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Showing structure for BMDB0062590 (5Z-hexadecenoic acid)
13105360 -OEChem-12272214533D 48 47 0 0 0 0 0 0 0999 V2000 5.7790 -1.6872 0.8022 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4488 -1.2701 -1.4045 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0958 -0.1411 0.4356 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8235 -0.5225 -0.3264 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3703 -0.2829 -0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5853 -0.3736 0.5612 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6429 0.0765 0.3687 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7326 -0.7202 -0.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9194 -0.0737 -0.4648 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0036 -0.6175 0.7091 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1934 0.2632 0.3109 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3996 0.7306 1.2442 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4244 0.1687 -0.5776 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6943 1.4933 -0.7603 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1346 1.6646 0.6225 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2262 1.5811 -0.7992 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9497 0.5757 0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6867 -0.8647 -0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0120 0.8950 0.7864 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1843 -0.7721 1.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7203 0.1154 -1.2122 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9005 -1.5578 -0.6788 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4490 -1.3154 -0.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2915 0.3590 -1.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5316 0.6582 0.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6934 -1.0176 1.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7175 -0.5632 1.2568 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5670 1.1101 0.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8421 -0.0749 -1.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6613 -1.7480 -0.5233 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8469 0.5783 -1.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9865 -1.1029 -0.8390 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8931 -1.2887 1.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8346 -1.0466 0.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1220 1.2779 0.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3029 -0.4216 1.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0272 0.9687 2.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3580 0.8687 -1.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5400 -0.8423 -0.9812 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.3247 0.4106 -0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2890 2.2989 -1.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3694 0.5640 -1.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3310 2.6044 1.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5551 1.4460 -1.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5350 2.5924 -0.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0315 0.7364 0.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6602 0.7321 1.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6212 -2.6247 0.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 48 1 0 0 0 0 2 18 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 6 1 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 15 2 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 13105360 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 11 43 29 33 13 10 28 3 46 22 36 16 45 44 9 19 26 7 23 12 15 39 6 20 38 18 37 30 35 24 27 2 31 14 40 5 8 25 4 34 42 21 17 41 32 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 11 1 -0.65 10 0.14 12 -0.29 14 0.14 15 -0.29 17 0.06 18 0.66 2 -0.57 37 0.15 43 0.15 48 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 13 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 1 acceptor 1 13 hydrophobe 1 2 acceptor 3 1 2 18 anion 4 14 15 16 17 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 18 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 00C7F8D000000001 > <PUBCHEM_MMFF94_ENERGY> 2.757 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.43 > <PUBCHEM_SHAPE_FINGERPRINT> 10354089 29 16226043418430700892 106641 1 10953457448995089660 11135609 127 18267864076970929660 11719270 70 17132116822854686367 13533116 47 16081355329009620505 13885169 127 11887683866814500763 13899415 154 14418137318230048630 14123256 10 18202846565595626225 14170010 4 17989487411808784498 14251752 14 17632578241083305305 14251757 52 15864362375851545670 14251764 18 16702306737479223387 14251764 46 17749106699265723521 14933364 13 18113899368953089997 15183329 4 16917359142581415169 15301273 46 17385724690913731935 18335252 114 18412257350987812053 20281389 69 18412823595038672577 20621476 8 18260827086408658887 221357 26 18411981356014967432 22224240 67 16081366376155817107 23035841 295 16415479368471716607 3014965 18 18334573512789741706 34797466 226 14562533968514094890 4325135 7 18410572895169021349 5283156 175 17203331096333039699 59682541 35 12612759030017490669 59682541 52 18410297986696263094 59755656 520 18336540595343529111 > <PUBCHEM_SHAPE_MULTIPOLES> 358.69 25.93 1.39 1.02 50.65 0.18 0.01 1.33 4.54 -3.19 0.08 -0.85 0.01 -0.12 > <PUBCHEM_SHAPE_SELFOVERLAP> 658.145 > <PUBCHEM_SHAPE_VOLUME> 226.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0062590 (5Z-hexadecenoic acid)