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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB011500 (Flazine)
5377686 -OEChem-09042105253D 35 38 0 0 0 0 0 0 0999 V2000 -2.4076 -0.7212 -0.1723 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2674 4.6649 0.0779 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5826 -2.5706 1.0537 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5146 4.3333 0.1598 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1574 -1.4870 -0.0951 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2835 2.1741 -0.0117 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2901 -0.1205 -0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6539 0.1639 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3496 -1.0865 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3895 -2.0971 -0.0627 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6736 0.8796 -0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0542 1.5082 0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0754 0.5976 -0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7116 -1.4519 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7219 -3.4565 -0.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0381 2.4542 0.0474 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0593 -2.8072 0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0774 -3.7931 -0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2120 1.3774 -0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7638 -0.7828 -0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3056 0.4815 -0.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3713 3.8680 0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3525 -2.1282 -0.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7226 -1.9816 -0.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1029 1.7799 0.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4889 -0.6946 0.0969 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9576 -4.2249 -0.1370 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1075 -3.0920 0.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3686 -4.8403 -0.0586 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2525 2.4573 -0.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3569 0.7291 -0.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3083 -2.1179 -0.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6801 -2.8377 -0.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5036 5.6164 0.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9730 -3.4592 0.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 20 1 0 0 0 0 2 22 1 0 0 0 0 2 34 1 0 0 0 0 3 23 1 0 0 0 0 3 35 1 0 0 0 0 4 22 2 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 24 1 0 0 0 0 6 11 1 0 0 0 0 6 16 2 0 0 0 0 7 8 1 0 0 0 0 7 11 2 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 10 15 2 0 0 0 0 11 13 1 0 0 0 0 12 16 1 0 0 0 0 12 25 1 0 0 0 0 13 19 2 0 0 0 0 14 17 1 0 0 0 0 14 26 1 0 0 0 0 15 18 1 0 0 0 0 15 27 1 0 0 0 0 16 22 1 0 0 0 0 17 18 2 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 19 21 1 0 0 0 0 19 30 1 0 0 0 0 20 21 2 0 0 0 0 20 23 1 0 0 0 0 21 31 1 0 0 0 0 23 32 1 0 0 0 0 23 33 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5377686 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 11 8 2 9 5 7 6 3 10 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 -0.28 10 -0.15 11 0.36 12 -0.15 13 0.09 14 -0.15 15 -0.15 16 0.4 17 -0.15 18 -0.15 19 -0.15 2 -0.65 20 -0.04 21 -0.15 22 0.63 23 0.46 24 0.27 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.68 30 0.15 31 0.15 34 0.5 35 0.4 4 -0.57 5 0.03 6 -0.62 7 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 cation 1 5 donor 1 6 acceptor 3 2 4 22 anion 5 1 13 19 20 21 rings 5 5 7 8 9 10 rings 6 6 7 8 11 12 16 rings 6 9 10 14 15 17 18 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <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> 3 > <PUBCHEM_CONFORMER_ID> 00520E9600000001 > <PUBCHEM_MMFF94_ENERGY> 44.2967 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.231 > <PUBCHEM_SHAPE_FINGERPRINT> 10319926 262 17330808255795016066 10411042 1 18339078168610107159 10967382 1 18411134749357019390 11045515 52 18115873984072328436 11056379 131 17691976955861246838 11578080 2 16767553856945880440 12107183 9 18270133297339727425 12173636 292 16897643486135813772 12553582 1 18193831540362021027 12788726 201 17829612755883850322 12839892 36 17979054313260167785 12969540 37 18335136535409648935 13004483 165 17977655412273353019 13009979 54 17917442981634434401 13140716 1 18339924792504874931 138480 1 18411135827145968780 13955234 65 18268149936659863161 14347424 109 18267323065994826131 14787075 74 18187651280318737134 14790565 3 17257095290786041469 14844126 61 17615122183547613474 14863182 85 17756437319650875375 14866123 147 16969983663109713139 15042514 8 17690846657364365992 15230672 131 16248860110143300014 15352361 1 18338795594327510047 15927050 60 17836367421444303566 16087824 20 17690562983992985205 17492 89 18411134784054926475 19427546 20 17904775379965587758 19591789 44 17690001553908230158 20028762 73 17767963495386309422 20600515 1 18057047895682804653 20645477 70 18191572242004864103 20775438 99 17690224566566004261 21049683 271 18261126182993029508 21267235 1 18195534696679428079 21478907 32 17906449926798525065 21796203 349 18121250707554304634 221490 88 18408326609471066179 2255824 54 18340205301166691436 23366157 5 18187643656192416253 23557571 272 17624976033026692230 23559900 14 18410282623740267387 3091708 16 9214317030598936808 314173 41 18340212886226954103 335352 9 18267020549508711941 3421961 26 18411699898222868123 352729 6 17474102580312874204 4409770 3 17613995192814172181 458136 41 18050577527636081481 5104073 3 18341046311614180755 6442390 28 17618509126106164497 6443956 14 18337107869558364476 6669772 16 17981898746095260156 7164475 11 17905894674075656814 7364860 26 18410853308407952085 9709674 26 18335980956661965931 9777508 108 16684566447555709601 9981440 41 17906163306672975897 > <PUBCHEM_SHAPE_MULTIPOLES> 439.89 7.7 5.81 0.64 3.52 6.23 -0.03 -8.95 -0.1 -1.96 -0.48 0.17 -0.16 0.43 > <PUBCHEM_SHAPE_SELFOVERLAP> 999.866 > <PUBCHEM_SHAPE_VOLUME> 230.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB011500 (Flazine)
