 8 18339367461101990753 11135609 187 18047743799131953709 11595378 159 17604138255880899664 12107183 9 17901093132662136098 12166972 35 17967818271272415316 12236239 1 17385446501064847710 12390115 104 18197793119548669353 12403259 415 18409450249950583701 12838862 33 18337095788553806445 13140716 1 18265906937830175291 13402501 40 18342738516202254000 14790565 3 18197506112886579993 15196674 1 18411701032183807450 15961568 22 18189618422764566964 16087824 20 18409727349980256591 17844677 252 18410016567654055220 21033648 29 18338224999089592088 21236236 1 18341894134222106647 21279426 13 18267587892897510158 21315763 129 18411135862117480998 21315764 268 18334572447553384956 23227448 37 18412261774318362620 23402539 116 18413105086699458263 23557571 272 18341337759905462966 23559900 14 18270961216220364982 2838139 119 18410285909110706718 335352 9 18411138048466708103 350125 39 18411703197316797036 3545911 37 18412266116883706918 392239 28 18411987948604631160 4073 2 18187933915174046978 4214541 1 18410856555914599446 5104073 3 18116438029347548355 5283173 99 18409445890774835076 59755656 215 18340209596851646214 9709674 26 18341620308719443406 9981440 41 18187089408096269755 > <PUBCHEM_SHAPE_MULTIPOLES> 549.85 14.94 3.68 0.91 15.49 1.01 -0.03 1.99 0.89 -2.78 -0.41 -0.56 0.23 0.77 > <PUBCHEM_SHAPE_SELFOVERLAP> 1190.306 > <PUBCHEM_SHAPE_VOLUME> 302.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB000683 (Nobiletin)