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Showing structure for BMDB0062581 (beta-Calendic acid)
5282819 -OEChem-12262200393D 50 49 0 0 0 0 0 0 0999 V2000 -1.7293 -2.0336 0.6444 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8024 -2.1698 -1.3510 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0532 0.6794 0.7223 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1928 -0.3072 -0.4419 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0045 2.1625 0.3347 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3122 -1.7851 -0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8150 2.5723 -0.5399 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0989 -2.3535 0.6780 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8861 -0.3478 0.3206 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5327 -0.0584 -0.3381 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0775 0.1387 -0.5083 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3421 -0.4875 0.5269 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4899 2.3529 0.1326 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4213 -0.0831 0.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8334 -2.1854 -0.1267 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0171 -0.2670 -0.1457 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5018 1.6154 -0.3956 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0294 0.4706 0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2292 1.4124 0.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7566 0.6740 -0.2719 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1596 0.4352 1.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9059 0.5364 1.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3598 -0.1737 -1.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0956 -0.0400 -1.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9981 2.7611 1.2548 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9306 2.4204 -0.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1990 -1.9202 0.5788 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4892 -2.3674 -0.9653 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9043 3.6424 -0.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8614 2.0534 -1.5041 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2386 -3.4226 0.8690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9788 -1.8530 1.6446 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9819 -1.4265 0.4944 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9149 0.1358 1.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4556 1.0158 -0.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4898 -0.5737 -1.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9623 1.2094 -0.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0778 -0.3740 -1.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3832 0.0428 1.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4311 -1.5567 0.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3466 2.8422 1.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4705 0.4508 1.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5895 -1.1473 0.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2331 0.2810 -0.4688 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8741 -0.7553 -1.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6494 1.1343 -1.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1760 0.9493 1.3482 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0891 1.8907 1.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6156 0.1950 -1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9187 -1.9173 0.1045 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 50 1 0 0 0 0 2 15 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 6 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 13 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 15 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 14 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 16 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 17 2 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 16 18 2 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 18 20 1 0 0 0 0 18 47 1 0 0 0 0 19 20 2 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5282819 > <PUBCHEM_CONFORMER_RMSD> 1.2 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 7 62 5 48 64 15 63 67 36 18 69 9 3 27 32 54 43 57 22 21 60 35 58 26 65 38 16 56 8 34 68 55 51 28 40 10 20 29 61 41 49 11 2 30 37 53 50 6 52 12 17 42 4 47 24 25 39 13 14 31 46 66 44 45 19 59 23 70 33 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 19 1 -0.65 12 0.14 13 -0.29 15 0.66 16 -0.29 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 41 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 50 0.5 7 0.14 8 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 14 hydrophobe 1 2 acceptor 3 1 2 15 anion 5 9 10 11 12 16 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 3 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00509C0300000001 > <PUBCHEM_MMFF94_ENERGY> 5.5321 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.43 > <PUBCHEM_SHAPE_FINGERPRINT> 10411042 1 18121501517303141715 10670039 82 18408035221820443955 11315181 36 18260267455790055437 12091667 2 17240769440935815844 12821665 9 18188500201947766148 13885169 127 18411982447542639914 13947920 75 18114178644669084544 14461889 52 18342730824543457802 15021287 119 17312830372126072428 15183329 4 17530958108016612554 15510794 2 18202567251662724942 21236236 1 18411136939405127498 21792961 116 17561086866122934502 23559900 14 18341887506713139888 335352 9 18409161113801944861 4325135 7 18260550017984179860 445580 160 18272091591372172118 59567204 34 18409730651148559992 7062679 117 18408323280581072969 9862886 166 18341895177598200096 > <PUBCHEM_SHAPE_MULTIPOLES> 399.85 22.53 2.81 0.84 59.95 0.23 0.06 2.36 -0.19 -7.05 0.08 -0.33 0.15 -0.21 > <PUBCHEM_SHAPE_SELFOVERLAP> 747.707 > <PUBCHEM_SHAPE_VOLUME> 247.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0062581 (beta-Calendic acid)