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Quantitative metabolomics services for biomarker discovery and validation.
Specializing in ready to use metabolomics kits.
Your source for quantitative metabolomics technologies and bioinformatics.
Showing structure for FDB011276 (Comosin)
21676269 -OEChem-09042105173D 45 47 0 1 0 0 0 0 0999 V2000 -1.6125 0.4064 -2.0877 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7790 -2.3757 0.0241 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6614 -2.0686 1.0373 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7953 -1.3153 2.2976 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3163 1.8285 2.5511 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3416 3.5544 0.6283 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6294 1.7479 0.0377 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8815 -4.1345 -0.9898 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1566 -0.8917 -0.9338 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6889 -0.6813 -2.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0161 0.3080 -0.5083 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0853 -2.0978 -1.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8659 -1.2445 0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1393 -0.4926 0.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4293 0.3038 -0.9941 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2822 0.5316 0.8425 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5306 1.1742 -1.4731 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0296 -0.5557 1.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5976 1.0670 -1.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0632 1.6209 1.2287 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3112 2.2638 -1.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5776 2.4871 0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2044 0.1962 1.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4857 1.0098 0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6555 -3.4287 -0.0162 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3141 -3.6041 1.3185 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8286 4.3908 -0.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2633 -1.5862 -2.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0636 -0.4827 -3.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8057 -1.8791 -1.9755 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4994 -2.9810 -1.4626 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9074 -0.1344 1.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3584 1.0229 -2.5333 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8227 1.6997 -1.8681 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6801 2.8921 -1.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8954 0.1504 1.9976 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9318 -1.7511 2.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8804 1.1324 3.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8724 -2.7007 1.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0121 -4.4447 1.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5583 -3.8195 2.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1254 1.5877 0.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4145 5.1876 0.0505 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0102 4.8760 -0.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5075 3.8484 -1.0862 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 15 1 0 0 0 0 2 12 1 0 0 0 0 2 25 1 0 0 0 0 3 13 2 0 0 0 0 4 18 1 0 0 0 0 4 37 1 0 0 0 0 5 20 1 0 0 0 0 5 38 1 0 0 0 0 6 22 1 0 0 0 0 6 27 1 0 0 0 0 7 24 1 0 0 0 0 7 42 1 0 0 0 0 8 25 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 18 2 0 0 0 0 15 19 2 0 0 0 0 16 20 1 0 0 0 0 16 32 1 0 0 0 0 17 21 2 0 0 0 0 17 33 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 19 34 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 23 24 2 0 0 0 0 23 36 1 0 0 0 0 25 26 1 0 0 0 0 26 39 1 0 0 0 0 26 40 1 0 0 0 0 26 41 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 M END > <PUBCHEM_COMPOUND_CID> 21676269 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 23 74 91 71 90 86 64 58 76 85 47 65 20 82 62 33 93 46 61 75 54 92 37 25 72 18 55 70 80 83 3 87 66 51 40 56 22 44 81 78 38 29 32 60 84 73 2 4 43 59 19 27 26 24 77 57 45 68 41 31 63 67 11 52 21 69 17 30 39 42 89 13 35 7 79 28 48 34 88 15 5 53 36 10 8 16 14 50 6 49 9 12 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 35 1 -0.36 10 0.28 11 -0.14 12 0.28 13 0.42 14 0.09 15 0.08 16 -0.15 17 -0.15 18 0.08 19 -0.15 2 -0.43 20 0.08 21 -0.15 22 0.08 23 -0.15 24 0.08 25 0.66 26 0.06 27 0.28 3 -0.57 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.45 38 0.45 4 -0.53 42 0.45 5 -0.53 6 -0.36 7 -0.53 8 -0.57 9 0.2 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 10 1 1 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 acceptor 1 7 donor 1 8 acceptor 6 1 9 10 13 14 15 rings 6 11 16 17 20 21 22 rings 6 14 15 18 19 23 24 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 27 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 36 > <PUBCHEM_CONFORMER_ID> 014AC0ED00000001 > <PUBCHEM_MMFF94_ENERGY> 91.9107 > <PUBCHEM_FEATURE_SELFOVERLAP> 50.777 > <PUBCHEM_SHAPE_FINGERPRINT> 10165383 225 17834715876905139813 11578080 2 18266203736986532233 11582403 64 15550745461562234288 11640471 11 17489293235345908261 12156800 1 13661330609752326049 12173636 292 17907012129543961012 12549972 3 17823723922240158329 12633257 1 17531510058242375313 12788726 201 17470165856497821242 12930653 34 18121508104938701611 13134695 92 18197778799694986631 13140716 1 18336828722896799502 13294875 104 18059855095161051504 13383661 66 11680297250941155609 133893 2 18195218149099797726 13583140 156 18201158845000570315 13590594 115 17836094368514001177 13681431 1 18128548058905937814 14466204 15 17762900957716174961 14713325 29 16971125536358996196 14856354 85 16228289845789425360 14955137 171 17987520307907625758 15230672 131 18118695538228396052 15238133 3 17764327041435155989 15295992 7 18118140091012673521 17876694 64 16843878647221615523 17980427 23 14905888321194974227 1813 80 17699855025024532278 18785283 64 18408599266937544162 20600515 1 17757572762548230214 20739085 24 18057881343003828958 21041028 32 18052534370259464756 21120745 212 17547880468347103334 21756936 100 17977946014420246588 23175994 123 18049448045742513663 23419403 2 17908677580606967028 23559900 14 17822585915042105791 283562 15 17764580319582544063 3380486 145 17622129427096969486 35225 105 17691960888098254146 394222 165 18131360721044436735 469060 322 17835234924420533023 474 4 18342169016323739357 495365 180 18410856521728876103 5265222 85 17755614829572444556 5895379 119 16555392046443387673 6086070 43 17756690955035104549 6442390 28 17979372067651768334 70251023 43 18123449619736162751 81228 2 10668267205145718774 9981440 41 18194957663464485489 > <PUBCHEM_SHAPE_MULTIPOLES> 508.69 7.76 4.8 1.92 7.76 1.24 0.21 -4.64 1.9 -9.33 0.33 0.11 0.1 0.65 > <PUBCHEM_SHAPE_SELFOVERLAP> 1114.581 > <PUBCHEM_SHAPE_VOLUME> 272.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB011276 (Comosin)