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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 FDB002998 (Adipostatin A)
76617 -OEChem-09042103203D 59 59 0 0 0 0 0 0 0999 V2000 -5.6802 -2.8518 1.6349 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8875 -1.2162 -2.2690 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1799 0.6286 0.4886 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5064 0.9399 -0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0215 1.3900 -0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6603 0.1530 0.4193 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3099 1.0537 0.5176 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9806 0.4410 -0.2987 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4601 1.8446 -0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1673 -0.3397 0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8261 1.5362 0.5080 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4730 -0.1088 -0.4908 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0326 2.2980 -0.0572 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6252 -0.9020 0.1301 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3909 1.9202 0.5519 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9226 -0.7038 -0.6533 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8809 0.5270 0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0619 -1.5159 -0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6668 0.2968 -0.8838 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5493 -0.5311 1.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0035 -1.8191 0.8089 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1212 -0.9913 -1.1666 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7896 -2.0492 -0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2493 0.8941 1.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9832 -0.4493 0.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7142 2.0148 -0.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4288 0.6912 -1.2718 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9647 1.1398 -1.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2087 2.4684 -0.0877 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4443 -0.9210 0.3683 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7547 0.4145 1.4801 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2504 1.2811 1.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5094 -0.0207 0.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1984 1.5148 -0.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8720 0.1944 -1.3623 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5024 1.6349 -1.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2601 2.9182 -0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9294 -1.4108 0.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3057 -0.0586 1.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9989 0.4603 0.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7754 1.7226 1.5883 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7167 0.9603 -0.4868 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3403 -0.4071 -1.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8681 3.3705 0.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0689 2.1482 -1.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7709 -0.5871 1.1705 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3680 -1.9682 0.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3525 2.0584 1.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1423 2.6394 0.1995 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1979 0.3572 -0.6550 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7768 -1.0030 -1.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8311 -2.5859 -0.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2548 -1.2205 0.9778 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9800 -1.3583 -0.6331 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9231 1.1216 -1.5444 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9390 -0.3515 1.9736 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1435 -3.0532 -0.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1320 -2.5131 2.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0184 -0.3749 -2.7391 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 58 1 0 0 0 0 2 22 1 0 0 0 0 2 59 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 6 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 7 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 8 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 9 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 10 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 11 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 12 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 13 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 14 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 15 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 16 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 17 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 18 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 18 54 1 0 0 0 0 19 22 1 0 0 0 0 19 55 1 0 0 0 0 20 21 2 0 0 0 0 20 56 1 0 0 0 0 21 23 1 0 0 0 0 22 23 2 0 0 0 0 23 57 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 76617 > <PUBCHEM_CONFORMER_RMSD> 1.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 56 7 13 44 55 28 51 23 32 46 31 50 20 3 10 41 38 26 21 9 35 11 39 34 42 40 17 18 27 6 36 8 45 15 2 54 5 14 22 4 52 19 24 16 49 12 47 25 53 30 48 43 33 29 37 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.53 15 0.14 17 -0.14 19 -0.15 2 -0.53 20 -0.15 21 0.08 22 0.08 23 -0.15 55 0.15 56 0.15 57 0.15 58 0.45 59 0.45 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 donor 1 18 hydrophobe 1 2 donor 6 17 19 20 21 22 23 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <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> 10 > <PUBCHEM_CONFORMER_ID> 00012B4900000001 > <PUBCHEM_MMFF94_ENERGY> 18.6949 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 10162869 55 18040719169986824460 11061554 47 8069738565275608278 11135609 99 18411702127558964220 12089408 11 18335988593641280428 12498461 61 17917986171261504558 14202775 3 18129948868003515806 14251764 46 17530971250811781872 14428016 248 12247671687599018490 15152005 1 17903081376219695083 15183329 4 17676481761633581233 15461852 350 18113622270648560380 15510794 2 17988926635509644460 1754908 1 17489864930538637994 1754911 235 16298387964129665004 21095123 145 17632579362149157132 21360442 43 17821733862292676915 21362267 2 14852181680654602926 21362267 20 18202280295628256982 21362267 313 8574439708762178748 232437 2 18341051836165280372 23528940 14 17060329752112057383 23559900 14 18118395379954263985 395649 100 17894918446689512066 4339292 15 18130780170721348773 437795 150 17603877757598868835 57676310 188 17968376754254263842 57676310 51 18342734105435554295 59521270 166 18187080604304817261 636775 8 18335143115478647507 67123 10 18410294697568913872 > <PUBCHEM_SHAPE_MULTIPOLES> 461.59 41.68 2.34 1.14 113.65 0.5 0.24 27.12 7.64 -5.35 -0.41 -2.72 0.58 -0.07 > <PUBCHEM_SHAPE_SELFOVERLAP> 890.722 > <PUBCHEM_SHAPE_VOLUME> 281.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB002998 (Adipostatin A)