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Quantitative metabolomics services for biomarker discovery and validation.
Specializing in ready to use metabolomics kits.
Your source for quantitative metabolomics technologies and bioinformatics.
Showing structure for FDB031184 (sterculate)
25202397 -OEChem-10012104013D 54 54 0 0 0 0 0 0 0999 V2000 -6.2129 1.8817 -1.5566 O 0 5 0 0 0 0 0 0 0 0 0 0 -7.8956 1.7309 -0.0201 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8948 -3.7622 -0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6054 -3.9056 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3879 -5.0990 -0.0865 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1763 -3.0038 -0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7571 -3.4622 0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9970 -1.4869 -0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9571 -1.9210 0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3258 -0.7231 -0.1200 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4301 -1.5311 0.2811 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0943 0.7886 -0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6515 -0.0171 0.3573 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3890 1.6061 -0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1245 0.3752 0.4972 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1563 3.1177 -0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2878 1.8975 0.5561 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4816 3.8805 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7443 2.3168 0.7341 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2581 5.3820 0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7056 1.9348 -0.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5219 -5.6658 0.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3754 -5.6318 -1.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6670 -3.2544 -1.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8372 -3.3444 0.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1877 -3.8713 1.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3397 -3.8827 -0.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3644 -1.1433 -0.9237 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4612 -1.2427 0.8315 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5679 -1.4989 -0.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3709 -1.4845 0.9338 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9497 -1.0411 0.7237 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8722 -0.9673 -1.0387 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0058 -1.9392 -0.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8265 -1.9950 1.1927 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5445 1.0272 0.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4572 1.0963 -0.8865 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0867 0.3847 1.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2384 0.4490 -0.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9490 1.3555 -0.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0166 1.3092 0.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6870 -0.0368 -0.3480 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5363 -0.0745 1.4087 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5733 3.4269 -0.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5638 3.3682 0.8526 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8791 2.3468 -0.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7028 2.2949 1.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0675 3.6520 -0.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0734 3.5583 0.8662 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7877 3.4088 0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1230 1.9023 1.6770 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7035 5.6463 0.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2179 5.9073 0.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6943 5.7433 -0.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 21 2 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 17 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 18 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 19 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 20 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 21 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 M CHG 1 1 -1 M END > <PUBCHEM_COMPOUND_CID> 25202397 > <PUBCHEM_CONFORMER_RMSD> 1.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 31 47 37 56 41 50 6 58 16 13 35 39 61 29 18 9 46 19 30 2 23 20 60 7 44 59 25 55 62 49 51 3 4 45 11 21 33 38 17 8 43 54 22 40 32 12 34 57 15 10 42 36 52 5 53 28 48 24 27 14 26 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 -0.9 19 -0.11 2 -0.9 21 0.91 22 0.1 23 0.1 3 -0.18 4 -0.18 5 -0.12 6 0.14 7 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 15.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 2 acceptor 1 20 hydrophobe 3 1 2 21 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 21 > <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> 1 > <PUBCHEM_CONFORMER_ID> 01808EDD00000001 > <PUBCHEM_MMFF94_ENERGY> 36.3452 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.352 > <PUBCHEM_SHAPE_FINGERPRINT> 10675989 125 18339930303391371888 10864689 126 18338807809916366972 10937287 8 18411703222776079098 11374522 174 18261973919412070868 11761917 142 17765429134771599736 12107183 9 18336252545246298130 12717326 135 17984680450700866584 12821665 9 18412821405238289543 14223995 32 18127122194985208920 14251764 75 18410292531929210332 155225 5 17979921832804839728 155225 6 18410295834659425472 23522609 53 17559687140465717369 5047190 92 18411139164636218609 53794403 172 18339927008792798334 57634706 280 17895200944548940987 57634706 306 18188200989283344663 6036956 94 17759243285740785572 9849439 229 18336550503410587638 > <PUBCHEM_SHAPE_MULTIPOLES> 420.43 20.02 8.41 0.77 15.87 2.3 -0.11 -39.19 -1.69 -12.37 -0.13 0.84 -0.28 0.72 > <PUBCHEM_SHAPE_SELFOVERLAP> 791.477 > <PUBCHEM_SHAPE_VOLUME> 261.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB031184 (sterculate)
