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Quantitative metabolomics services for biomarker discovery and validation.
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Showing structure for CHEM039493: 15-KETE
5353290 -OEChem-10101911183D 53 52 0 0 0 0 0 0 0999 V2000 3.5789 2.2268 1.2622 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1695 -0.9499 -0.6429 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2705 -3.1030 -1.2325 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0499 -1.0118 -0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0044 0.1760 -0.3841 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7457 -2.2879 0.2593 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3495 1.4652 -0.8758 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7595 -3.4367 0.4039 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3019 1.9786 0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9787 -3.3626 1.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1699 -3.2050 0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9034 -2.2818 0.9733 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9376 -1.9320 0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9332 2.1902 -0.4601 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0793 -0.9825 -0.5681 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8416 0.2938 -0.3591 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9499 2.6424 0.3295 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9710 1.4921 -0.5992 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3266 -2.1935 -0.4184 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8259 3.6123 0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7223 2.4336 0.3238 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3883 2.8922 -0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4273 3.3435 0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2635 -0.7504 0.5033 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5503 -1.2053 -1.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7945 -0.1014 -1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5006 0.3674 0.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2347 -2.1071 1.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5280 -2.5709 -0.4542 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1032 2.2518 -0.9953 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9074 1.2949 -1.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2758 -3.6613 -0.5521 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9803 -3.1954 1.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2764 -4.3395 0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5236 -4.3446 0.9259 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3385 -3.3731 2.1438 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8588 -4.0425 0.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8415 -3.2923 -0.8885 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0789 -2.4934 1.6628 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3271 -1.3087 1.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3919 -1.7927 1.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7708 1.9770 -1.5111 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6312 -1.1341 -1.5479 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6755 0.3217 -1.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2840 0.3258 0.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1292 2.8510 1.3807 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5288 1.5906 -1.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2288 4.4934 0.5944 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8098 3.8657 -0.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1558 2.3401 1.3166 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5558 2.6940 -1.2175 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2670 3.5335 1.6222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5695 -0.8699 -1.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 19 1 0 0 0 0 2 53 1 0 0 0 0 3 19 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 14 1 0 0 0 0 10 11 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 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 19 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 2 0 0 0 0 13 41 1 0 0 0 0 14 17 2 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 15 43 1 0 0 0 0 16 18 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 22 1 0 0 0 0 17 46 1 0 0 0 0 18 21 2 0 0 0 0 18 47 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 22 23 2 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5353290 > <PUBCHEM_CONFORMER_RMSD> 1.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 40 13 57 22 54 31 19 38 30 12 25 51 71 9 35 6 2 27 48 63 53 59 50 34 20 44 39 67 21 33 70 68 66 62 8 29 46 61 52 15 7 36 64 58 65 24 47 42 69 28 17 18 45 4 32 37 23 56 5 60 43 26 41 16 3 49 10 55 11 14 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 27 1 -0.57 11 0.14 12 0.06 13 -0.29 14 -0.14 15 -0.29 16 0.28 17 -0.15 18 -0.29 19 0.66 2 -0.65 20 0.28 21 -0.29 22 -0.15 23 -0.29 3 -0.57 41 0.15 42 0.15 43 0.15 46 0.15 47 0.15 50 0.15 51 0.15 52 0.15 53 0.5 7 0.06 9 0.49 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 14 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 8 hydrophobe 3 2 3 19 anion 4 10 11 12 13 hydrophobe 4 4 5 6 7 hydrophobe > <PUBCHEM_HEAVY_ATOM_COUNT> 23 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0051AF4A00000001 > <PUBCHEM_MMFF94_ENERGY> 11.23 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.579 > <PUBCHEM_SHAPE_FINGERPRINT> 10864689 126 17042613011751961774 1100329 8 18122063100448738136 13402501 40 18340490083869723645 14251757 5 18119259595022479588 14251764 38 18339646637580322398 15256400 18 18410574002384197893 19591789 44 18338514115013426204 19930381 70 16537073572791816379 3014063 31 18410575119481740210 325973 47 18267305335304314342 338550 245 18335423405276590572 3493558 16 18267308638054952846 437795 70 17766857030597274246 6437827 68 18410856525654669044 > <PUBCHEM_SHAPE_MULTIPOLES> 455.72 11.08 6.21 0.96 5.46 0.68 -0.04 1.2 0.79 -1.82 -1.06 0.06 0.2 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 867.032 > <PUBCHEM_SHAPE_VOLUME> 277.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM039493: 15-KETE
