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Showing structure for FDB028375 (Ribose 1,5-bisphosphate)
14035695 -OEChem-09042100123D 30 30 0 1 0 0 0 0 0999 V2000 -3.4144 -1.2752 -0.1297 P 0 0 0 0 0 0 0 0 0 0 0 0 4.0849 -0.7375 0.0565 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.1993 -0.3609 -0.1213 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5107 0.0657 -0.2190 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1692 2.2935 -1.4175 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1182 2.3955 1.1723 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5726 -0.4827 -0.4608 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7080 -1.4352 1.4525 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3465 -2.4517 -0.4306 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6286 -1.2807 -1.0115 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9902 -0.4976 1.6530 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8716 0.5734 -0.4705 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6857 -2.0478 -0.3609 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2446 2.0145 -0.3686 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5328 0.7434 -0.7041 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9916 1.5991 0.8821 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3405 0.1508 0.5863 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9338 0.7334 -0.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3765 2.9041 -0.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5816 0.5582 -1.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3066 1.6354 1.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4719 -0.4144 1.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8891 0.7983 0.9835 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5137 1.5772 -0.4946 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6915 1.4930 -1.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8145 3.3165 1.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3052 -2.1524 1.7541 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6694 -3.3732 -0.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7836 -0.6628 2.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8453 0.6186 -0.3606 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 2 0 0 0 0 2 7 1 0 0 0 0 2 11 1 0 0 0 0 2 12 1 0 0 0 0 2 13 2 0 0 0 0 3 15 1 0 0 0 0 3 17 1 0 0 0 0 4 17 1 0 0 0 0 5 14 1 0 0 0 0 5 25 1 0 0 0 0 6 16 1 0 0 0 0 6 26 1 0 0 0 0 7 18 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 15 18 1 0 0 0 0 15 20 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 14035695 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 4 15 5 11 9 7 16 6 12 14 8 1 2 10 13 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 24 1 1.51 10 -0.7 11 -0.77 12 -0.77 13 -0.7 14 0.28 15 0.28 16 0.28 17 0.56 18 0.28 2 1.51 25 0.4 26 0.4 27 0.5 28 0.5 29 0.5 3 -0.56 30 0.5 4 -0.55 5 -0.68 6 -0.68 7 -0.55 8 -0.77 9 -0.77 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 14 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 13 acceptor 1 3 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 8 acceptor 1 9 acceptor 4 1 8 9 10 anion 4 2 11 12 13 anion 5 3 14 15 16 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 4 > <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> 00D62AEF00000003 > <PUBCHEM_MMFF94_ENERGY> -24.0813 > <PUBCHEM_FEATURE_SELFOVERLAP> 71.136 > <PUBCHEM_SHAPE_FINGERPRINT> 11046707 91 18408887325983061958 11265709 11 18341055211081439529 12553582 1 18269854149286101535 12633257 1 16701477739665444083 12916754 54 18410856517381239196 13544653 18 18341333378569198955 13583140 156 16845003499345932112 1798214 20 17968088750541900194 193927 3 18334868233055320130 200 152 18411979178371011831 20281475 54 18411422774369762100 20645477 70 18189892191920659943 20671657 53 17822292430719773877 23402539 116 18272366460741682151 23419403 2 18056168454058972797 23557571 272 18131079199313787468 23559900 14 18342170107298186520 24859131 72 18130790035923714862 2871803 45 18260545611163351466 3086196 2 18273214179442569393 31174 14 17631721790128901736 312423 11 18261690202967962868 5104073 3 18341612560887897232 633830 44 7997153247840655331 > <PUBCHEM_SHAPE_MULTIPOLES> 313.57 8.9 2.45 1.15 7.05 0.39 0.26 -6.3 0.16 -1.54 -0.16 -0.31 0.19 -0.34 > <PUBCHEM_SHAPE_SELFOVERLAP> 602.653 > <PUBCHEM_SHAPE_VOLUME> 192.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB028375 (Ribose 1,5-bisphosphate)