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Showing structure for BMDB0004699 (8(S)-HPETE)
9548880 -OEChem-09032120523D 56 55 0 1 0 0 0 0 0999 V2000 4.0308 -0.1852 0.8320 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1669 -0.6747 -2.1196 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2556 -0.7863 1.3291 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7753 -2.8042 -1.5987 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2174 2.3906 1.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2364 1.1037 1.9577 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9106 3.1781 1.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5637 0.3607 1.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2272 -3.5342 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1869 -3.3984 -0.5394 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8859 4.4254 0.4358 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5967 -0.8968 2.6593 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9427 -2.3356 0.5481 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5410 -1.1003 -0.1450 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5142 -2.5619 1.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7233 -2.0274 1.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5244 -2.0141 -1.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0176 4.6562 -0.5285 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1147 3.6988 -0.8931 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5698 -0.4411 -1.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7476 2.6490 -1.9106 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1303 0.8255 -1.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1911 1.3830 -1.9735 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9418 -1.9108 -1.6054 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0603 3.0274 1.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3716 2.1356 0.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0720 1.3510 3.0135 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4101 0.4534 1.6464 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0785 2.5020 1.0596 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7927 3.4783 2.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3926 1.0149 2.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7215 0.0899 0.7552 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9143 -3.4236 -0.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3433 -4.5520 0.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9165 -3.6566 0.2400 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3155 -4.1481 -1.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6469 5.1761 0.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8015 -1.5898 2.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5553 -1.4110 2.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4706 -0.6554 3.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7799 -3.1169 -0.1979 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6824 -2.7595 1.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3925 -1.4267 -0.7582 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2973 -2.3098 1.8261 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8444 -1.3492 2.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4021 -1.2520 -0.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8459 -1.7836 -1.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0482 5.5821 -1.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5648 3.2884 0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9141 4.3054 -1.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2092 -1.0791 -1.8992 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0690 2.9695 -2.7002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4976 1.4571 -0.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8405 0.7436 -2.7794 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0784 -0.5851 -2.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8986 -1.0359 2.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 14 1 0 0 0 0 2 24 1 0 0 0 0 2 55 1 0 0 0 0 3 56 1 0 0 0 0 4 24 2 0 0 0 0 5 6 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 12 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 15 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 17 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 18 2 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 14 1 0 0 0 0 13 16 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 20 1 0 0 0 0 14 43 1 0 0 0 0 15 16 2 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 17 24 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 18 48 1 0 0 0 0 19 21 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 22 2 0 0 0 0 20 51 1 0 0 0 0 21 23 2 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9548880 > <PUBCHEM_CONFORMER_RMSD> 1.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 86 62 63 111 10 75 89 17 47 22 2 71 116 101 94 45 98 106 33 32 97 41 31 100 19 26 82 102 114 88 12 103 109 38 9 105 4 74 7 25 76 112 81 65 83 72 48 93 24 28 117 50 27 115 70 3 56 40 91 77 119 59 54 92 42 11 110 30 84 13 113 99 61 67 104 60 79 18 66 90 96 35 29 43 5 37 20 108 46 36 57 118 68 15 80 21 87 85 53 55 39 23 95 6 16 73 69 51 34 49 107 8 44 58 52 78 14 64 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 29 1 -0.28 11 -0.29 13 0.14 14 0.42 15 -0.29 16 -0.29 17 0.06 18 -0.29 19 0.28 2 -0.65 20 -0.29 21 -0.29 22 -0.15 23 -0.15 24 0.66 3 -0.4 37 0.15 4 -0.57 44 0.15 45 0.15 48 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.5 56 0.4 7 0.14 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 15 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 12 hydrophobe 1 2 acceptor 1 4 acceptor 3 2 4 24 anion 4 9 10 15 17 hydrophobe 5 5 6 7 8 11 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 4 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0091B45000000001 > <PUBCHEM_MMFF94_ENERGY> 14.0416 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.503 > <PUBCHEM_SHAPE_FINGERPRINT> 12100795 323 17473828325065164965 12156800 1 16886886100165677297 13402501 40 15741643275703249717 19026451 147 17769930504577109663 20600515 1 17691357127112605938 20764821 26 17113844322585767033 21315764 21 17897152736190323125 3493558 16 17623826321662444424 35225 105 17199070385163495125 445580 8 18198368198594918011 > <PUBCHEM_SHAPE_MULTIPOLES> 470.43 6.72 6.54 2.44 0.55 3.21 0.13 -5 -3.62 -1.31 2.01 -0.95 1.69 2.14 > <PUBCHEM_SHAPE_SELFOVERLAP> 890.391 > <PUBCHEM_SHAPE_VOLUME> 288.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0004699 (8(S)-HPETE)