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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for FDB014945 (Nerol)
643820 -OEChem-09032121083D 29 28 0 0 0 0 0 0 0999 V2000 2.2829 2.2939 0.1611 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7430 -1.2854 -1.1271 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7822 -1.1707 -1.2483 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2660 -1.0169 0.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2911 0.1931 -0.8715 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2352 0.5065 0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7839 -1.9745 1.3283 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1243 -0.0300 0.5926 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6184 1.9439 0.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9751 -0.4780 0.8961 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7020 1.0181 -0.3043 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0407 -2.3019 -1.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2030 -0.6309 -1.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2562 -1.9717 -0.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0570 -1.3522 -2.2952 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8360 1.0083 -1.4336 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9671 -3.0084 1.0177 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2865 -1.8492 1.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2987 -1.8271 2.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4412 0.0501 1.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4319 2.2213 1.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0522 2.6354 -0.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6818 2.0923 0.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0547 -0.3642 0.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7336 -1.5209 0.6856 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7507 -0.2950 1.9522 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4198 0.9296 -1.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7945 0.9811 -0.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3165 2.3410 0.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 5 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 6 2 0 0 0 0 5 16 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 7 19 1 0 0 0 0 8 11 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 643820 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 4 19 78 81 73 36 17 53 43 71 76 25 9 8 52 80 7 16 59 55 79 24 56 64 47 65 57 77 6 44 20 13 23 69 75 18 35 3 70 39 14 29 33 67 63 66 49 54 62 34 61 48 72 38 15 40 74 21 5 68 46 2 37 60 22 28 31 32 58 1 27 11 45 26 30 50 41 10 42 12 51 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.68 10 0.14 11 0.42 16 0.15 2 0.14 20 0.15 29 0.4 3 0.14 4 -0.28 5 -0.29 6 -0.28 7 0.14 8 -0.29 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 1 donor 1 7 hydrophobe 3 6 9 10 hydrophobe 4 2 3 4 5 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0009D2EC00000004 > <PUBCHEM_MMFF94_ENERGY> 8.2745 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.391 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 16805042925839350103 12696612 119 18337669702809635276 12932764 1 17897174515916668071 13549 16 10519166792932009323 13618510 140 18272089344629925061 14251711 518 18342164587906456448 14648413 74 17983870990349618159 15775835 57 18271246130943653224 17834069 17 18260542359434927334 17841504 4 18043804277999850283 19837323 101 17630882914001045318 19973954 147 18198911301283080449 20379382 53 17896875448421960798 20539784 86 17970069950230377875 20653085 51 18057894726137318894 20828058 43 18409452496286791331 21028194 46 18273217520995404986 21061003 4 17318141971440568274 21130352 189 17622724219694751487 21524375 3 18339920532234953228 21922407 69 18190998214740124355 22802520 49 15698007378591097218 22959321 28 18412267267708199433 430814 3 18343014519137214054 > <PUBCHEM_SHAPE_MULTIPOLES> 220.51 4.47 2.19 1.24 1.42 0.77 0.09 2.23 -0.94 -0.75 -0.31 0.06 -0.63 -0.19 > <PUBCHEM_SHAPE_SELFOVERLAP> 406.969 > <PUBCHEM_SHAPE_VOLUME> 140.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB014945 (Nerol)