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Showing structure for FDB023852 (1D-Myo-inositol 3,4-bisphosphate)
440211 -OEChem-09032121143D 34 34 0 1 0 0 0 0 0999 V2000 -2.9157 1.0073 -0.1906 P 0 0 0 0 0 0 0 0 0 0 0 0 2.3911 1.6296 0.1419 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.5686 0.4202 -0.8553 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0156 0.1174 -0.2811 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4247 -0.2009 2.1417 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7209 -2.0710 -2.0135 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9351 -2.2849 0.2976 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6820 -2.4607 0.7429 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9686 1.0443 -1.4175 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5464 2.5662 0.0297 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5908 2.3881 -1.2723 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9018 1.4758 0.6980 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3879 0.2879 1.0388 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4299 2.2837 1.0908 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3826 0.4026 -0.0641 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7713 -0.1085 -0.9389 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6097 -0.4571 1.1942 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6099 -1.6033 -1.2521 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6835 -1.9682 0.9029 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4600 -2.4684 0.0068 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2485 1.4368 0.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7981 0.4359 -1.8908 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4925 -0.1669 1.7439 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2816 -1.7322 -1.8785 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6359 -2.5103 1.8559 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2781 -3.5058 -0.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2657 -0.5020 1.7587 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5651 -3.0095 -2.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6369 -1.9904 0.9025 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5657 -3.0450 1.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8934 1.3193 -1.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1770 3.1390 0.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7684 3.3527 -1.2722 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3368 2.2522 1.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 13 2 0 0 0 0 2 4 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 2 14 2 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 5 27 1 0 0 0 0 6 18 1 0 0 0 0 6 28 1 0 0 0 0 7 19 1 0 0 0 0 7 29 1 0 0 0 0 8 20 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 16 18 1 0 0 0 0 16 22 1 0 0 0 0 17 19 1 0 0 0 0 17 23 1 0 0 0 0 18 20 1 0 0 0 0 18 24 1 0 0 0 0 19 20 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 440211 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 6 8 9 7 2 4 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 28 1 1.51 10 -0.77 11 -0.77 12 -0.77 13 -0.7 14 -0.7 15 0.28 16 0.28 17 0.28 18 0.28 19 0.28 2 1.51 20 0.28 27 0.4 28 0.4 29 0.4 3 -0.55 30 0.4 31 0.5 32 0.5 33 0.5 34 0.5 4 -0.55 5 -0.68 6 -0.68 7 -0.68 8 -0.68 9 -0.77 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 17 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 13 acceptor 1 14 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 4 1 9 10 13 anion 4 2 11 12 14 anion 6 15 16 17 18 19 20 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 6 > <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> 0006B79300000001 > <PUBCHEM_MMFF94_ENERGY> -4.6459 > <PUBCHEM_FEATURE_SELFOVERLAP> 86.369 > <PUBCHEM_SHAPE_FINGERPRINT> 10948715 1 18409725192408377776 12423570 1 11659497725269790718 13024252 1 16592784581382990890 13132413 78 17689989038257582568 13134695 92 17464242843024475879 13380535 76 18411978087275316741 13464514 151 18268717103928608572 14181834 199 18128809751199797486 14817 1 11321993920718969386 15852999 172 18341896328775827884 16945 1 18334861567255273774 18186145 218 18265344914888316605 20473742 2 18116416056073594518 21296965 12 18269280238533786790 21524375 3 18341606066122164372 21947302 44 18410576145599213365 23402539 116 17979634868591087615 23419403 2 17909313239808807578 23526113 38 17417815088463290712 238 59 18271512161597580949 25 1 18272944824842527308 2748010 2 18265357125158852055 305870 269 18337945701671654824 3286 77 17970916557389290711 474 4 18335701628805069045 58051976 378 18409720769098614741 7364860 26 18194673779137741165 7832392 63 17548138831651294725 81228 2 17405134618059023216 9999458 23 17022893541232975844 > <PUBCHEM_SHAPE_MULTIPOLES> 348.86 4.81 3.13 1.54 1.84 0.54 -0.04 -3.78 -0.53 -0.98 -0.12 -0.21 0.29 0.7 > <PUBCHEM_SHAPE_SELFOVERLAP> 681.988 > <PUBCHEM_SHAPE_VOLUME> 210.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB023852 (1D-Myo-inositol 3,4-bisphosphate)