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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB007162 (Ecdysone)
19212 -OEChem-10181901563D 77 80 0 1 0 0 0 0 0999 V2000 -0.0073 0.4117 1.4008 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2559 3.5117 -0.9996 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7346 1.6978 0.4784 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7106 -2.4481 1.7629 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4104 -1.6352 -1.5525 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3216 1.4386 1.0797 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4985 -0.8861 -0.6137 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2612 -0.8451 0.7382 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9682 -0.8602 -0.1194 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3064 0.1793 -0.4249 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8314 -0.0267 -0.7833 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7609 -0.8878 0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0971 0.3474 -1.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4796 -1.9107 1.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4187 0.3717 -1.6936 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9547 -1.7796 1.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6313 -0.4096 0.4923 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0345 -1.2537 -1.1334 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2135 -2.1773 -1.4289 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4559 1.2636 -1.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5429 -1.7305 1.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7706 0.7450 1.5009 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0246 -1.1574 -1.8304 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0176 -1.6129 1.1836 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5957 2.4095 -0.3811 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3871 1.9861 0.8565 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4753 -1.1956 -0.5643 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9106 -0.3633 -2.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9430 0.1953 -0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3922 0.2260 0.3882 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9273 1.6153 0.7920 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8131 2.6315 -0.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2584 2.1495 2.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1849 0.1590 0.2283 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2148 1.1183 0.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3883 1.2733 -0.9291 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5591 0.3860 -2.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3888 -1.7534 2.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1238 -2.9227 1.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6364 -0.3990 -2.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6666 1.3284 -2.1680 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3614 -2.7750 0.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5588 -1.3418 1.9262 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6419 -0.7166 0.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8834 -2.2879 -1.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6392 -3.0693 -0.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6203 -2.1238 -2.4422 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8585 -2.3693 -1.5369 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8838 1.6124 -2.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4517 1.0351 -1.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1422 -2.4702 1.9112 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7970 1.0011 1.9359 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4031 0.4103 2.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4831 -2.0693 -1.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6902 -0.8495 -2.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0837 -1.4231 -1.9316 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6034 2.7641 -0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4225 0.3861 2.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4293 2.8119 1.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5637 -1.8972 0.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7757 0.6927 -2.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8036 -0.4200 -3.0097 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1100 -0.6985 -3.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8467 0.8939 -0.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2902 0.5546 0.6978 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3179 4.2241 -0.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2162 1.4421 1.2835 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6019 -0.9003 -2.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5000 -0.4651 1.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0559 -0.1764 -0.3886 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7753 2.9081 -0.5551 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2646 2.2399 -1.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3631 3.5474 -0.1001 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3481 1.4310 2.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7499 3.0691 2.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1974 2.3662 1.9040 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3991 0.8138 1.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 58 1 0 0 0 0 2 25 1 0 0 0 0 2 66 1 0 0 0 0 3 26 1 0 0 0 0 3 67 1 0 0 0 0 4 24 2 0 0 0 0 5 27 1 0 0 0 0 5 68 1 0 0 0 0 6 31 1 0 0 0 0 6 77 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 19 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 9 16 1 0 0 0 0 9 18 1 0 0 0 0 9 34 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 35 1 0 0 0 0 11 17 1 0 0 0 0 11 20 1 0 0 0 0 11 23 1 0 0 0 0 12 21 2 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 16 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 22 1 0 0 0 0 17 24 1 0 0 0 0 17 44 1 0 0 0 0 18 27 1 0 0 0 0 18 28 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 25 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 24 1 0 0 0 0 21 51 1 0 0 0 0 22 26 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 25 26 1 0 0 0 0 25 57 1 0 0 0 0 26 59 1 0 0 0 0 27 29 1 0 0 0 0 27 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 29 30 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 30 31 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 32 71 1 0 0 0 0 32 72 1 0 0 0 0 32 73 1 0 0 0 0 33 74 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 19212 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 1 5 6 4 7 3 8 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 22 1 -0.68 10 0.14 12 -0.28 17 0.06 2 -0.68 21 -0.14 24 0.49 25 0.28 26 0.28 27 0.28 3 -0.68 31 0.28 4 -0.57 5 -0.68 51 0.15 58 0.4 6 -0.68 66 0.4 67 0.4 68 0.4 77 0.4 8 0.42 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 17 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 28 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 3 31 32 33 hydrophobe 5 7 8 9 14 16 rings 6 10 11 12 17 21 24 rings 6 11 17 20 22 25 26 rings 6 7 8 10 12 13 15 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 33 > <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> 5 > <PUBCHEM_CONFORMER_ID> 00004B0C00000002 > <PUBCHEM_MMFF94_ENERGY> 118.8102 > <PUBCHEM_FEATURE_SELFOVERLAP> 86.416 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 15647055992738246599 10076449 9 16661215715743327554 10319926 262 14273448155336207111 10554248 39 17916293962282712527 10693767 8 11455901234522157180 10906281 52 17968948616385551996 11456790 92 18041268882123319360 11475781 23 15769769105406823403 11578080 2 18115595992435121776 11646440 116 17167858677461450796 12035758 1 16515399689967187787 12236239 1 18413382150744736159 12422481 6 17676489398307116149 12788726 201 17847064376143306752 13533116 47 18113894936483939938 13690498 29 16486399045179138575 13782708 43 11314305049202296721 14211702 104 11025793168093889425 14849402 71 18262522614996543061 15081414 286 17530682121564624718 15082195 135 16845299345215079272 15183329 4 18272087206295082317 15188451 53 11674880017986434833 15238133 3 18131625677614032371 15392192 104 16661510509365403259 15475509 35 12324235092339595724 1577012 14 18413386536660232335 15840311 113 18335422331682245261 16994733 274 18130500959319263560 17913733 40 17312819360415254163 18222031 100 11455893559151425975 19958102 18 15123799461483785573 20511986 3 17275379932610995542 21033648 29 18130215060240972464 21130935 74 18113054935375729579 21424621 283 18411983568154694523 21521239 73 11384108640187379509 21781051 124 13984662508342326440 21781055 127 18334860572184572052 21792934 111 16950835926289554029 22122407 14 18269281316650148105 22149856 69 17313112917409079603 22182313 1 16371823224346278406 23081809 10 18342166783135904759 23559900 14 17240482529437649110 23569914 152 12819681452965753073 24771293 8 18188488098613927204 3663271 9 18334856139060365515 3680242 22 17313377967951107812 3918712 181 17846498089655242713 392239 28 16805323336128174239 394071 54 17821723962018233108 4093350 32 18343305851386051334 4340502 62 17675922114288769554 465052 167 13406793328656376126 5104073 3 17603864554452350946 59682541 52 13614244758895684365 6328613 192 18272087193489295225 > <PUBCHEM_SHAPE_MULTIPOLES> 643.91 18.54 2.83 2 24.22 1.47 0.21 14.92 -4.39 -0.95 -0.31 -0.05 -0.35 -2.64 > <PUBCHEM_SHAPE_SELFOVERLAP> 1356.379 > <PUBCHEM_SHAPE_VOLUME> 360.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB007162 (Ecdysone)