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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB004483 (Euphol)
441678 -OEChem-09042103433D 81 84 0 1 0 0 0 0 0999 V2000 6.5150 2.1184 1.1729 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2681 -0.8964 0.3277 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3055 -1.7279 -0.5876 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5778 -1.7129 0.2188 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6984 0.8311 -0.4631 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1015 -1.1473 -0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7564 -0.2398 0.0033 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2806 0.1955 -0.4197 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5695 -3.1487 -0.0503 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3233 0.5331 -0.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0853 -3.1809 0.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0895 1.1538 -0.2672 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2341 0.2608 0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2371 -2.1308 -0.6806 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6239 -1.5115 -0.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8152 2.0534 0.4840 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6562 -1.4301 1.2581 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8166 -0.8383 1.8238 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6753 -1.7371 -2.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2121 1.5417 1.0934 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2330 2.6028 0.6023 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8754 1.3091 -1.9246 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0163 0.4936 -1.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0363 -0.8174 0.9947 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1605 0.0281 1.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8387 -2.3840 1.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8264 0.4457 -0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3478 1.8554 -0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5949 2.2921 -0.3381 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9203 3.7595 -0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7586 1.4289 -0.7346 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0210 -1.5456 -0.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4348 -0.5343 1.0180 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0048 -3.3424 0.8693 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2936 -3.9357 -0.7611 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9344 1.2113 0.3779 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7583 0.5521 -1.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6156 -3.7765 -0.5009 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2451 -3.6593 1.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2195 1.7035 0.6732 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1065 1.8985 -1.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2548 -2.7601 0.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0548 -2.7993 -1.5297 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3605 -2.2698 -0.5681 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8043 -1.2968 -1.9074 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4665 1.7759 1.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1669 2.8709 0.1440 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2782 -1.6154 2.2705 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4330 -0.1374 2.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8885 -1.8103 2.3222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2180 -0.5062 1.9473 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5783 -0.7487 -2.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0072 -2.4073 -2.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6903 -2.0921 -2.3029 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9195 1.2741 2.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5720 3.0316 -0.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2369 3.4450 1.3064 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8217 1.8162 -2.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7997 0.4885 -2.6453 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1003 2.0350 -2.1992 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7199 1.4058 -1.6159 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9083 -0.3453 -1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0904 0.5991 -0.9022 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1652 -1.7348 0.4120 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5334 -1.0829 1.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0450 -0.4748 1.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3940 0.7340 1.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9237 0.1266 1.9939 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1755 -2.4115 0.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5729 -3.4080 1.3348 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6904 -2.0972 1.6789 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0527 1.5658 1.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6215 -0.2579 -0.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1043 0.3938 -0.9327 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5949 2.5981 0.1844 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0542 4.3619 0.0525 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2721 4.1343 -1.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7064 3.9248 0.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1529 1.7543 -1.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5146 0.3695 -0.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5591 1.5160 0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 72 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 2 18 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 19 1 0 0 0 0 4 11 1 0 0 0 0 4 17 1 0 0 0 0 4 32 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 16 1 0 0 0 0 5 22 1 0 0 0 0 6 8 2 0 0 0 0 6 14 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 7 33 1 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 20 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 14 15 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 21 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 25 1 0 0 0 0 17 26 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 21 1 0 0 0 0 20 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 24 64 1 0 0 0 0 24 65 1 0 0 0 0 24 66 1 0 0 0 0 25 27 1 0 0 0 0 25 67 1 0 0 0 0 25 68 1 0 0 0 0 26 69 1 0 0 0 0 26 70 1 0 0 0 0 26 71 1 0 0 0 0 27 28 1 0 0 0 0 27 73 1 0 0 0 0 27 74 1 0 0 0 0 28 29 2 0 0 0 0 28 75 1 0 0 0 0 29 30 1 0 0 0 0 29 31 1 0 0 0 0 30 76 1 0 0 0 0 30 77 1 0 0 0 0 30 78 1 0 0 0 0 31 79 1 0 0 0 0 31 80 1 0 0 0 0 31 81 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 441678 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 6 4 5 1 7 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 15 1 -0.68 12 0.14 14 0.14 20 0.28 27 0.14 28 -0.29 29 -0.28 3 0.14 30 0.14 31 0.14 5 0.14 6 -0.28 72 0.4 75 0.15 8 -0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 1 donor 1 26 hydrophobe 3 13 23 24 hydrophobe 3 29 30 31 hydrophobe 4 17 25 27 28 hydrophobe 5 2 3 4 9 11 rings 6 2 3 6 8 10 12 rings 6 5 6 7 8 14 15 rings 6 5 7 13 16 20 21 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 31 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 7 > <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> 0006BD4E00000003 > <PUBCHEM_MMFF94_ENERGY> 116.2018 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.849 > <PUBCHEM_SHAPE_FINGERPRINT> 10006869 2 18266168440212070064 10674148 151 17749108881889910176 11578080 2 17344321557755784936 117089 54 10734432551654008093 12107183 9 18114738239984282010 12403259 118 18187650262089254077 12403259 415 18340217353282845299 12422481 6 18333732433470036044 12633257 1 16878500275815869938 12969540 114 16917076585157226159 13103583 49 15936416671301848619 13140716 1 17764595313856296610 13402501 40 18409729530895760573 13540713 4 18265918890514170067 13673619 4 10159689197683280159 13911987 19 17060340730063996627 14223995 32 18335980853282271853 14251764 30 8718825397155295817 14790565 3 17689443002582465340 15142383 8 18334574638456262592 15238133 3 18114190756550796420 1813 80 17096081519592842606 20157964 124 18202002092803409205 20511986 3 17988352754405798042 20554085 129 17987780939565824027 20715895 44 18411981325780865193 21033648 144 18202293523757151863 21033648 29 18261119573365115691 21279426 13 18271817808439106886 21421861 104 17604701176028351130 21859007 373 18188768345082109493 23522609 53 17096106773800167884 23559900 14 18059593364402864590 23569914 2 17199344339764105208 2838139 119 18411976962764154877 335352 9 18341051831342974774 350125 39 18408045104640438372 3633792 109 17988365849438933859 3862424 121 12613863910322876000 4073 2 18260270767325684075 4093350 32 17702946912162045135 4144715 1 18261968409032255435 44880168 125 12540695942236824577 5104073 3 18410019865751570234 59755656 215 18338520733383858836 6086070 43 16916777548037805752 6371380 46 18336554802662957398 9981440 41 18333739009740635259 > <PUBCHEM_SHAPE_MULTIPOLES> 632.1 17.13 3.64 1.39 11.83 0.18 0.14 15.63 -1.44 3.99 -0.08 -0.57 -0.2 2.07 > <PUBCHEM_SHAPE_SELFOVERLAP> 1317.429 > <PUBCHEM_SHAPE_VOLUME> 360.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB004483 (Euphol)