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Showing structure for BMDB0062579 (Xestoaminol C)
14756407 -OEChem-12262200383D 47 46 0 1 0 0 0 0 0999 V2000 -5.1920 -1.3894 1.0240 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2955 1.7487 -0.9541 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2282 -0.6457 -0.6582 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0388 -0.2435 0.2167 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5855 -0.4251 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2837 -0.4148 -0.5344 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7756 -0.8601 -0.8491 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4768 -0.0440 0.3481 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1194 -0.5837 -0.1544 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7972 -0.1840 -0.4132 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3499 0.8934 0.2316 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9910 0.1561 0.4818 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3390 0.0548 -0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6683 1.1355 0.9683 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5259 0.4658 0.6344 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8398 0.3359 -0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1316 -1.7035 -0.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2010 -0.0727 -1.5935 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1498 0.8018 0.5294 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0321 -0.8550 1.1269 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6022 -0.9696 0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6546 0.6408 0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3850 -1.4543 -0.8694 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2797 0.2155 -1.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6854 -1.9365 -1.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7348 -0.3582 -1.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4918 -0.6906 1.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3661 0.9880 0.7026 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9302 -0.9146 -0.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9024 -1.2096 -0.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7912 0.4801 -1.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5706 1.2153 0.9313 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8699 1.1755 0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9978 -0.5136 1.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3152 0.6891 -1.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4813 -0.9762 -0.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7876 2.1933 1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7082 0.5633 1.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5261 0.8394 0.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4006 1.5025 0.9674 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5612 -0.1621 1.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1002 -2.3182 0.7515 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4644 2.7181 -0.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3595 1.7283 -1.3556 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0084 -0.6975 -0.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8467 0.9758 -1.0090 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6757 0.6343 0.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 42 1 0 0 0 0 2 11 1 0 0 0 0 2 43 1 0 0 0 0 2 44 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 17 1 0 0 0 0 3 18 1 0 0 0 0 4 6 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 7 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 14 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 14756407 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 20 15 24 31 25 2 23 30 3 26 7 10 12 33 27 19 36 38 16 37 8 32 22 35 11 17 4 29 14 13 9 21 6 18 34 28 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 7 1 -0.68 11 0.27 2 -0.99 42 0.4 43 0.36 44 0.36 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 11 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 1 donor 1 16 hydrophobe 1 2 cation 1 2 donor > <PUBCHEM_HEAVY_ATOM_COUNT> 16 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <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> 00E12A3700000001 > <PUBCHEM_MMFF94_ENERGY> 0.7554 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.371 > <PUBCHEM_SHAPE_FINGERPRINT> 10066227 49 8357997575863798368 10968037 39 16630527349156596566 11315181 36 17676205797437624887 12091667 2 18343300388023983951 125118 31 18202281433888899040 13288520 33 9439400234049402095 13533116 47 18113889426499738322 13964095 4 17632859728723215614 1420 363 13334737916366836954 14251764 18 16660363688904859766 14251764 46 17167861967611828603 14428016 248 17749396984112227252 14729087 3 17988922262615797464 14933364 13 18409729565144157388 15048467 5 18202845443764902668 15183329 4 16200433555063110458 155225 1 17988646247608592041 15716309 27 14417855843147692827 17093844 174 18413105082889501699 17834076 25 18113335323825258214 20281389 69 18410571773306909080 20621476 66 18413109480925450278 20621476 8 17917996071033968694 21150785 3 14405180673050132109 21304253 13 18343581863080426432 220451 1 17894343393813792338 22224240 67 14923942371586285976 22896161 15 11963392947040963070 23035841 295 16515401880922819730 23402539 116 17988918989913859207 23521765 1 18413388752947824414 23559900 14 15985095349429992594 246663 6 12685095873574113320 28498 318 17203333295962918182 33532 11 8141819287738857216 33684 2 15482673481084288926 4463277 17 18273494589768349056 57583515 80 14620797115180993838 59567204 34 17846502487453749513 59682541 35 14779554508726841580 8209 1 15195569013845994726 > <PUBCHEM_SHAPE_MULTIPOLES> 318.42 25.41 1.14 0.91 32.06 0.19 0 7.81 1.92 -2.13 -0.05 -0.9 0.05 0.48 > <PUBCHEM_SHAPE_SELFOVERLAP> 574.635 > <PUBCHEM_SHAPE_VOLUME> 205 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0062579 (Xestoaminol C)