5280883 -OEChem-10051720233D 58 59 0 1 0 0 0 0 0999 V2000 -4.8032 -1.3070 -0.3484 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1267 -2.6180 -0.5078 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3467 -3.3282 -0.0954 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7372 -4.0873 0.9807 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3284 3.1736 0.4932 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6794 1.7560 1.1409 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6761 -0.1843 -0.0695 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9944 -1.5549 -0.3335 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.9877 -0.6141 0.6122 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9806 -2.5164 0.3599 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5535 -1.7385 1.5226 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8813 0.6296 -1.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6146 -1.6304 0.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6044 1.9406 -1.1969 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4745 -1.9188 -0.4967 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8620 -1.9950 0.0762 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0678 3.1345 -0.9026 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8500 -1.0526 -0.6249 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6021 3.3506 -0.6616 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2461 -1.0645 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2126 -0.0670 -0.6426 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2812 3.8982 0.7359 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6269 -0.1258 -0.0641 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2112 4.1403 0.9812 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5417 0.8897 -0.7323 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0569 2.8896 0.8785 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0865 0.4080 0.6442 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9769 -1.7701 -1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5450 0.1903 1.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5889 -3.5076 0.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8242 -1.4489 2.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4072 -2.2505 1.9786 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4408 0.0378 -2.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9094 0.7916 -1.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4979 -1.4375 1.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6830 1.8994 -1.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3687 -2.1190 -1.5603 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8563 -1.7479 1.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7207 4.0002 -0.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9459 -1.3374 -1.6810 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4557 -0.0289 -0.6013 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2482 4.0719 -1.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0229 2.4398 -0.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6717 -2.0724 -0.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1634 -0.8352 1.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8120 0.9473 -0.5224 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2580 -0.2626 -1.7213 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8175 4.8431 0.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6598 3.1961 1.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5947 0.0706 1.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0418 -1.1311 -0.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3615 4.5620 1.9808 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5741 4.8691 0.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0684 -4.5268 0.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6180 0.7008 -1.8079 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1689 1.9087 -0.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5475 0.8319 -0.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8838 2.3664 0.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 9 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 16 1 0 0 0 0 4 54 1 0 0 0 0 5 26 1 0 0 0 0 5 58 1 0 0 0 0 6 26 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 2 0 0 0 0 13 35 1 0 0 0 0 14 17 2 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 16 18 1 0 0 0 0 16 38 1 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 18 20 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 22 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 23 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 24 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 25 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 26 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 M END > DB03866 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/SGUKUZOVHSFKPH-YNNPMVKQSA-N/SDF?record_type=3d > [H][C@@](CCCCC)(OO)\C=C\[C@@]1([H])[C@@]2([H])C[C@]([H])(OO2)[C@]1([H])C\C=C/CCCC(O)=O > InChI=1S/C20H32O6/c1-2-3-6-9-15(24-23)12-13-17-16(18-14-19(17)26-25-18)10-7-4-5-8-11-20(21)22/h4,7,12-13,15-19,23H,2-3,5-6,8-11,14H2,1H3,(H,21,22)/b7-4-,13-12+/t15-,16+,17+,18-,19+/m0/s1 > SGUKUZOVHSFKPH-YNNPMVKQSA-N > C20H32O6 > 368.4645 > 368.219888756 > 6 > 58 > -0.9977583379735516 > 40.84761069184715 > 1 > 2 > 0 > 1 > (5Z)-7-[(1R,4S,5R,6R)-6-[(1E,3S)-3-hydroperoxyoct-1-en-1-yl]-2,3-dioxabicyclo[2.2.1]heptan-5-yl]hept-5-enoic acid > 4.31 > 4.406262963333332 > -4.15 > 0 > -1 > 2 > -1 > 11.712417615263744 > 4.355293577134534 > -4.236788543430819 > 85.22000000000001 > 99.3921 > 13 > 1 > 2.64e-02 g/l > biotin > 0 $$$$