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Quantitative metabolomics services for biomarker discovery and validation.
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Your source for quantitative metabolomics technologies and bioinformatics.
Showing structure for FDB030083 ((-)-phaseollidin)
5117820 -OEChem-03252311013D 44 47 0 1 0 0 0 0 0999 V2000 -0.4911 -0.1035 1.5428 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8798 -2.2773 -0.7516 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3681 -0.2637 -1.3263 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7817 1.3880 -1.5203 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2296 -2.3729 1.0744 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6634 -0.9855 1.5810 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9811 -1.9860 0.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3326 -3.0770 0.3007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3476 -0.6941 0.6481 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7851 -0.3798 0.7712 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3171 -1.0462 -0.3389 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4745 -0.0853 0.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7446 -2.7187 -0.5915 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2964 0.8800 1.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2464 -0.8113 -0.7770 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8450 1.3023 0.5262 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8831 -2.1192 -1.1372 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3102 -0.4466 -1.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3034 1.4695 0.3496 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8059 0.8087 -0.7689 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2374 2.3539 -0.3709 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3740 3.3324 -0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8070 4.3496 -0.9872 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9053 3.4829 1.3852 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1006 -2.9942 1.9167 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9984 -1.0661 2.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1478 -3.3725 0.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9538 -3.9968 -0.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4791 -3.7356 -0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9045 1.4140 1.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9357 1.4221 0.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6266 1.4541 1.5866 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4896 -2.6848 -1.8405 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7004 -0.9673 -1.9885 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6855 2.4480 0.6273 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5531 2.3026 -1.4128 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7734 -0.9092 -1.9303 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0104 0.7920 -2.2542 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1976 4.2151 -2.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0650 5.3620 -0.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2832 4.2625 -1.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0255 2.5952 2.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1674 3.7090 1.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4297 4.3158 1.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 15 1 0 0 0 0 3 37 1 0 0 0 0 4 20 1 0 0 0 0 4 38 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 25 1 0 0 0 0 6 10 1 0 0 0 0 6 26 1 0 0 0 0 7 9 2 0 0 0 0 7 13 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 18 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 13 29 1 0 0 0 0 14 19 2 0 0 0 0 14 30 1 0 0 0 0 15 17 1 0 0 0 0 16 21 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 20 2 0 0 0 0 18 34 1 0 0 0 0 19 20 1 0 0 0 0 19 35 1 0 0 0 0 21 22 2 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5117820 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 41 9 43 31 25 21 22 4 27 40 3 39 14 19 37 20 6 33 5 29 18 24 28 23 15 10 35 38 11 13 2 26 12 30 8 36 7 32 17 42 34 16 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.36 10 -0.14 11 0.08 12 -0.14 13 -0.15 14 -0.15 15 0.08 16 0.28 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 -0.29 22 -0.28 23 0.14 24 0.14 29 0.15 3 -0.53 30 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.45 38 0.45 4 -0.53 5 0.14 6 0.42 7 -0.14 8 0.28 9 0.08 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 3 22 23 24 hydrophobe 5 1 5 6 7 9 rings 6 10 11 14 18 19 20 rings 6 2 5 6 8 10 11 rings 6 7 9 12 13 15 17 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 2 > <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> 8 > <PUBCHEM_CONFORMER_ID> 004E177C00000001 > <PUBCHEM_MMFF94_ENERGY> 68.2513 > <PUBCHEM_FEATURE_SELFOVERLAP> 46.067 > <PUBCHEM_SHAPE_FINGERPRINT> 10498660 4 18337664312773313527 10871710 139 18335991908496365485 11640471 11 17313932156071219810 12553582 1 18339356474217087785 12788726 201 18410290319768261177 128993 33 18046914766314291468 13122387 1 16393805437744136556 13149001 5 17758105286984695355 13583140 156 16885556619542065481 14787075 74 17823422763655689667 14790565 3 18270121185274385753 14955137 171 18266757950923797203 151778 21 17547023926449734648 15210252 30 18261100920106417413 16945 1 18341889692914816483 17492 54 18188483717546681749 17876694 64 17319530705880720289 17921350 177 16092628342240081860 18981168 100 18047731725070613621 19930381 70 17114106023453509527 20775438 99 16832323179361707254 21141583 151 18342738563267897048 21731516 1 12103847860486329794 21857420 4 15185103011015354454 23114952 82 18059307447997128438 23559900 14 18130226094718688210 238 59 16672440449082540925 2748010 2 17764854085261575099 350125 39 18050851009667994425 465052 167 12678617667612956583 > <PUBCHEM_SHAPE_MULTIPOLES> 470.43 6.39 4.65 1.42 2.98 3.67 0.1 1.13 -3.22 -2.08 -0.37 0.27 0.15 -0.8 > <PUBCHEM_SHAPE_SELFOVERLAP> 1041.367 > <PUBCHEM_SHAPE_VOLUME> 251.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB030083 ((-)-phaseollidin)