5281232 -OEChem-01051816583D 48 47 0 0 0 0 0 0 0999 V2000 8.9186 -1.1992 -0.5850 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2152 2.2161 -0.2991 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0636 0.7058 -0.1395 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2923 0.1349 0.6014 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7050 0.0864 0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1774 -1.8969 0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6431 -0.7335 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1377 -1.0547 0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0927 -0.3171 -0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5800 -1.5642 0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2367 -0.4364 0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7303 -1.3488 0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4566 1.5128 0.6207 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9490 -3.3330 -0.3311 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1809 0.4593 0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1452 -0.4020 -0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5428 0.0052 -0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5536 -0.1193 0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6711 0.7307 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2018 1.0132 -0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7344 2.1749 0.4414 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6046 2.2230 -0.9063 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0026 0.1047 -0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6610 1.0381 0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8476 -1.7578 -0.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3521 -0.0317 0.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2280 -1.3563 -0.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1870 -2.3417 0.7215 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0621 0.5589 0.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4533 -2.3548 -0.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8308 2.2064 -0.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4204 1.7963 0.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9854 1.7162 1.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8380 -3.7623 -0.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7218 -3.9389 0.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1420 -3.4483 -1.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0545 1.4943 0.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5339 0.3580 -0.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6056 -1.0402 -0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1067 -0.9298 0.5632 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3693 2.2832 1.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7670 2.6132 0.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1656 2.7787 -0.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5374 2.1269 -1.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7254 3.1037 -0.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1008 2.4171 -1.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8016 -1.5933 -0.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1743 2.2513 -0.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 47 1 0 0 0 0 2 24 1 0 0 0 0 2 48 1 0 0 0 0 3 23 2 0 0 0 0 4 24 2 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 7 11 1 0 0 0 0 7 25 1 0 0 0 0 8 12 1 0 0 0 0 8 26 1 0 0 0 0 9 15 2 0 0 0 0 9 27 1 0 0 0 0 10 16 2 0 0 0 0 10 28 1 0 0 0 0 11 12 2 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 17 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 2 0 0 0 0 17 39 1 0 0 0 0 18 20 2 0 0 0 0 18 40 1 0 0 0 0 19 21 1 0 0 0 0 19 23 1 0 0 0 0 20 22 1 0 0 0 0 20 24 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 M END > DB05974 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PANKHBYNKQNAHN-MQQNZMFNSA-N/SDF?record_type=3d > C\C(\C=C\C=C(/C)C(O)=O)=C/C=C/C=C(\C)/C=C/C=C(\C)C(O)=O > InChI=1S/C20H24O4/c1-15(11-7-13-17(3)19(21)22)9-5-6-10-16(2)12-8-14-18(4)20(23)24/h5-14H,1-4H3,(H,21,22)(H,23,24)/b6-5+,11-7+,12-8+,15-9+,16-10+,17-13+,18-14+ > PANKHBYNKQNAHN-MQQNZMFNSA-N > C20H24O4 > 328.408 > 328.167459253 > 4 > 48 > 38.06816135622621 > 1 > 2 > 0 > 1 > (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioic acid > 4.54 > 4.400203230666667 > -4.77 > 0 > 0 > -2 > 5.007625110162146 > 4.405565118834184 > 74.60000000000001 > 103.79679999999999 > 8 > 1 > 5.58e-03 g/l > crocetin > 0 $$$$