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Showing structure for BMDB0062548 (9Z,15Z-octadecadienoic acid)
10062222 -OEChem-12262200243D 52 51 0 0 0 0 0 0 0999 V2000 -1.0669 -3.0687 1.3070 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2915 -1.0617 0.5679 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0930 -1.8795 -0.2136 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0478 -0.4494 -0.7613 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7401 -2.5018 0.1472 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5079 0.5714 0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7024 -2.5587 -0.9801 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4716 2.0053 -0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8215 2.5886 0.4176 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5546 2.7432 -0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3377 -3.1172 -0.5796 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8710 2.0106 -0.5414 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8787 2.9912 0.6669 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5792 3.3209 0.6933 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2564 1.8530 0.0936 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3618 -2.2768 0.4596 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2807 1.3031 -0.8570 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5428 -0.0051 -0.9947 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8456 -1.0809 -0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5748 -1.3875 1.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7390 -1.9051 0.6728 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5762 -2.5165 -0.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0681 -0.1582 -1.0410 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4579 -0.4141 -1.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9212 -3.5250 0.5010 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3244 -1.9620 1.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4936 0.2828 0.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1224 0.5429 1.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1046 -3.1681 -1.7985 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5499 -1.5520 -1.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4963 2.3291 -0.5204 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9500 2.0304 -1.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7362 1.9339 1.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1679 3.5639 0.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4582 3.4164 -1.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8565 1.7634 -0.6237 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3179 -3.1756 -1.4551 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4734 -4.1336 -0.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9501 2.6665 -1.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5204 1.0398 -0.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5518 3.4556 1.3826 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2492 4.0659 1.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1795 1.2425 0.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6104 2.8336 0.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8268 2.0151 -1.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3083 -0.3149 -1.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8098 -0.8108 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7995 -1.9854 -0.8340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5183 -2.5465 2.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0639 -2.1930 1.6196 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6134 -0.5156 1.7432 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6031 -1.7125 0.8901 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 49 1 0 0 0 0 2 16 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 11 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 13 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 12 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 14 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 16 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 15 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 14 2 0 0 0 0 13 41 1 0 0 0 0 14 42 1 0 0 0 0 15 17 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 17 18 2 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 19 20 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10062222 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 4 6 53 47 37 18 52 34 64 35 63 19 31 8 26 51 44 33 66 27 42 75 60 50 74 69 20 30 29 25 58 9 7 21 40 54 2 23 49 68 22 1 55 59 56 45 57 32 15 62 16 70 71 36 28 48 11 5 65 72 12 39 10 41 38 14 76 13 17 43 67 46 61 73 24 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.65 10 0.14 11 0.06 13 -0.29 14 -0.29 15 0.14 16 0.66 17 -0.29 18 -0.29 19 0.14 2 -0.57 41 0.15 42 0.15 45 0.15 46 0.15 49 0.5 8 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 2 acceptor 1 20 hydrophobe 3 1 2 16 anion 3 12 15 17 hydrophobe 3 9 10 14 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 20 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 2 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0099898E00000003 > <PUBCHEM_MMFF94_ENERGY> 6.5255 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.503 > <PUBCHEM_SHAPE_FINGERPRINT> 108634 29 18339653239646741518 12038231 1 18411418388717659444 12100795 323 17905324379047761541 12596599 1 17414163408309747716 13402501 40 18408887351552451252 14251757 17 18335702801230388113 14251764 38 18409450249939787213 15006816 218 18339077198168674013 17093844 170 18339916138684311472 19591789 44 18410853291375639549 19930381 70 18411697656028497284 20621476 13 18339924926044493346 3014063 31 18411700967622251964 463206 1 18051417266656971960 5047190 48 17113816856270304865 6433294 58 18411418453290043756 > <PUBCHEM_SHAPE_MULTIPOLES> 399.85 9.33 5.23 1.03 5.33 0.37 -0.05 -0.45 1.2 -2.8 -0.72 0.47 -0.28 1.42 > <PUBCHEM_SHAPE_SELFOVERLAP> 742.017 > <PUBCHEM_SHAPE_VOLUME> 249.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0062548 (9Z,15Z-octadecadienoic acid)