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Showing structure for #
1024 -OEChem-09042100583D 30 32 0 0 0 0 0 0 0999 V2000 -1.1454 3.7827 0.0177 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5088 3.3613 0.0155 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1155 -3.0416 1.2255 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4606 -2.0316 -0.0245 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2322 -3.2047 -1.0293 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6718 -0.1192 -0.0099 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1607 0.7175 -0.0076 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1958 -1.5459 -0.0261 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0832 -0.6969 -0.0149 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6173 0.8792 -0.0047 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0479 0.2014 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3787 -0.0813 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5985 1.4692 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2712 0.9979 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9239 -1.3629 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0050 1.3335 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2774 -0.0181 -0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7390 2.6298 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7636 2.3950 0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3078 -1.5209 -0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1005 -0.3826 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1525 -2.5988 -0.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5531 -0.6625 -0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5486 -0.5006 -0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0110 -1.7035 -0.0218 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7374 2.1293 0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7520 -2.5124 -0.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6372 -3.8724 1.2164 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3462 -2.4537 -0.0275 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1382 0.6340 -0.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 19 2 0 0 0 0 3 22 1 0 0 0 0 3 28 1 0 0 0 0 4 23 1 0 0 0 0 4 29 1 0 0 0 0 5 22 2 0 0 0 0 6 23 2 0 0 0 0 7 24 1 0 0 0 0 7 30 1 0 0 0 0 8 24 2 0 0 0 0 9 11 1 0 0 0 0 9 17 1 0 0 0 0 9 25 1 0 0 0 0 10 14 1 0 0 0 0 10 21 2 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 15 20 2 0 0 0 0 15 22 1 0 0 0 0 16 17 2 0 0 0 0 16 26 1 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 20 21 1 0 0 0 0 20 27 1 0 0 0 0 21 24 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 1024 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 2 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 30 1 -0.57 10 -0.62 11 -0.2 12 0.05 13 -0.09 14 0.4 15 0.09 16 -0.15 17 -0.24 18 0.66 19 0.48 2 -0.57 20 -0.15 21 0.4 22 0.63 23 0.81 24 0.63 25 0.27 26 0.15 27 0.15 28 0.5 29 0.5 3 -0.65 30 0.5 4 -0.65 5 -0.57 6 -0.57 7 -0.65 8 -0.57 9 0.03 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 17 1 1 acceptor 1 10 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 cation 1 9 donor 3 3 5 22 anion 3 4 6 23 anion 3 7 8 24 anion 5 9 11 13 16 17 rings 6 10 12 14 15 20 21 rings 6 11 12 13 14 18 19 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <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> 8 > <PUBCHEM_CONFORMER_ID> 0000040000000001 > <PUBCHEM_MMFF94_ENERGY> 58.7217 > <PUBCHEM_FEATURE_SELFOVERLAP> 86.595 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 18410856572529972719 10616163 171 18194964045727818996 10906281 52 18264228957899387897 10967382 1 18266740370894926797 1100329 8 18266176308497431658 11680986 33 18048319134688673512 12011746 2 18409168818044826382 12035758 1 18337955709034807754 12403259 226 18268707226083959688 12553582 1 18338504267027657475 12838862 33 18339059558563922533 12839892 36 18122046629634845466 13140716 1 18121491616922859648 138480 1 14735918830030546533 13862211 1 18410569587237283054 14178342 30 18123462787525890016 14223421 5 18051976913711548663 14787075 74 18260831513966345302 14790565 3 18411427219070894688 15042514 8 18410012160838872146 15196674 1 18410856525607339180 15209289 33 18413670218490503707 15927050 60 17765155363984314732 16945 1 17546164100098389348 17492 54 18188788243770989492 17492 89 18121496852325274970 19591789 44 18338797922114732327 20028762 73 18130504262091559775 20510252 161 18270962341427943736 20739085 24 18191046632397309713 20905425 154 18124877845915875686 21029758 11 18410855481650692017 21197605 99 17833845137708398715 21267235 1 18411145718386982247 21421861 104 17899700051081084139 221490 88 18191592062941247035 22182313 1 18265027258728043268 2334 1 18338799047533671157 23402539 116 18343014506073289070 23558518 356 17467344964805532282 23559900 14 18338507642940777417 2748010 2 18337665416648876429 283562 15 18338800005137318216 2871803 45 18337668620630760095 3178227 256 18335995245944001923 335352 9 18410856569010459365 34934 24 18194398892962706885 350125 39 18410577305467730229 43471831 8 18191303771867378842 474229 33 18411418401697818622 5104073 3 18199179604043494560 5486654 2 18410016545820581302 59755656 215 18339081467213426295 6138700 20 18338237059864154598 6443956 14 18409168818556828157 9709674 26 17765150566510925039 > <PUBCHEM_SHAPE_MULTIPOLES> 436.99 8.59 3.76 0.66 0.02 1.1 -0.02 -2.71 0.09 0.36 -0.03 0.01 -0.26 -0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 988.053 > <PUBCHEM_SHAPE_VOLUME> 227.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for #<Compound:0xaea26f08>
